3D structure for 2-acetylamino-2-deoxy-b-D-allopyranose (DB03109)

445246
  -OEChem-11231911133D

30 30  0     1  0  0  0  0  0999 V2000
   -1.4636   -1.1970   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.4178    1.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    2.4506   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -2.5858    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.0831    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    0.4940   -1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.3147    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.1671    0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7674   -0.2189   -0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2674    1.2048   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0956    0.0513    0.1160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1553   -1.3215    0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4982    0.0078   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    0.0520   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -0.1245    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    1.9601   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.3562   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.1118   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    0.1376    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -1.3027    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -0.1604   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    0.9265   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.6053    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.7153    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    3.1527   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -3.2401    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -0.9212    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -0.0713   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.6694    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -1.0976    1.0528 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 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  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 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03109

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7+,8-/m1/s1

> <INCHI_KEY>
OVRNDRQMDRJTHS-UIAUGNHASA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.33699724327782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816700895

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5720778168170406

> <JCHEM_POLAR_SURFACE_AREA>
119.25

> <JCHEM_REFRACTIVITY>
47.0247

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <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-b-D-allopyranose (DB03109)

Structure for 2-acetylamino-2-deoxy-b-D-allopyranose (DB03109)