3D structure for 8,9,10-Trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1,3-diaza-spiro[4.5]decan-4-one (DB02964)

446099
  -OEChem-11151917073D

29 30  0     1  0  0  0  0  0999 V2000
   -4.4957    0.5405   -0.7127 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    1.0337   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -2.4122   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -2.7861   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -0.4980    0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    3.3075   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.1281    2.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    0.0972   -1.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.3978    1.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.0085   -0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0392   -1.3895   -0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3423   -1.5696    0.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2563   -0.4052   -0.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5845    0.9306    0.0311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1774    0.1807    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1072   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    0.3289   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.5592   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.6859    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -0.4631   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    1.0527    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    2.0740   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    2.1324   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.3644    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    0.5566    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -3.5052   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.3654    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    3.3589    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    0.3906   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  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 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  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 16  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02964

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1

> <INCHI_KEY>
OEWLGQKSTDZKFN-WWHASAIZSA-N

> <FORMULA>
C8H12N2O6S

> <MOLECULAR_WEIGHT>
264.256

> <EXACT_MASS>
264.041606816

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.295591600905624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one

> <JCHEM_LOGP>
-2.4356276273333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.351761708036282

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.212404013927967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9808774238600906

> <JCHEM_POLAR_SURFACE_AREA>
131.28

> <JCHEM_REFRACTIVITY>
56.95689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic 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 8,9,10-Trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1,3-diaza-spiro[4.5]decan-4-one (DB02964)

Structure for 8,9,10-Trihydroxy-7-hydroxymethyl-2-thioxo-6-oxa-1,3-diaza-spiro[4.5]decan-4-one (DB02964)