3D structure for 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE (DB04807)

6102810
  -OEChem-10051720423D

53 55  0     1  0  0  0  0  0999 V2000
   -1.3012   -0.6242   -0.9139 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.1925    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -1.2368    0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -4.6406   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -4.7409    0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.0327    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -2.2020    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    1.4557   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432   -0.9010   -1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    0.5393    1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    5.5123   -1.4741 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5578    5.6516    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    5.0358   -0.3183 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.2594   -0.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4680   -3.5963   -0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9930   -3.5745   -0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5758   -2.3274    0.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8478   -1.0627   -0.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6373   -2.2154   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -0.9189   -0.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9214    0.2998   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3933    0.0495   -0.5458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5540   -0.5034    0.8746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5659   -1.6321    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    1.2614    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    1.8042   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.9584    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    3.0566   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    3.2107    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.7599   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -2.0991   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -3.8200    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -3.6427   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -2.4299    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.8869   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -2.3316    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -3.0187   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -1.7829   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    0.5101   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.9862   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5714   -0.8814    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -2.5358    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -1.8867    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -4.4477   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -4.7024    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -1.3945    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.5851   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8867   -1.0004   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.8444    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.2793   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    1.5335    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    3.4549   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    3.7296    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  5 16  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 46  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  1  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
 10 23  1  0  0  0  0
 10 49  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <DATABASE_ID>
DB04807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](OC3=CC=C(C=C3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1

> <INCHI_KEY>
HQYVHBCTLFPWRQ-ZMFOIVQCSA-N

> <FORMULA>
C17H23NO11S

> <MOLECULAR_WEIGHT>
449.43

> <EXACT_MASS>
449.099181273

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3075631561882813e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54295807542383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.347598326999999

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.615521732743561

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.044815234108547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5239061970915437

> <JCHEM_POLAR_SURFACE_AREA>
192.20999999999998

> <JCHEM_REFRACTIVITY>
99.27800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE (DB04807)

Structure for 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE (DB04807)