3D structure for alpha-D-glucopyranosyl-2-carboxylic acid amide (DB02720)

445825
  -OEChem-12111914123D

27 27  0     1  0  0  0  0  0999 V2000
    0.7861    0.6841   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -2.6035   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -2.3518    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -0.0504   -0.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    0.9128   -0.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.4748    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.9881    0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.3648    0.1871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5861   -1.5527    0.0498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4285   -0.3304   -0.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3128   -0.2037    0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6026    0.9543   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8035   -0.3667   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    1.8098    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.1005    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -2.0868   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.7670   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.2695    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962    1.5665   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -0.7924   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -1.0011    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.8855   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -3.1912    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    0.5964   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.7872   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    3.6510    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.2359   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02720

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
UKWLGCFJAVEFPE-DVKNGEFBSA-N

> <FORMULA>
C7H13NO6

> <MOLECULAR_WEIGHT>
207.1812

> <EXACT_MASS>
207.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.583990000019128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-3.685318294

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39787893280295

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.520904744297825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979323434325474

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
42.54560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <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 alpha-D-glucopyranosyl-2-carboxylic acid amide (DB02720)

Structure for alpha-D-glucopyranosyl-2-carboxylic acid amide (DB02720)