3D structure for (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID (DB08177)

1286536
  -OEChem-10051721163D

37 39  0     0  0  0  0  0  0999 V2000
    6.7438   -2.7339    1.0448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    2.6542    1.3615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6623    1.1529    1.2366 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    1.3316    0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.2614   -0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -4.3021    0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -3.2579   -1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    0.4890   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.7067   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    0.8493   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.0986    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -1.9505    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    1.3161    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.2115   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    2.6928    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.0956   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.1726   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    2.5513   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.8224   -1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043   -3.2057   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -0.1434   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.4175    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -1.0407   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -1.3147    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -1.6264    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -0.8488   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290   -0.5698   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.8261    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -2.1035    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    3.6095    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    3.2330   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    1.8364   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.2957   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -0.2009    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415   -1.2745   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443   -1.7637    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -5.1208   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(C1=CC=C(O1)C1=CC=C(Cl)C=C1)=C1/SC(=S)N(CCC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+

> <INCHI_KEY>
YZLFZFALAZYTCI-NTEUORMPSA-N

> <FORMULA>
C17H12ClNO4S2

> <MOLECULAR_WEIGHT>
393.864

> <EXACT_MASS>
392.989626964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974722471872075

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80164088629809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9100184756666665

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.403833822885891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8701906927556866

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
102.10199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID (DB08177)

Structure for (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID (DB08177)