3D structure for 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB06986)

15991546
  -OEChem-10051720543D

35 38  0     1  0  0  0  0  0999 V2000
   -6.9496   -2.0871    0.2090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    0.5230    0.4411 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.2302    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    2.7498    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.7515   -0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.5136    0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    1.2835   -0.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    1.1653    0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8268    0.4897   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.1192    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.5069   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.8758    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.6539   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    1.5443   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -2.0404    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -2.4266   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.8425   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -0.4828   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -0.6065   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    0.5794    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115   -1.6756   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -1.1980    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    2.3286   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    1.1347    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    1.1358   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    0.0090   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.2491   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -0.5755    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -1.9490   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    3.0566    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -2.6520    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -3.3332   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -1.2598   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822    2.5022    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -2.7090   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06986

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=C(C=CC=C2)[C@@]1([H])O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1

> <INCHI_KEY>
LRHOLHTVXXSIMG-BXUZGUMPSA-N

> <FORMULA>
C16H13ClN2O2S

> <MOLECULAR_WEIGHT>
332.805

> <EXACT_MASS>
332.038626067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001121374621728854

> <JCHEM_AVERAGE_POLARIZABILITY>
33.878778695087696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.165905161

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.757495136059752

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.950935738819775

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5016188123678549

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
84.547

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 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 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB06986)

Structure for 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB06986)