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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:40:51 UTC

Update Date

2021-09-26 23:05:26 UTC

HMDB ID

HMDB0252699

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gepotidacin

Description

Gepotidacin belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring. Based on a literature review a significant number of articles have been published on Gepotidacin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gepotidacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gepotidacin 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


  Mrv1652309112112412D          

 33 38  0  0  0  0            999 V2000
    8.8714   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   -0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    1.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -0.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4525    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
M  END

HMDB0252699
     RDKit          3D
Gepotidacin
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.9935   -3.4831    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -2.3550    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477   -1.9739   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338   -0.7340   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477    0.1092   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    1.3585   -1.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    2.1652   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.7012   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.4859   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777    0.4812    0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -0.2816   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -1.4603    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -1.5681    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.3263    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.7276    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.4741   -0.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    0.1381   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.7161   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.1542    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    0.1272   -0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.1429    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.3302    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.5244    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.0464    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.2685    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    2.1430    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    1.6207    1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    1.8247   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8801    1.0048   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645   -0.3677   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.9458   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.2129    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.9793    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9968   -2.6220   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673   -0.4152   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7180    0.2727    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.2657   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.3129    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3637   -1.7904   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.7658   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.8071    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.1404   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.2343    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.3114    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -1.5674    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    3.1806    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    1.3836   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    0.9228   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -0.2247    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -1.0247   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.9782   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -0.9799   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.6474    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    1.8361   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1648    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    1.9239    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  2  0
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 19 32  1  0
 32 33  1  0
 12  2  1  0
 33 16  1  0
 11  5  2  0
 27 22  1  0
 14 10  1  0
 31 24  1  0
  3 34  1  0
  4 35  1  0
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 31 56  1  0
 31 57  1  0
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 32 59  1  0
 33 60  1  0
 33 61  1  0
M  END


  Mrv1652309112112412D          

 33 38  0  0  0  0            999 V2000
    8.8714   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   -0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    1.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -0.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1280   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8226   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0853    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252699

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C=CC2=C3N1CC(CN1CCC(CC1)NCC1=NC=C4OCCCC4=C1)N3C(=O)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2

> <INCHI_KEY>
PZFAZQUREQIODZ-UHFFFAOYSA-N

> <FORMULA>
C24H28N6O3

> <MOLECULAR_WEIGHT>
448.527

> <EXACT_MASS>
448.222288786

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.35975967392856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[({2H,3H,4H-pyrano[2,3-c]pyridin-6-yl}methyl)amino]piperidin-1-yl}methyl)-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.1628372606666659

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.62280409638048

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
133.84359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-({2H,3H,4H-pyrano[2,3-c]pyridin-6-ylmethyl}amino)piperidin-1-yl]methyl}-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252699
     RDKit          3D
Gepotidacin
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.9935   -3.4831    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -2.3550    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477   -1.9739   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338   -0.7340   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477    0.1092   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    1.3585   -1.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    2.1652   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.7012   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.4859   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777    0.4812    0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -0.2816   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -1.4603    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -1.5681    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.3263    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.7276    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.4741   -0.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    0.1381   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.7161   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.1542    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    0.1272   -0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.1429    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.3302    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.5244    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.0464    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.2685    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    2.1430    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    1.6207    1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    1.8247   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8801    1.0048   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645   -0.3677   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.9458   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.2129    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.9793    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9968   -2.6220   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673   -0.4152   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    3.1439   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.5995    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -2.4856    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.2727    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.2657   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.3129    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.4795   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    1.0077   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -1.7904   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.7658   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.8071    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.1404   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.2343    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.3114    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -1.5674    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    3.1806    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    1.3836   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    0.9228   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -0.2247    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -1.0247   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.9782   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -0.9799   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.6474    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    1.8361   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1648    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    1.9239    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 12  2  1  0
 33 16  1  0
 11  5  2  0
 27 22  1  0
 14 10  1  0
 31 24  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  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      16.560  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.028  -1.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.123  -0.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.592  -0.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.686   1.016   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.313   2.423   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.844   2.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.750   1.338   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.281   1.499   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.186   0.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.155   0.855   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.528  -0.552   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.997  -0.713   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.371  -2.120   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.839  -2.281   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.934  -1.035   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.560   0.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.092   0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.402  -1.196   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.497   0.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.957   0.050   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.481   1.515   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.926   2.141   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.172   1.236   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.087   3.673   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.159   4.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.566   3.952   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.727   2.420   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.973   1.515   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.380   2.141   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.626   1.236   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.541   3.673   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.295   4.578   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1                                                       
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28   20   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0252699
HETATM    1  O1  UNL     1      -6.993  -3.483   0.916  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.060  -2.355   0.344  1.00  0.00           C  
HETATM    3  C2  UNL     1      -8.148  -1.974  -0.404  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.234  -0.734  -1.034  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.148   0.109  -0.861  1.00  0.00           C  
HETATM    6  N1  UNL     1      -7.110   1.359  -1.413  1.00  0.00           N  
HETATM    7  C5  UNL     1      -6.059   2.165  -1.230  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.988   1.701  -0.457  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.050   2.486  -0.318  1.00  0.00           O  
HETATM   10  N2  UNL     1      -4.978   0.481   0.104  1.00  0.00           N  
HETATM   11  C7  UNL     1      -6.074  -0.282  -0.118  1.00  0.00           C  
HETATM   12  N3  UNL     1      -6.032  -1.460   0.461  1.00  0.00           N  
HETATM   13  C8  UNL     1      -4.807  -1.568   1.214  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.061  -0.326   0.883  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.884  -0.728   0.002  1.00  0.00           C  
HETATM   16  N4  UNL     1      -2.176   0.474  -0.409  1.00  0.00           N  
HETATM   17  C11 UNL     1      -1.222   0.138  -1.445  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.068  -0.716  -0.980  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.620  -0.154   0.211  1.00  0.00           C  
HETATM   20  N5  UNL     1       2.026   0.127  -0.053  1.00  0.00           N  
HETATM   21  C14 UNL     1       2.808  -0.143   1.149  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.190   0.330   0.831  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.115  -0.524   0.305  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.385  -0.046   0.005  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.683   1.269   0.243  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.735   2.143   0.785  1.00  0.00           C  
HETATM   27  N6  UNL     1       4.534   1.621   1.050  1.00  0.00           N  
HETATM   28  O3  UNL     1       7.938   1.825  -0.036  1.00  0.00           O  
HETATM   29  C20 UNL     1       8.880   1.005  -0.710  1.00  0.00           C  
HETATM   30  C21 UNL     1       8.764  -0.368  -0.100  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.444  -0.946  -0.587  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.043   1.213   0.482  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.487   0.979   0.783  1.00  0.00           C  
HETATM   34  H1  UNL     1      -8.997  -2.622  -0.544  1.00  0.00           H  
HETATM   35  H2  UNL     1      -9.067  -0.415  -1.626  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.075   3.144  -1.682  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.999  -1.600   2.309  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.228  -2.486   0.959  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.718   0.273   1.752  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.191  -1.266  -0.902  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.169  -1.313   0.600  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.791  -0.479  -2.203  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.864   1.008  -1.997  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.364  -1.790  -0.824  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.629  -0.766  -1.855  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.561  -0.807   1.089  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.144   1.140  -0.343  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.847  -1.234   1.266  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.381   0.311   2.037  1.00  0.00           H  
HETATM   50  H17 UNL     1       4.930  -1.567   0.104  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.949   3.181   0.985  1.00  0.00           H  
HETATM   52  H19 UNL     1       9.914   1.384  -0.649  1.00  0.00           H  
HETATM   53  H20 UNL     1       8.527   0.923  -1.779  1.00  0.00           H  
HETATM   54  H21 UNL     1       8.617  -0.225   1.014  1.00  0.00           H  
HETATM   55  H22 UNL     1       9.632  -1.025  -0.319  1.00  0.00           H  
HETATM   56  H23 UNL     1       7.371  -1.978  -0.151  1.00  0.00           H  
HETATM   57  H24 UNL     1       7.390  -0.980  -1.680  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.407   1.647   1.409  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.121   1.836  -0.417  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.548   0.165   1.557  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.911   1.924   1.167  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   34
CONECT    4    5   35
CONECT    5    6   11   11
CONECT    6    7    7
CONECT    7    8   36
CONECT    8    9    9   10
CONECT   10   11   14
CONECT   11   12
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   39
CONECT   15   16   40   41
CONECT   16   17   33
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   32   46
CONECT   20   21   47
CONECT   21   22   48   49
CONECT   22   23   23   27
CONECT   23   24   50
CONECT   24   25   25   31
CONECT   25   26   28
CONECT   26   27   27   51
CONECT   28   29
CONECT   29   30   52   53
CONECT   30   31   54   55
CONECT   31   56   57
CONECT   32   33   58   59
CONECT   33   60   61
END

HMDB0252699
     RDKit          3D
Gepotidacin
 61 66  0  0  0  0  0  0  0  0999 V2000
   -6.9935   -3.4831    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -2.3550    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477   -1.9739   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2338   -0.7340   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477    0.1092   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    1.3585   -1.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    2.1652   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.7012   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    2.4859   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777    0.4812    0.1036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -0.2816   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -1.4603    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -1.5681    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.3263    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.7276    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.4741   -0.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    0.1381   -1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.7161   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.1542    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    0.1272   -0.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.1429    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.3302    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.5244    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.0464    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.2685    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    2.1430    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    1.6207    1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    1.8247   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8801    1.0048   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645   -0.3677   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.9458   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.2129    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    0.9793    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9968   -2.6220   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673   -0.4152   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    3.1439   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -1.5995    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -2.4856    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.2727    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.2657   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.3129    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.4795   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    1.0077   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -1.7904   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.7658   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.8071    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.1404   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.2343    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.3114    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -1.5674    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    3.1806    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    1.3836   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    0.9228   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -0.2247    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -1.0247   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.9782   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -0.9799   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.6474    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    1.8361   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    0.1648    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    1.9239    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 12  2  1  0
 33 16  1  0
 11  5  2  0
 27 22  1  0
 14 10  1  0
 31 24  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 26 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈N₆O₃

Average Molecular Weight

448.527

Monoisotopic Molecular Weight

448.222288786

IUPAC Name

3-({4-[({2H,3H,4H-pyrano[2,3-c]pyridin-6-yl}methyl)amino]piperidin-1-yl}methyl)-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

Traditional Name

3-{[4-({2H,3H,4H-pyrano[2,3-c]pyridin-6-ylmethyl}amino)piperidin-1-yl]methyl}-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione

CAS Registry Number

Not Available

SMILES

O=C1C=CC2=C3N1CC(CN1CCC(CC1)NCC1=NC=C4OCCCC4=C1)N3C(=O)C=N2

InChI Identifier

InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2

InChI Key

PZFAZQUREQIODZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyranopyridines

Sub Class

Not Available

Direct Parent

Pyranopyridines

Alternative Parents

Substituents

Pyridopyrazine
Pyranopyridine
Imidazopyrazine
Imidazopyridine
2-pyridylmethylamine
Aralkylamine
Pyridinone
4-aminopiperidine
Alkyl aryl ether
Pyridine
Pyrazine
Piperidine
Heteroaromatic compound
Azole
Tertiary aliphatic amine
Tertiary amine
Lactam
Oxacycle
Azacycle
Secondary amine
Ether
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	0.97	ALOGPS
logP	0.16	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.84 m³·mol⁻¹	ChemAxon
Polarizability	48.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.491	30932474
DeepCCS	[M-H]-	201.133	30932474
DeepCCS	[M-2H]-	234.923	30932474
DeepCCS	[M+Na]+	210.152	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gepotidacin	O=C1C=CC2=C3N1CC(CN1CCC(CC1)NCC1=NC=C4OCCCC4=C1)N3C(=O)C=N2	3910.1	Standard polar	33892256
Gepotidacin	O=C1C=CC2=C3N1CC(CN1CCC(CC1)NCC1=NC=C4OCCCC4=C1)N3C(=O)C=N2	4181.4	Standard non polar	33892256
Gepotidacin	O=C1C=CC2=C3N1CC(CN1CCC(CC1)NCC1=NC=C4OCCCC4=C1)N3C(=O)C=N2	4537.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gepotidacin,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC2=C(C=N1)OCCC2)C1CCN(CC2CN3C(=O)C=CC4=C3N2C(=O)C=N4)CC1	4099.9	Semi standard non polar	33892256
Gepotidacin,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC2=C(C=N1)OCCC2)C1CCN(CC2CN3C(=O)C=CC4=C3N2C(=O)C=N4)CC1	4314.0	Standard non polar	33892256
Gepotidacin,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC2=C(C=N1)OCCC2)C1CCN(CC2CN3C(=O)C=CC4=C3N2C(=O)C=N4)CC1	5707.9	Standard polar	33892256
Gepotidacin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC2=C(C=N1)OCCC2)C1CCN(CC2CN3C(=O)C=CC4=C3N2C(=O)C=N4)CC1	4287.0	Semi standard non polar	33892256
Gepotidacin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC2=C(C=N1)OCCC2)C1CCN(CC2CN3C(=O)C=CC4=C3N2C(=O)C=N4)CC1	4519.8	Standard non polar	33892256
Gepotidacin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC2=C(C=N1)OCCC2)C1CCN(CC2CN3C(=O)C=CC4=C3N2C(=O)C=N4)CC1	5771.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gepotidacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ds-2691000000-01fe96ba2deadf1c2528	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gepotidacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gepotidacin 10V, Positive-QTOF	splash10-0002-0000900000-8113f60722c6a139e9c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gepotidacin 20V, Positive-QTOF	splash10-0002-0050900000-899cf6dac51fa0c773dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gepotidacin 40V, Positive-QTOF	splash10-001i-0532900000-9850af6d70f63bc38f32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gepotidacin 10V, Negative-QTOF	splash10-0002-0000900000-6d0c4ea2a0d19a07fd9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gepotidacin 20V, Negative-QTOF	splash10-0002-0301900000-2992ebe03d8a60554cd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gepotidacin 40V, Negative-QTOF	splash10-03ea-0900100000-d7650101fa3c1f9b6d2e	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

64880281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gepotidacin

METLIN ID

Not Available

PubChem Compound

77528802

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 Gepotidacin (HMDB0252699)

MOL for HMDB0252699 (Gepotidacin)

3D MOL for HMDB0252699 (Gepotidacin)

3D SDF for HMDB0252699 (Gepotidacin)

3D-SDF for HMDB0252699 (Gepotidacin)

PDB for HMDB0252699 (Gepotidacin)

3D PDB for HMDB0252699 (Gepotidacin)

SMILES for HMDB0252699 (Gepotidacin)

INCHI for HMDB0252699 (Gepotidacin)

Structure for HMDB0252699 (Gepotidacin)

3D Structure for HMDB0252699 (Gepotidacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra