3D structure for N-acetyl-beta-D-galactosamine 6-sulfate (DB02186)

440271
  -OEChem-12072113413D

34 34  0     1  0  0  0  0  0999 V2000
   -4.6777    0.0575    0.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -1.5154   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    2.3055    0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.0561   -1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.4351   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    0.0998    0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    0.3676   -1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    1.3662    0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    0.2872   -1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -1.1231    0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.0116    0.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    1.0409    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0472   -0.0742    0.0348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3018    0.8602    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7912   -0.5543    0.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4194   -1.4522    0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1904   -0.8214   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.2259   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    0.2973    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.0425    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.0575   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.6252    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.6985    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.6842    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.8445    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -0.7336   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.0854    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    2.3858    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    0.2990   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -3.2748    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    0.2812    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.2240    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358   -0.5587    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242    1.4719    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  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 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 34  1  0  0  0  0
 11 13  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 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  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>
DB02186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
WJFVEEAIYIOATH-JAJWTYFOSA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000391967149633

> <JCHEM_AVERAGE_POLARIZABILITY>
26.563648071132054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-5.019565876750284

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.45499197738124

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1266932353364436

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4305587974620826

> <JCHEM_POLAR_SURFACE_AREA>
162.61999999999998

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic 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 N-acetyl-beta-D-galactosamine 6-sulfate (DB02186)

Structure for N-acetyl-beta-D-galactosamine 6-sulfate (DB02186)