3D structure for PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE (DB08430)

656902
  -OEChem-10051721203D

36 37  0     1  0  0  0  0  0999 V2000
    0.3475    2.1100    0.7264 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.3718    0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    0.7276   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -2.0136   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    2.6097   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -2.9421    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -0.6926   -1.5536 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6641   -0.8245    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -0.4942   -0.3639 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9195    0.3494   -0.4491 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6056   -1.0490    0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9403    1.3911    0.1014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1207   -1.3744   -0.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4920    0.9177   -0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7551   -2.7139    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    1.3329    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.1040   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.9595    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    0.4980   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    0.3535    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.1227   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    0.3501   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -1.1084    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.5804    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -1.4162   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    0.8723   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -2.6998    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -3.5452    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    1.6221   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -1.7691   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    3.2537   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -2.9818   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    1.3971   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    1.1313    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    0.3358   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    0.0742    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB08430

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(SC2=CC=C(C=C2)[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
IXFOBQXJWRLXMD-ZIQFBCGOSA-N

> <FORMULA>
C12H15NO7S

> <MOLECULAR_WEIGHT>
317.315

> <EXACT_MASS>
317.056922529

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.333319813493905e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.34807695651299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.2605538616666665

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.346574733053531

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.463809279337223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797624134404046

> <JCHEM_POLAR_SURFACE_AREA>
133.29000000000002

> <JCHEM_REFRACTIVITY>
73.04050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE (DB08430)

Structure for PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE (DB08430)