3D structure for (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE (DB04659)

9600408
  -OEChem-10051720393D

47 48  0     1  0  0  0  0  0999 V2000
   -0.3838   -0.2298   -1.8055 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -3.4232   -0.1330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3457    0.8876    1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    0.6075   -1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    1.2333   -2.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.1742    3.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -2.1614   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -4.7087   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -3.4126    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.4392   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -0.9448   -0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.3485    1.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3144    0.2371    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8270   -0.2001    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.5087   -0.8338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2505    0.9062   -0.7505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0745    0.4102   -1.5981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0191   -0.3794    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.0554   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.5201   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    1.8020   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    1.7234    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    2.1346   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.9841    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    2.3950   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    2.3198    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    1.4080    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.8126    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -1.2806    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.0685    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.5695   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    1.9982   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -0.6169   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -1.4542    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.0291    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    1.8131    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    1.0269   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.9363   -3.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -0.8518    3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    1.8097    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    2.1515   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.4607    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    2.1934   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    1.9248    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    2.6558   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408    2.5222    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -4.6771   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  8 47  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1C[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1

> <INCHI_KEY>
LZDZCEOFJWRJIA-GGASBGQWSA-N

> <FORMULA>
C15H21NO8S2

> <MOLECULAR_WEIGHT>
407.459

> <EXACT_MASS>
407.070858033

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000001098982824

> <JCHEM_AVERAGE_POLARIZABILITY>
38.029104384054136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.9876565884067738

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.94989954389435

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.417562512542086

> <JCHEM_PKA_STRONGEST_BASIC>
0.07156871538059971

> <JCHEM_POLAR_SURFACE_AREA>
156.88

> <JCHEM_REFRACTIVITY>
93.81950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 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 (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE (DB04659)

Structure for (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE (DB04659)