3D structure for 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole (DB03354)

657043
  -OEChem-10051720143D

31 32  0     1  0  0  0  0  0999 V2000
    0.5487    0.9822   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.5729   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -0.1556    0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -2.5431    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.1314    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.4221    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.0392   -1.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.1112   -1.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -1.4780    0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6706   -0.1902   -0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4926   -1.4621   -0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9097    1.0388    0.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1516   -0.1467    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5072    2.3335   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.0203   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.2067    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    0.3822    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -1.6380    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -0.1803   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.6216   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    1.0857    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -0.0817    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    2.3660   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.4652    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -3.3837   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.9579   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.4161    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    3.4175    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -0.4532    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.3096    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    0.4283    0.1260 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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NN=C(C)O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
HCSFWJQLIPWUFZ-JAJWTYFOSA-N

> <FORMULA>
C9H14N2O6

> <MOLECULAR_WEIGHT>
246.2173

> <EXACT_MASS>
246.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.8714178861831865e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.586319130673495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-3.4542149643333335

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.29580628995572

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.399714301764586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6864135270309297

> <JCHEM_POLAR_SURFACE_AREA>
129.07000000000002

> <JCHEM_REFRACTIVITY>
53.9447

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole (DB03354)

Structure for 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole (DB03354)