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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:27:34 UTC

Update Date

2021-09-26 23:04:05 UTC

HMDB ID

HMDB0251832

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enzastaurin

Description

Enzastaurin belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review a significant number of articles have been published on Enzastaurin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enzastaurin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enzastaurin 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


  Mrv1533004261506212D          

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   -1.3529   -0.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 39  1  0  0  0  0
M  END

HMDB0251832
     RDKit          3D
Enzastaurin
 68 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004261506212D          

 39 45  0  0  0  0            999 V2000
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 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
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251832

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)

> <INCHI_KEY>
AXRCEOKUDYDWLF-UHFFFAOYSA-N

> <FORMULA>
C32H29N5O2

> <MOLECULAR_WEIGHT>
515.617

> <EXACT_MASS>
515.232125194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.736922847701365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-methyl-1H-indol-3-yl)-4-(1-{1-[(pyridin-2-yl)methyl]piperidin-4-yl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.960227490666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.714809048040037

> <JCHEM_PKA_STRONGEST_BASIC>
7.556762898307855

> <JCHEM_POLAR_SURFACE_AREA>
72.16

> <JCHEM_REFRACTIVITY>
151.60659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enzastaurin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251832
     RDKit          3D
Enzastaurin
 68 74  0  0  0  0  0  0  0  0999 V2000
   -3.4578    2.0506    2.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.5390    1.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    1.4052    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.8830   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.5491   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.1405   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.7344   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -0.5872   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -1.2907   -0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -1.4143   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.9072    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    0.3020    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.6599   -0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    1.4812   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    1.0274    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768    1.7200   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687    1.3289    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    0.2116    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -0.4638    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -0.0471    0.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    0.5095   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.9333   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -1.9134    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -2.7543    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -3.2585    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -2.9362    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -2.0902    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.5643   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.2176   -3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.7904   -4.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    0.4597   -4.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    0.9525   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    1.6268   -3.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    0.7069   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.2258   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    0.1808    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    0.5948    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818    1.0758    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    1.1212    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    1.4653    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    3.1185    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    1.9348    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.6568    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.0274   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.5527   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -1.7413    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.6945    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.1911    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    1.1994    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    1.7341   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    2.4888   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    2.6042   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    1.9053    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5843   -0.1085    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.3477    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.0971   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.9015   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -1.4919   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -1.1248   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -2.9930    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.9194    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -3.3210    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -1.8421   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.6210   -5.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4687   -0.1186   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4405   -0.2096   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3719    0.5369    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069    1.4147    3.1607 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
  4 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
 32  5  1  0
 39 34  1  0
 28  7  1  0
 22 10  1  0
 28 23  1  0
 20 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 31 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -3.001  -0.104   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.525  -1.568   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.061  -2.044   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.061  -3.584   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.525  -4.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.152  -5.467   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.683  -5.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.589  -4.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.962  -2.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.431  -2.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.185  -4.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.650  -6.505   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.061  -6.934   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.698   4.337   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.253   6.946   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.777   8.411   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.807   9.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.313   9.235   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.789   7.770   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.759   6.626   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5    2                                                  
CONECT   11    4   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   12   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   18                                                  
CONECT   27   20   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

COMPND    HMDB0251832
HETATM    1  C1  UNL     1      -3.458   2.051   2.801  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.913   1.539   1.530  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.160   1.405   0.434  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.956   0.883  -0.558  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.544   0.549  -1.934  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.462  -0.140  -2.243  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.435  -0.734  -1.404  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.051  -0.587  -1.573  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.584  -1.291  -0.638  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.024  -1.414  -0.460  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.506  -0.907   0.836  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.368   0.302   0.855  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.947   0.660  -0.377  1.00  0.00           N  
HETATM   14  C11 UNL     1       5.060   1.481  -0.452  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.306   1.027   0.195  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.477   1.720  -0.005  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.669   1.329   0.588  1.00  0.00           C  
HETATM   18  C15 UNL     1       8.664   0.212   1.398  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.493  -0.464   1.585  1.00  0.00           C  
HETATM   20  N4  UNL     1       6.364  -0.047   0.991  1.00  0.00           N  
HETATM   21  C17 UNL     1       3.121   0.510  -1.524  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.748  -0.933  -1.656  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.316  -1.913   0.163  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.122  -2.754   1.253  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.239  -3.259   1.874  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.501  -2.936   1.424  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.686  -2.090   0.328  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.573  -1.564  -0.319  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.442  -0.218  -3.730  1.00  0.00           C  
HETATM   30  O1  UNL     1      -1.579  -0.790  -4.455  1.00  0.00           O  
HETATM   31  N5  UNL     1      -3.560   0.460  -4.264  1.00  0.00           N  
HETATM   32  C26 UNL     1      -4.267   0.953  -3.109  1.00  0.00           C  
HETATM   33  O2  UNL     1      -5.342   1.627  -3.164  1.00  0.00           O  
HETATM   34  C27 UNL     1      -5.210   0.707  -0.025  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.417   0.226  -0.488  1.00  0.00           C  
HETATM   36  C29 UNL     1      -7.507   0.181   0.351  1.00  0.00           C  
HETATM   37  C30 UNL     1      -7.481   0.595   1.663  1.00  0.00           C  
HETATM   38  C31 UNL     1      -6.282   1.076   2.137  1.00  0.00           C  
HETATM   39  C32 UNL     1      -5.170   1.121   1.283  1.00  0.00           C  
HETATM   40  H1  UNL     1      -2.528   1.465   3.047  1.00  0.00           H  
HETATM   41  H2  UNL     1      -3.184   3.118   2.789  1.00  0.00           H  
HETATM   42  H3  UNL     1      -4.236   1.935   3.570  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.095   1.657   0.315  1.00  0.00           H  
HETATM   44  H5  UNL     1       0.348   0.027  -2.377  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.171  -2.553  -0.443  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.062  -1.741   1.370  1.00  0.00           H  
HETATM   47  H8  UNL     1       1.663  -0.694   1.553  1.00  0.00           H  
HETATM   48  H9  UNL     1       4.124   0.191   1.656  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.760   1.199   1.195  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.237   1.734  -1.538  1.00  0.00           H  
HETATM   51  H12 UNL     1       4.793   2.489  -0.006  1.00  0.00           H  
HETATM   52  H13 UNL     1       7.539   2.604  -0.631  1.00  0.00           H  
HETATM   53  H14 UNL     1       9.588   1.905   0.405  1.00  0.00           H  
HETATM   54  H15 UNL     1       9.584  -0.109   1.869  1.00  0.00           H  
HETATM   55  H16 UNL     1       7.451  -1.348   2.217  1.00  0.00           H  
HETATM   56  H17 UNL     1       2.199   1.097  -1.350  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.669   0.901  -2.403  1.00  0.00           H  
HETATM   58  H19 UNL     1       3.696  -1.492  -1.833  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.138  -1.125  -2.576  1.00  0.00           H  
HETATM   60  H21 UNL     1       0.883  -2.993   1.589  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.111  -3.919   2.728  1.00  0.00           H  
HETATM   62  H23 UNL     1      -3.385  -3.321   1.896  1.00  0.00           H  
HETATM   63  H24 UNL     1      -3.649  -1.842  -0.040  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.886   0.621  -5.229  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.469  -0.119  -1.509  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.440  -0.210  -0.066  1.00  0.00           H  
HETATM   67  H28 UNL     1      -8.372   0.537   2.281  1.00  0.00           H  
HETATM   68  H29 UNL     1      -6.207   1.415   3.161  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   39
CONECT    3    4    4   43
CONECT    4    5   34
CONECT    5    6    6   32
CONECT    6    7   29
CONECT    7    8    8   28
CONECT    8    9   44
CONECT    9   10   23
CONECT   10   11   22   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   21
CONECT   14   15   50   51
CONECT   15   16   16   20
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19   54
CONECT   19   20   20   55
CONECT   21   22   56   57
CONECT   22   58   59
CONECT   23   24   24   28
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   62
CONECT   27   28   28   63
CONECT   29   30   30   31
CONECT   31   32   64
CONECT   32   33   33
CONECT   34   35   35   39
CONECT   35   36   65
CONECT   36   37   37   66
CONECT   37   38   67
CONECT   38   39   39   68
END

HMDB0251832
     RDKit          3D
Enzastaurin
 68 74  0  0  0  0  0  0  0  0999 V2000
   -3.4578    2.0506    2.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.5390    1.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    1.4052    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.8830   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.5491   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.1405   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.7344   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -0.5872   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -1.2907   -0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -1.4143   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.9072    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    0.3020    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.6599   -0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    1.4812   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    1.0274    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768    1.7200   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687    1.3289    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    0.2116    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -0.4638    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -0.0471    0.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    0.5095   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.9333   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -1.9134    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -2.7543    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -3.2585    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -2.9362    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -2.0902    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -1.5643   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.2176   -3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.7904   -4.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    0.4597   -4.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    0.9525   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    1.6268   -3.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    0.7069   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.2258   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    0.1808    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    0.5948    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818    1.0758    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    1.1212    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    1.4653    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    3.1185    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    1.9348    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.6568    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.0274   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.5527   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -1.7413    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.6945    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.1911    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    1.1994    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    1.7341   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    2.4888   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    2.6042   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    1.9053    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5843   -0.1085    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.3477    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.0971   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.9015   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -1.4919   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -1.1248   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -2.9930    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.9194    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -3.3210    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -1.8421   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.6210   -5.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4687   -0.1186   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4405   -0.2096   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3719    0.5369    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069    1.4147    3.1607 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
  4 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
 32  5  1  0
 39 34  1  0
 28  7  1  0
 22 10  1  0
 28 23  1  0
 20 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 31 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LY-317615Sid137275839	ChEMBL

Chemical Formula

C₃₂H₂₉N₅O₂

Average Molecular Weight

515.617

Monoisotopic Molecular Weight

515.232125194

IUPAC Name

3-(1-methyl-1H-indol-3-yl)-4-(1-{1-[(pyridin-2-yl)methyl]piperidin-4-yl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

enzastaurin

CAS Registry Number

Not Available

SMILES

CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)

InChI Key

AXRCEOKUDYDWLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
2-pyridylmethylamine
Maleimide
Aralkylamine
N-methylpyrrole
Piperidine
Pyridine
Substituted pyrrole
Benzenoid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrole
Pyrroline
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	4.86	ALOGPS
logP	3.96	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	151.61 m³·mol⁻¹	ChemAxon
Polarizability	56.74 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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-2H]-	246.356	30932474
DeepCCS	[M+Na]+	221.781	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	226.2	32859911
AllCCS	[M+NH4]+	229.5	32859911
AllCCS	[M+Na]+	230.0	32859911
AllCCS	[M-H]-	218.6	32859911
AllCCS	[M+Na-2H]-	219.7	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enzastaurin	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12	5908.1	Standard polar	33892256
Enzastaurin	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12	4692.0	Standard non polar	33892256
Enzastaurin	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C2CCN(CC3=CC=CC=N3)CC2)C2=CC=CC=C12	5186.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enzastaurin,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(C4CCN(CC5=CC=CC=N5)CC4)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	4667.5	Semi standard non polar	33892256
Enzastaurin,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(C4CCN(CC5=CC=CC=N5)CC4)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	4009.3	Standard non polar	33892256
Enzastaurin,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(C4CCN(CC5=CC=CC=N5)CC4)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	5826.0	Standard polar	33892256
Enzastaurin,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(C4CCN(CC5=CC=CC=N5)CC4)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4849.7	Semi standard non polar	33892256
Enzastaurin,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(C4CCN(CC5=CC=CC=N5)CC4)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4183.3	Standard non polar	33892256
Enzastaurin,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(C4CCN(CC5=CC=CC=N5)CC4)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	5809.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 10V, Positive-QTOF	splash10-014i-0000290000-0b7699a3f0f1ade06634	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 20V, Positive-QTOF	splash10-0170-1711950000-619f1b7d6382f3d60e56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 40V, Positive-QTOF	splash10-05ot-9805610000-a03b540a0f5baee70e61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 10V, Negative-QTOF	splash10-03di-0000190000-eade234235bf184bd94b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 20V, Negative-QTOF	splash10-03di-2112790000-00d3303168e5a9e70895	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 40V, Negative-QTOF	splash10-0006-9201200000-d2b5498b8d347a5b402c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 10V, Positive-QTOF	splash10-014i-0000090000-76251340ad11ad4c3fbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 20V, Positive-QTOF	splash10-014i-0000290000-5cbaaf9a43bd294d22c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 40V, Positive-QTOF	splash10-0006-9323730000-15647ec8b03c8069c0f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 10V, Negative-QTOF	splash10-03di-0000090000-d42f4a714d07776996a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 20V, Negative-QTOF	splash10-03di-0000590000-fd80596c2ff910936b52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enzastaurin 40V, Negative-QTOF	splash10-000i-0005910000-39bc04c1002dc95aa3b3	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

DB06486

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

153463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Enzastaurin

METLIN ID

Not Available

PubChem Compound

176167

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 Enzastaurin (HMDB0251832)

MOL for HMDB0251832 (Enzastaurin)

3D MOL for HMDB0251832 (Enzastaurin)

3D SDF for HMDB0251832 (Enzastaurin)

3D-SDF for HMDB0251832 (Enzastaurin)

PDB for HMDB0251832 (Enzastaurin)

3D PDB for HMDB0251832 (Enzastaurin)

SMILES for HMDB0251832 (Enzastaurin)

INCHI for HMDB0251832 (Enzastaurin)

Structure for HMDB0251832 (Enzastaurin)

3D Structure for HMDB0251832 (Enzastaurin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra