3D structure for 1-deoxy-1-methoxycarbamido-beta-D-glucopyranose (DB03657)

445722
  -OEChem-12241909223D

31 31  0     1  0  0  0  0  0999 V2000
    0.2358    0.8378   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.3364   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    0.2873    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -2.7311    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    3.4552    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -0.3066   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.6749    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.5265   -0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -1.3235    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5272    0.0524   -0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5815   -1.5646   -0.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5207    1.1418    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3074   -0.3754    0.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9240    2.5143   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.0110    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    0.1892   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -1.4275    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    0.0488   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.7567   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.2155    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -0.2899    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    2.5218   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    2.8340    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.0074   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -3.1965   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.3294    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.8536    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    3.1580   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033    1.2829   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -0.2224    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913   -0.1356   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
IZZJOGWXTFEDLL-XUUWZHRGSA-N

> <FORMULA>
C8H15NO7

> <MOLECULAR_WEIGHT>
237.2072

> <EXACT_MASS>
237.084851839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.625165242900095e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99317176319807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

> <JCHEM_LOGP>
-2.6012832756666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.752601083484409

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.224796805331358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980250266596621

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
48.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic 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 1-deoxy-1-methoxycarbamido-beta-D-glucopyranose (DB03657)

Structure for 1-deoxy-1-methoxycarbamido-beta-D-glucopyranose (DB03657)