3D structure for (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID (DB08485)

16058682
  -OEChem-10051721213D

43 45  0     1  0  0  0  0  0999 V2000
    3.3147    1.1450    1.5843 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.2949    2.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.1777   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    2.6223    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -3.2400   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -2.5612    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.5931    1.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3264   -0.2103    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -0.9506   -0.7056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6209    1.5479    0.7836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6338    0.8748   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -0.2510   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    1.4659   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -2.3245   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.0813    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    2.4072   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.6367    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    2.9628   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    2.5774   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.2393    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.0284   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -1.5244    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -1.1092   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -2.6053    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -2.3976   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.1604    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534   -0.9271    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980    0.4713   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.9692    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.7059   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.2460    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -1.5746   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    3.0846    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.3475    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    2.7177   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    3.6952   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -4.1334   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    3.0219   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    0.9685   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -1.7054    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -0.9478   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -3.6086    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -3.2392   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C=C(C2=CC=CC(SC3=CC=CC=C3)=C2)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1

> <INCHI_KEY>
QMNMNSINKIFYBV-LMMKCTJWSA-N

> <FORMULA>
C19H18O5S

> <MOLECULAR_WEIGHT>
358.408

> <EXACT_MASS>
358.087494376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999806091032399

> <JCHEM_AVERAGE_POLARIZABILITY>
36.703727172975476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.106949085

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.087444356433078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2899588083917104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2344318590536747

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
96.25700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 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 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID (DB08485)

Structure for (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID (DB08485)