3D structure for (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07793)

46937093
  -OEChem-10051721093D

42 45  0     1  0  0  0  0  0999 V2000
   -8.1457    0.4616    1.3078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -1.1894    1.5113 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -2.0018    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    1.2392   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -2.3577   -1.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.7762    0.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    0.1229   -0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.4260    0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -3.0393   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.3034   -0.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2883    1.5719    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.6706    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.5027    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -0.9311    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -1.9540    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    2.9311    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.6317    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.6088   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    3.0392    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.8903    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.2924   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    0.1730   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -2.4416   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.6745   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.4890    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050    0.1129   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0566   -0.6202    0.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0636    0.3560   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    2.4429   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    1.5749    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.3729    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -1.7288    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -2.7709    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    3.8354    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -0.2247    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    4.0171    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    1.9711    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    1.2288   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9850    0.5487   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6242   -1.4837    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123   -3.4252   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -3.1162    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 23  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(Cl)SC2=NC(=CC2=C1)C(=O)N[C@@]1([H])CC2=C(C=CC=C2)N(CC(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

> <INCHI_KEY>
ACSGSLPOHKRZCY-GXTWGEPZSA-N

> <FORMULA>
C18H15ClN4O3S

> <MOLECULAR_WEIGHT>
402.855

> <EXACT_MASS>
402.055338763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.402698097114974e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49722676505759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.6777717653333339

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.016310086383097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.800719401611943

> <JCHEM_PKA_STRONGEST_BASIC>
1.443255743345519

> <JCHEM_POLAR_SURFACE_AREA>
104.86

> <JCHEM_REFRACTIVITY>
104.00110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-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 (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07793)

Structure for (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07793)