3D structure for (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one (DB08710)

23586178
  -OEChem-11111916323D

43 46  0     1  0  0  0  0  0999 V2000
   -1.7097    0.3945    0.0936 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -3.4602   -2.1405 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -0.1860   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -2.0849    2.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.7961    0.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.7314    1.6988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    2.7840   -0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    2.2000    1.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    3.6455   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    3.3396    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    0.6545    0.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0119   -0.4371   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    1.8951    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.1184    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.1325    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.7631   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.7206    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301    0.2532   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -0.5485    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.1538   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -1.7843   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864    0.7037   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.0652    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -2.4796   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    0.1752   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951   -0.3456    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -1.2675    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    2.2003   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    0.4204    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.4225   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.8915    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2319   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -2.6957    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.0364   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7820    0.5010   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755    0.1299   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.7542    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7094    0.4581   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4154   -0.5447    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    2.8090   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    2.4859   -3.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776    2.4361   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    4.4805   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 27  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 26  2  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 28  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08710

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=C(O1)\C=C1/SC(N[C@H](C2=NN=NN2)C2=CC=C(F)C=C2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1

> <INCHI_KEY>
BKZOQCGDCHOGOQ-MZLJFPOFSA-N

> <FORMULA>
C18H15FN6O2S

> <MOLECULAR_WEIGHT>
398.414

> <EXACT_MASS>
398.096122649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6405004030009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.660184327666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.128343980473925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9374150944018944

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2711938809854084

> <JCHEM_POLAR_SURFACE_AREA>
109.06

> <JCHEM_REFRACTIVITY>
105.81390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one (DB08710)

Structure for (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one (DB08710)