3D structure for 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL (DB08698)

25113120
  -OEChem-10051721253D

46 50  0     1  0  0  0  0  0999 V2000
    3.1210    0.8043    2.6310 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.4063   -3.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -0.6442   -0.8828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.8808   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.9383    0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.8697   -2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.0460   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -1.7858   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.8276   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.2391    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1175    1.1800    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -2.0836    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.3221    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.0827    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    2.3607    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    1.0708   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -3.3856    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -1.3791    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    2.9647    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -3.6814    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    2.2227    2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -2.6776    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    0.3850   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.4570   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.0854   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    3.1572   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    2.4713   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -0.4326   -2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.1048   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.0766   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -2.6029   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -2.1746   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -0.2639    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -2.0805   -4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.7789   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -4.1842    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -0.6086    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    3.8960    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -4.6949    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -2.9048    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.4459    3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.6897   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    3.0126    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    0.5525   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    4.2362   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107    3.0167   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08698

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(N=C(C2=CC=CC=C2)C2=CC=CC=C2N=C1N1CC(O)C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1

> <INCHI_KEY>
BKSGACYTXOQQNI-OAQYLSRUSA-N

> <FORMULA>
C22H19N3OS

> <MOLECULAR_WEIGHT>
373.471

> <EXACT_MASS>
373.124882935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006633122682242078

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61342874536558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.072692903

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.761394309643567

> <JCHEM_PKA_STRONGEST_BASIC>
3.822059154425821

> <JCHEM_POLAR_SURFACE_AREA>
48.19

> <JCHEM_REFRACTIVITY>
109.61440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-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 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL (DB08698)

Structure for 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL (DB08698)