3D structure for 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (DB03548)

445569
  -OEChem-02092015233D

30 30  0     1  0  0  0  0  0999 V2000
   -0.0034    0.6906   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.8223   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -3.2413   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.8076    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.8515    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064    1.7908   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.4609    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.3538   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.2744    0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5083   -1.6900   -0.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9195   -1.9764    0.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8805   -0.8796   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.5061    0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3064    0.1023   -0.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7262    1.4816    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.5418   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.2191    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -2.4418    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -2.0268    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.9679   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -1.0585    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.0859   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    2.2585    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    1.5207    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.0767   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -3.9075    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7565    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.6972   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    1.2183    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.1327   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  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 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  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 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1

> <INCHI_KEY>
NNLZBVFSCVTSLA-HXUQBWEZSA-N

> <FORMULA>
C8H14O8

> <MOLECULAR_WEIGHT>
238.192

> <EXACT_MASS>
238.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000014330218978

> <JCHEM_AVERAGE_POLARIZABILITY>
21.105079946321723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-2.6455673833333333

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.111294812920784

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.890134275479364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745201549719393

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
46.717600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <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 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (DB03548)

Structure for 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (DB03548)