3D structure for 2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose (DB04492)

447406
  -OEChem-01072017363D

34 34  0     1  0  0  0  0  0999 V2000
    2.7362    1.4653   -0.1264 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -1.9915   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.0603   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.2963    1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -1.8933    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -4.0812   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.2918   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.4886    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.1896   -1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.9716    1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.7013   -0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    0.2547    0.7359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7938   -0.2872   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4663   -0.1058    0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4944   -1.7630   -0.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6364   -1.6061    0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1855   -2.7799    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    1.9327   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    2.5690   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.3422    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.2817   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    0.1109    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.9699   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -2.2056    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.6656    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -2.6974    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.3699   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.0795    2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -1.1401   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -4.7106    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    3.3997   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    2.9454   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.8403   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    0.5836    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04492

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@H]1[C@@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8+/m1/s1

> <INCHI_KEY>
WHCJUIFHMJFEFZ-YQXRAVKXSA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000037056346495

> <JCHEM_AVERAGE_POLARIZABILITY>
26.112465513295493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-4.920668676521459

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.463895971777568

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0335881928679225

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3884257447108814

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.01650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <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 2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose (DB04492)

Structure for 2-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose (DB04492)