3D structure for (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione (DB07339)

23270857
  -OEChem-10051721003D

22 23  0     1  0  0  0  0  0999 V2000
    2.0855   -1.9958    0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -1.1927   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    1.4390    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    0.9869   -0.0509 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.7507   -1.3643   -0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6589   -0.1366   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.7916   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.6446    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -1.4544   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    1.4225    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    2.3235   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -0.6813   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    0.8003    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -2.0874   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.1843    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -0.0231   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -2.5250   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    2.4952    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    2.3016    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    2.9279    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    2.8172   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.3224    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)CN(C)C2=CC(=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1

> <INCHI_KEY>
RPHLQSHHTJORHI-SECBINFHSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.064039528259778e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.393225736686706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.31307499066666655

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092169029015633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6240891513198132

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
48.556000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+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 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione (DB07339)

Structure for (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione (DB07339)