3D structure for 3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione (DB02447)

445718
  -OEChem-12161918223D

30 31  0     1  0  0  0  0  0999 V2000
    0.4526    0.9896   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -2.5410   -0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -2.6458   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.2428    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -0.0690    2.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    3.3989   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    0.3793    1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.3081   -1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -0.0189   -1.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.2603    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -0.1160   -0.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3269   -1.4564   -0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6512   -1.5010    0.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4822   -0.2536   -0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598    1.0198    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1485    0.0207    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.2637   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.2041   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -1.6285   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -1.6203    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -0.3001   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    1.1420    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.0763   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    2.2318   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    2.3857    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -2.5012   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -3.4282   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -0.1900    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    3.2773   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -0.5545    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)N(O)C(=O)[C@]11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1

> <INCHI_KEY>
IHDZZZHACPJCFJ-WWHASAIZSA-N

> <FORMULA>
C8H12N2O8

> <MOLECULAR_WEIGHT>
264.1895

> <EXACT_MASS>
264.05936537

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3264804677435176

> <JCHEM_AVERAGE_POLARIZABILITY>
21.987247214948695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.328678939

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.024397389008685

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3145187403454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878750521107

> <JCHEM_POLAR_SURFACE_AREA>
159.79000000000002

> <JCHEM_REFRACTIVITY>
50.7306

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

$$$$

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione (DB02447)

Structure for 3,8,9,10-tetrahydroxy-7-hydroxymethyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione (DB02447)