3D structure for 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE (DB08087)

9944398
  -OEChem-10051721143D

36 39  0     1  0  0  0  0  0999 V2000
   -3.4953   -1.6234    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.5692    2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.5392   -2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    0.7214   -0.7361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.7102    0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    1.0733    0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    0.7619    0.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1602   -0.3659    0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0977   -0.2672   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.1363   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    0.6453    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    0.6867   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.7081    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -0.4848   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    1.9423    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -0.4252   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    2.0008    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -1.7356   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.8257    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.6182   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -2.9108   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.8522   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    0.9629    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    1.7434    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -0.2581    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373    0.5250   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235   -1.2012   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -0.7270   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    0.8757   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -1.7194    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    2.8668    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -1.8293   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    2.9725    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -1.6226   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -3.8720   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -3.7677   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 23  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHBIWLQQJPSMNP-CABCVRRESA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=CC=C(C#N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1

> <INCHI_KEY>
NHBIWLQQJPSMNP-CABCVRRESA-N

> <FORMULA>
C17H13N3O3

> <MOLECULAR_WEIGHT>
307.3034

> <EXACT_MASS>
307.095691297

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001421514111919242

> <JCHEM_AVERAGE_POLARIZABILITY>
30.885827840702554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.9707191986666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051013910287667

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.847458710162043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.100992856972699

> <JCHEM_POLAR_SURFACE_AREA>
84.64

> <JCHEM_REFRACTIVITY>
81.3931

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE (DB08087)

Structure for 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE (DB08087)