Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:19:18 UTC

Update Date

2021-09-26 23:03:55 UTC

HMDB ID

HMDB0251738

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elbasvir

Description

Elbasvir belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Elbasvir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Elbasvir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Elbasvir is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112111192D          

 65 73  0  0  0  0            999 V2000
   -6.4604   -4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077   -3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971   -1.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255    0.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -2.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -2.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -3.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -3.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -4.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -5.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -6.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -6.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -6.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -4.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2024   -2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6550   -3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840   -4.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8497   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 24 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
  4 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

HMDB0251738
     RDKit          3D
Elbasvir
120128  0  0  0  0  0  0  0  0999 V2000
   16.7612    0.7590   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119    1.5733   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    1.0915    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3235   -0.0983    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    1.9110    0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592    1.2735    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    1.3517   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220    1.3130   -1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.4562   -0.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693    1.4928   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789    2.5330   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    2.8234   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    1.5695   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.4679   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513   -0.7702   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -1.4453   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -0.6174   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -0.8857   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.0731    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.1424    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3211   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -2.2834   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -2.0502   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -3.4356   -1.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -3.8016   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -4.9991   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -6.0845   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -7.1904    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -7.2278    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -6.1722    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -5.0794    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -2.7344   -0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.5684   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.7142    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.4043   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.0341    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.8941   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.5072    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893   -2.1471   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -1.3602    0.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6700   -0.2485    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4637    0.8529    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    2.1271    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    2.6119    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    1.9096   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354    1.2767    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9151    1.1173    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3626    0.5383    1.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9580    1.5921   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1620    1.9449    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6467    3.2589    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1060    4.2358    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7826    3.5476    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3241    4.8409    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3238    0.5361   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1635    0.1179   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4041    1.0627   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.3386    0.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -3.1205   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -3.4855   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -2.6192   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.5460   -0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    1.9084    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    1.3368    2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9699    1.8389    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    0.0872   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6571    1.4236   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8660    0.1458    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2197    2.8884   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042    0.1903    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    0.5056   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    1.8086   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820    3.4558   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    2.1487   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.8728   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    3.7339   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    1.6948    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -2.4703   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    0.9962    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.6121    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -2.7951   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -4.0916   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -6.0777   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -8.0608    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -8.0904    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -6.2303    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.2700    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.2787    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.0644    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -3.1039   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8478    0.5776    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    2.8182    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    1.9947    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    3.7179    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.3576   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5736    2.6261   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    1.1431   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5779    2.4811   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6385    1.1809    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1132    5.3946    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8245    5.4079    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4134    4.7946    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7862   -0.3386   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4106   -0.3848   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4459   -0.6652   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7081    0.9437   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0761    0.2377   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0554    1.8249   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0074    1.5287   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895    0.4156    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -3.8098   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -4.4488   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    1.3714    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655    3.0161    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649    0.4698    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763    2.0926    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    0.9293    3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115    2.5042    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211    0.8062    3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632    2.3158    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 49 55  1  0
 55 56  1  0
 55 57  1  0
 41 58  1  0
 37 59  2  0
 59 60  1  0
 60 61  2  0
 17 62  1  0
  6 63  1  0
 63 64  1  0
 63 65  1  0
 13  9  1  0
 62 14  1  0
 23 18  1  0
 31 26  1  0
 61 32  1  0
 33 21  1  0
 61 35  1  0
 58 38  1  0
 46 42  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  5 69  1  0
  6 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 16 78  1  0
 19 79  1  0
 20 80  1  0
 23 81  1  0
 25 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 31 87  1  0
 34 88  1  0
 36 89  1  0
 39 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 49 98  1  0
 50 99  1  0
 54100  1  0
 54101  1  0
 54102  1  0
 55103  1  0
 56104  1  0
 56105  1  0
 56106  1  0
 57107  1  0
 57108  1  0
 57109  1  0
 58110  1  0
 59111  1  0
 60112  1  0
 62113  1  0
 63114  1  0
 64115  1  0
 64116  1  0
 64117  1  0
 65118  1  0
 65119  1  0
 65120  1  0
M  END


  Mrv1652309112111192D          

 65 73  0  0  0  0            999 V2000
   -6.4604   -4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077   -3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971   -1.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255    0.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230   -1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -2.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -2.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -3.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -3.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -5.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -4.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -5.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -6.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -6.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -6.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -4.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2024   -2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6550   -3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840   -4.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8497   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 24 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
  4 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251738

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC2=C(C=C1)N1C(OC3=C(C=CC(=C3)C3=CN=C(N3)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)

> <INCHI_KEY>
BVAZQCUMNICBAQ-UHFFFAOYSA-N

> <FORMULA>
C49H55N9O7

> <MOLECULAR_WEIGHT>
882.035

> <EXACT_MASS>
881.422445147

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
98.61792339332692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-{1-[2-(5-{5-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-1H-imidazol-5-yl]-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-14-yl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
6.14053560633333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.703025669180535

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.106176822101656

> <JCHEM_PKA_STRONGEST_BASIC>
6.0593611017339555

> <JCHEM_POLAR_SURFACE_AREA>
188.79999999999998

> <JCHEM_REFRACTIVITY>
241.52389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{1-[2-(4-{5-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-3H-imidazol-4-yl]-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-14-yl}-3H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251738
     RDKit          3D
Elbasvir
120128  0  0  0  0  0  0  0  0999 V2000
   16.7612    0.7590   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119    1.5733   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    1.0915    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3235   -0.0983    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    1.9110    0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592    1.2735    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    1.3517   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220    1.3130   -1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.4562   -0.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693    1.4928   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789    2.5330   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    2.8234   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    1.5695   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.4679   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513   -0.7702   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -1.4453   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -0.6174   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -0.8857   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.0731    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.1424    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3211   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -2.2834   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -2.0502   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -3.4356   -1.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -3.8016   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -4.9991   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -6.0845   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -7.1904    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -7.2278    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -6.1722    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -5.0794    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -2.7344   -0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.5684   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.7142    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.4043   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.0341    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.8941   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.5072    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893   -2.1471   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -1.3602    0.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6700   -0.2485    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4637    0.8529    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    2.1271    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    2.6119    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    1.9096   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354    1.2767    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9151    1.1173    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3626    0.5383    1.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9580    1.5921   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1620    1.9449    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6467    3.2589    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1060    4.2358    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7826    3.5476    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3241    4.8409    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3238    0.5361   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1635    0.1179   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4041    1.0627   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.3386    0.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -3.1205   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -3.4855   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -2.6192   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.5460   -0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    1.9084    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    1.3368    2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9699    1.8389    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    0.0872   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6571    1.4236   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8660    0.1458    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2197    2.8884   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042    0.1903    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    0.5056   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    1.8086   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820    3.4558   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    2.1487   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.8728   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    3.7339   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    1.6948    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -2.4703   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    0.9962    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.6121    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -2.7951   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -4.0916   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -6.0777   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -8.0608    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -8.0904    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -6.2303    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.2700    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.2787    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.0644    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -3.1039   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8478    0.5776    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    2.8182    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    1.9947    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    3.7179    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.3576   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5736    2.6261   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    1.1431   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5779    2.4811   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6385    1.1809    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1132    5.3946    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8245    5.4079    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4134    4.7946    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7862   -0.3386   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4106   -0.3848   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4459   -0.6652   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7081    0.9437   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0761    0.2377   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0554    1.8249   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0074    1.5287   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895    0.4156    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -3.8098   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -4.4488   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    1.3714    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655    3.0161    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649    0.4698    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763    2.0926    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    0.9293    3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115    2.5042    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211    0.8062    3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632    2.3158    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 49 55  1  0
 55 56  1  0
 55 57  1  0
 41 58  1  0
 37 59  2  0
 59 60  1  0
 60 61  2  0
 17 62  1  0
  6 63  1  0
 63 64  1  0
 63 65  1  0
 13  9  1  0
 62 14  1  0
 23 18  1  0
 31 26  1  0
 61 32  1  0
 33 21  1  0
 61 35  1  0
 58 38  1  0
 46 42  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  5 69  1  0
  6 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 16 78  1  0
 19 79  1  0
 20 80  1  0
 23 81  1  0
 25 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 31 87  1  0
 34 88  1  0
 36 89  1  0
 39 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 49 98  1  0
 50 99  1  0
 54100  1  0
 54101  1  0
 54102  1  0
 55103  1  0
 56104  1  0
 56105  1  0
 56106  1  0
 57107  1  0
 57108  1  0
 57109  1  0
 58110  1  0
 59111  1  0
 60112  1  0
 62113  1  0
 63114  1  0
 64115  1  0
 64116  1  0
 64117  1  0
 65118  1  0
 65119  1  0
 65120  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -12.059  -8.062   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.214  -6.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.677  -6.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.907  -5.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.062  -4.112   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.525  -4.200   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0     -11.755  -2.736   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -13.274  -2.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.508  -0.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.132  -0.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.049  -1.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.527  -1.134   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -8.821   0.235   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -7.301  -0.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.067  -1.535   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -8.443  -2.228   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.699  -2.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.403  -1.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.034  -2.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.961  -3.653   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.257  -4.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.625  -3.779   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.476  -4.058   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.783  -5.434   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.754  -5.522   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.599  -4.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.907  -2.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.631  -2.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.594  -1.569   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.752  -1.571   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.289  -1.659   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.982  -3.035   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.137  -4.322   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.519  -3.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.494  -1.931   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.929  -2.490   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.841  -4.027   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.352  -4.418   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.033  -5.002   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.523  -4.611   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.355  -5.906   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.380  -7.098   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.945  -6.539   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.650  -7.372   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.281  -6.666   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.723  -8.910   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.092  -9.616   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.387  -8.783   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.165 -11.154   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       6.427  -9.743   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.501 -11.281   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.869 -11.987   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.205 -12.113   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.836 -11.408   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.628  -6.721   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.935  -8.097   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.780  -9.384   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.318  -9.296   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.010  -7.921   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.165  -6.633   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0     -13.444  -5.311   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0     -14.289  -6.599   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -13.597  -7.974   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -15.827  -6.511   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -16.519  -5.135   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   61                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   19                                                       
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   26                                                       
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   34                                                       
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   24   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61    4   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

COMPND    HMDB0251738
HETATM    1  C1  UNL     1      16.761   0.759  -0.408  1.00  0.00           C  
HETATM    2  O1  UNL     1      15.612   1.573  -0.394  1.00  0.00           O  
HETATM    3  C2  UNL     1      14.376   1.091   0.064  1.00  0.00           C  
HETATM    4  O2  UNL     1      14.323  -0.098   0.463  1.00  0.00           O  
HETATM    5  N1  UNL     1      13.232   1.911   0.079  1.00  0.00           N  
HETATM    6  C3  UNL     1      11.959   1.274   0.600  1.00  0.00           C  
HETATM    7  C4  UNL     1      11.039   1.352  -0.507  1.00  0.00           C  
HETATM    8  O3  UNL     1      11.722   1.313  -1.677  1.00  0.00           O  
HETATM    9  N2  UNL     1       9.680   1.456  -0.751  1.00  0.00           N  
HETATM   10  C5  UNL     1       9.169   1.493  -2.172  1.00  0.00           C  
HETATM   11  C6  UNL     1       8.079   2.533  -2.163  1.00  0.00           C  
HETATM   12  C7  UNL     1       7.825   2.823  -0.695  1.00  0.00           C  
HETATM   13  C8  UNL     1       8.472   1.570  -0.003  1.00  0.00           C  
HETATM   14  C9  UNL     1       7.480   0.468  -0.335  1.00  0.00           C  
HETATM   15  N3  UNL     1       7.751  -0.770  -0.775  1.00  0.00           N  
HETATM   16  C10 UNL     1       6.572  -1.445  -0.915  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.547  -0.617  -0.556  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.112  -0.886  -0.508  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.251   0.073   0.018  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.890  -0.142   0.073  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.348  -1.321  -0.396  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.175  -2.283  -0.922  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.554  -2.050  -0.969  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.592  -3.436  -1.383  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.262  -3.802  -1.241  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.264  -4.999  -0.325  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.068  -6.085  -0.618  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.114  -7.190   0.198  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.341  -7.228   1.341  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.467  -6.172   1.662  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.486  -5.079   0.821  1.00  0.00           C  
HETATM   32  N4  UNL     1      -0.584  -2.734  -0.753  1.00  0.00           N  
HETATM   33  C25 UNL     1      -0.089  -1.568  -0.316  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.067  -0.714   0.125  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.267  -1.404  -0.054  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.577  -1.034   0.204  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.618  -1.894  -0.075  1.00  0.00           C  
HETATM   38  C30 UNL     1      -6.003  -1.507   0.207  1.00  0.00           C  
HETATM   39  C31 UNL     1      -7.189  -2.147  -0.044  1.00  0.00           C  
HETATM   40  N5  UNL     1      -8.193  -1.360   0.401  1.00  0.00           N  
HETATM   41  C32 UNL     1      -7.670  -0.248   0.923  1.00  0.00           C  
HETATM   42  C33 UNL     1      -8.464   0.853   1.516  1.00  0.00           C  
HETATM   43  C34 UNL     1      -7.639   2.127   1.579  1.00  0.00           C  
HETATM   44  C35 UNL     1      -7.708   2.612   0.143  1.00  0.00           C  
HETATM   45  C36 UNL     1      -8.907   1.910  -0.484  1.00  0.00           C  
HETATM   46  N6  UNL     1      -9.535   1.277   0.642  1.00  0.00           N  
HETATM   47  C37 UNL     1     -10.915   1.117   0.860  1.00  0.00           C  
HETATM   48  O5  UNL     1     -11.363   0.538   1.914  1.00  0.00           O  
HETATM   49  C38 UNL     1     -11.958   1.592  -0.077  1.00  0.00           C  
HETATM   50  N7  UNL     1     -13.162   1.945   0.698  1.00  0.00           N  
HETATM   51  C39 UNL     1     -13.647   3.259   0.771  1.00  0.00           C  
HETATM   52  O6  UNL     1     -13.106   4.236   0.190  1.00  0.00           O  
HETATM   53  O7  UNL     1     -14.783   3.548   1.515  1.00  0.00           O  
HETATM   54  C40 UNL     1     -15.324   4.841   1.641  1.00  0.00           C  
HETATM   55  C41 UNL     1     -12.324   0.536  -1.091  1.00  0.00           C  
HETATM   56  C42 UNL     1     -11.164   0.118  -1.921  1.00  0.00           C  
HETATM   57  C43 UNL     1     -13.404   1.063  -2.010  1.00  0.00           C  
HETATM   58  N8  UNL     1      -6.327  -0.339   0.803  1.00  0.00           N  
HETATM   59  C44 UNL     1      -4.287  -3.121  -0.614  1.00  0.00           C  
HETATM   60  C45 UNL     1      -2.982  -3.485  -0.868  1.00  0.00           C  
HETATM   61  C46 UNL     1      -1.929  -2.619  -0.587  1.00  0.00           C  
HETATM   62  N9  UNL     1       6.152   0.546  -0.208  1.00  0.00           N  
HETATM   63  C47 UNL     1      11.700   1.908   1.905  1.00  0.00           C  
HETATM   64  C48 UNL     1      10.548   1.337   2.637  1.00  0.00           C  
HETATM   65  C49 UNL     1      12.970   1.839   2.749  1.00  0.00           C  
HETATM   66  H1  UNL     1      16.745   0.087  -1.284  1.00  0.00           H  
HETATM   67  H2  UNL     1      17.657   1.424  -0.548  1.00  0.00           H  
HETATM   68  H3  UNL     1      16.866   0.146   0.516  1.00  0.00           H  
HETATM   69  H4  UNL     1      13.220   2.888  -0.237  1.00  0.00           H  
HETATM   70  H5  UNL     1      12.204   0.190   0.776  1.00  0.00           H  
HETATM   71  H6  UNL     1       8.818   0.506  -2.469  1.00  0.00           H  
HETATM   72  H7  UNL     1       9.986   1.809  -2.807  1.00  0.00           H  
HETATM   73  H8  UNL     1       8.382   3.456  -2.665  1.00  0.00           H  
HETATM   74  H9  UNL     1       7.187   2.149  -2.687  1.00  0.00           H  
HETATM   75  H10 UNL     1       6.759   2.873  -0.512  1.00  0.00           H  
HETATM   76  H11 UNL     1       8.327   3.734  -0.366  1.00  0.00           H  
HETATM   77  H12 UNL     1       8.447   1.695   1.037  1.00  0.00           H  
HETATM   78  H13 UNL     1       6.440  -2.470  -1.252  1.00  0.00           H  
HETATM   79  H14 UNL     1       3.686   0.996   0.385  1.00  0.00           H  
HETATM   80  H15 UNL     1       1.233   0.612   0.484  1.00  0.00           H  
HETATM   81  H16 UNL     1       4.199  -2.795  -1.373  1.00  0.00           H  
HETATM   82  H17 UNL     1      -0.156  -4.092  -2.233  1.00  0.00           H  
HETATM   83  H18 UNL     1       1.680  -6.078  -1.503  1.00  0.00           H  
HETATM   84  H19 UNL     1       1.723  -8.061   0.016  1.00  0.00           H  
HETATM   85  H20 UNL     1       0.351  -8.090   2.011  1.00  0.00           H  
HETATM   86  H21 UNL     1      -1.063  -6.230   2.562  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.126  -4.270   1.116  1.00  0.00           H  
HETATM   88  H23 UNL     1      -1.030   0.279   0.534  1.00  0.00           H  
HETATM   89  H24 UNL     1      -3.784  -0.064   0.628  1.00  0.00           H  
HETATM   90  H25 UNL     1      -7.262  -3.104  -0.513  1.00  0.00           H  
HETATM   91  H26 UNL     1      -8.848   0.578   2.528  1.00  0.00           H  
HETATM   92  H27 UNL     1      -8.252   2.818   2.235  1.00  0.00           H  
HETATM   93  H28 UNL     1      -6.630   1.995   1.961  1.00  0.00           H  
HETATM   94  H29 UNL     1      -7.829   3.718   0.118  1.00  0.00           H  
HETATM   95  H30 UNL     1      -6.817   2.358  -0.432  1.00  0.00           H  
HETATM   96  H31 UNL     1      -9.574   2.626  -1.010  1.00  0.00           H  
HETATM   97  H32 UNL     1      -8.557   1.143  -1.194  1.00  0.00           H  
HETATM   98  H33 UNL     1     -11.578   2.481  -0.597  1.00  0.00           H  
HETATM   99  H34 UNL     1     -13.639   1.181   1.187  1.00  0.00           H  
HETATM  100  H35 UNL     1     -15.113   5.395   0.713  1.00  0.00           H  
HETATM  101  H36 UNL     1     -14.824   5.408   2.467  1.00  0.00           H  
HETATM  102  H37 UNL     1     -16.413   4.795   1.771  1.00  0.00           H  
HETATM  103  H38 UNL     1     -12.786  -0.339  -0.558  1.00  0.00           H  
HETATM  104  H39 UNL     1     -10.411  -0.385  -1.280  1.00  0.00           H  
HETATM  105  H40 UNL     1     -11.446  -0.665  -2.672  1.00  0.00           H  
HETATM  106  H41 UNL     1     -10.708   0.944  -2.471  1.00  0.00           H  
HETATM  107  H42 UNL     1     -14.076   0.238  -2.324  1.00  0.00           H  
HETATM  108  H43 UNL     1     -14.055   1.825  -1.514  1.00  0.00           H  
HETATM  109  H44 UNL     1     -13.007   1.529  -2.933  1.00  0.00           H  
HETATM  110  H45 UNL     1      -5.690   0.416   1.141  1.00  0.00           H  
HETATM  111  H46 UNL     1      -5.101  -3.810  -0.840  1.00  0.00           H  
HETATM  112  H47 UNL     1      -2.710  -4.449  -1.292  1.00  0.00           H  
HETATM  113  H48 UNL     1       5.618   1.371   0.115  1.00  0.00           H  
HETATM  114  H49 UNL     1      11.566   3.016   1.702  1.00  0.00           H  
HETATM  115  H50 UNL     1      10.065   0.470   2.144  1.00  0.00           H  
HETATM  116  H51 UNL     1       9.776   2.093   2.879  1.00  0.00           H  
HETATM  117  H52 UNL     1      10.948   0.929   3.612  1.00  0.00           H  
HETATM  118  H53 UNL     1      12.811   2.504   3.643  1.00  0.00           H  
HETATM  119  H54 UNL     1      13.221   0.806   3.039  1.00  0.00           H  
HETATM  120  H55 UNL     1      13.763   2.316   2.140  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   69
CONECT    6    7   63   70
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77
CONECT   14   15   15   62
CONECT   15   16
CONECT   16   17   17   78
CONECT   17   18   62
CONECT   18   19   19   23
CONECT   19   20   79
CONECT   20   21   21   80
CONECT   21   22   33
CONECT   22   23   23   24
CONECT   23   81
CONECT   24   25
CONECT   25   26   32   82
CONECT   26   27   27   31
CONECT   27   28   83
CONECT   28   29   29   84
CONECT   29   30   85
CONECT   30   31   31   86
CONECT   31   87
CONECT   32   33   61
CONECT   33   34   34
CONECT   34   35   88
CONECT   35   36   36   61
CONECT   36   37   89
CONECT   37   38   59   59
CONECT   38   39   39   58
CONECT   39   40   90
CONECT   40   41   41
CONECT   41   42   58
CONECT   42   43   46   91
CONECT   43   44   92   93
CONECT   44   45   94   95
CONECT   45   46   96   97
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50   55   98
CONECT   50   51   99
CONECT   51   52   52   53
CONECT   53   54
CONECT   54  100  101  102
CONECT   55   56   57  103
CONECT   56  104  105  106
CONECT   57  107  108  109
CONECT   58  110
CONECT   59   60  111
CONECT   60   61   61  112
CONECT   62  113
CONECT   63   64   65  114
CONECT   64  115  116  117
CONECT   65  118  119  120
END

HMDB0251738
     RDKit          3D
Elbasvir
120128  0  0  0  0  0  0  0  0999 V2000
   16.7612    0.7590   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6119    1.5733   -0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    1.0915    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3235   -0.0983    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    1.9110    0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592    1.2735    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    1.3517   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220    1.3130   -1.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.4562   -0.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693    1.4928   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789    2.5330   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252    2.8234   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    1.5695   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802    0.4679   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513   -0.7702   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -1.4453   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -0.6174   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -0.8857   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.0731    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.1424    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3211   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -2.2834   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -2.0502   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -3.4356   -1.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -3.8016   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -4.9991   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -6.0845   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -7.1904    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -7.2278    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -6.1722    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -5.0794    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -2.7344   -0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.5684   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.7142    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.4043   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -1.0341    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.8941   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.5072    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1893   -2.1471   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926   -1.3602    0.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6700   -0.2485    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4637    0.8529    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    2.1271    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    2.6119    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    1.9096   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354    1.2767    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9151    1.1173    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3626    0.5383    1.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9580    1.5921   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1620    1.9449    0.6976 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6467    3.2589    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1060    4.2358    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7826    3.5476    1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3241    4.8409    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3238    0.5361   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1635    0.1179   -1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4041    1.0627   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.3386    0.8032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -3.1205   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -3.4855   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -2.6192   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    0.5460   -0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    1.9084    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    1.3368    2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9699    1.8389    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    0.0872   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6571    1.4236   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8660    0.1458    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2197    2.8884   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042    0.1903    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    0.5056   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    1.8086   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820    3.4558   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871    2.1487   -2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.8728   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    3.7339   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    1.6948    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -2.4703   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    0.9962    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.6121    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -2.7951   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -4.0916   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -6.0777   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -8.0608    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -8.0904    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -6.2303    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -4.2700    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.2787    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -0.0644    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -3.1039   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8478    0.5776    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    2.8182    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    1.9947    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    3.7179    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.3576   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5736    2.6261   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565    1.1431   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5779    2.4811   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6385    1.1809    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1132    5.3946    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8245    5.4079    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4134    4.7946    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7862   -0.3386   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4106   -0.3848   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4459   -0.6652   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7081    0.9437   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0761    0.2377   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0554    1.8249   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0074    1.5287   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895    0.4156    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -3.8098   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -4.4488   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    1.3714    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655    3.0161    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649    0.4698    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763    2.0926    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    0.9293    3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115    2.5042    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211    0.8062    3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632    2.3158    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 25 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 49 55  1  0
 55 56  1  0
 55 57  1  0
 41 58  1  0
 37 59  2  0
 59 60  1  0
 60 61  2  0
 17 62  1  0
  6 63  1  0
 63 64  1  0
 63 65  1  0
 13  9  1  0
 62 14  1  0
 23 18  1  0
 31 26  1  0
 61 32  1  0
 33 21  1  0
 61 35  1  0
 58 38  1  0
 46 42  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  5 69  1  0
  6 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 16 78  1  0
 19 79  1  0
 20 80  1  0
 23 81  1  0
 25 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  0
 31 87  1  0
 34 88  1  0
 36 89  1  0
 39 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 49 98  1  0
 50 99  1  0
 54100  1  0
 54101  1  0
 54102  1  0
 55103  1  0
 56104  1  0
 56105  1  0
 56106  1  0
 57107  1  0
 57108  1  0
 57109  1  0
 58110  1  0
 59111  1  0
 60112  1  0
 62113  1  0
 63114  1  0
 64115  1  0
 64116  1  0
 64117  1  0
 65118  1  0
 65119  1  0
 65120  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₉H₅₅N₉O₇

Average Molecular Weight

882.035

Monoisotopic Molecular Weight

881.422445147

IUPAC Name

methyl N-{1-[2-(5-{5-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-1H-imidazol-5-yl]-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-14-yl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

Traditional Name

methyl N-{1-[2-(4-{5-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-3H-imidazol-4-yl]-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-14-yl}-3H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate

CAS Registry Number

Not Available

SMILES

COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC2=C(C=C1)N1C(OC3=C(C=CC(=C3)C3=CN=C(N3)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)

InChI Key

BVAZQCUMNICBAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid amide
Indole
Indole or derivatives
N-acylpyrrolidine
Monocyclic benzene moiety
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboximidic acid derivative
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.78	ALOGPS
logP	6.14	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	6.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	241.52 m³·mol⁻¹	ChemAxon
Polarizability	98.62 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	287.019	30932474
DeepCCS	[M-H]-	285.146	30932474
DeepCCS	[M-2H]-	319.173	30932474
DeepCCS	[M+Na]+	292.998	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elbasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC2=C(C=C1)N1C(OC3=C(C=CC(=C3)C3=CN=C(N3)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1	8164.6	Standard polar	33892256
Elbasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC2=C(C=C1)N1C(OC3=C(C=CC(=C3)C3=CN=C(N3)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1	6309.0	Standard non polar	33892256
Elbasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC2=C(C=C1)N1C(OC3=C(C=CC(=C3)C3=CN=C(N3)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1	7669.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elbasvir 10V, Positive-QTOF	splash10-01e9-0000014690-4558339d341f453e2f41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elbasvir 20V, Positive-QTOF	splash10-002g-0000003950-b13ed7107128cc60c12a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elbasvir 40V, Positive-QTOF	splash10-0znd-9500003530-71b11afe52fe0de02f43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elbasvir 10V, Negative-QTOF	splash10-0006-1000001960-1e1bca56b366ea22f321	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elbasvir 20V, Negative-QTOF	splash10-0006-4000004950-7e3943f0117e150560d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elbasvir 40V, Negative-QTOF	splash10-004l-6520008490-ea072a4dd673fad8e16d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78433356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Elbasvir

METLIN ID

Not Available

PubChem Compound

68069336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Elbasvir (HMDB0251738)

MOL for HMDB0251738 (Elbasvir)

3D MOL for HMDB0251738 (Elbasvir)

3D SDF for HMDB0251738 (Elbasvir)

3D-SDF for HMDB0251738 (Elbasvir)

PDB for HMDB0251738 (Elbasvir)

3D PDB for HMDB0251738 (Elbasvir)

SMILES for HMDB0251738 (Elbasvir)

INCHI for HMDB0251738 (Elbasvir)

Structure for HMDB0251738 (Elbasvir)

3D Structure for HMDB0251738 (Elbasvir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra