3D structure for 2-deoxy-2-acetamido-beta-D-galactose-4-sulfate (DB01872)

446101
  -OEChem-10051719433D

34 34  0     1  0  0  0  0  0999 V2000
    2.3460    1.9504   -0.0368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -2.0977   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    0.3609   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.2876    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.7245    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -3.8265   -0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    2.0711    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    1.9081    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    2.6571   -1.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    2.3121    1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    0.3699   -0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    0.2184    0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7614   -0.1035   -0.5233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5352   -0.3963    0.4702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7696   -1.5906   -0.8952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4593   -1.8724    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6302   -2.4959   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    1.4588   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    2.0883   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    1.2974    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.4338   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705   -0.3488    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.6665   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -2.1649   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -2.4960    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -2.1986   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.1291   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -1.1481    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -3.5790    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -4.3812    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    2.7818   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    2.6352   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    1.3207   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    1.4083    0.5756 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>
DB01872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <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-UIAUGNHASA-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>
25.949935776389268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R,6R)-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>
-2.033588192867923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3884257447108823

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 2-deoxy-2-acetamido-beta-D-galactose-4-sulfate (DB01872)

Structure for 2-deoxy-2-acetamido-beta-D-galactose-4-sulfate (DB01872)