3D structure for (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid (DB07850)

976666
  -OEChem-10051721103D

28 29  0     1  0  0  0  0  0999 V2000
    4.1570   -0.1682   -1.3531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -2.6494    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -1.4895   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.5418    1.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.3215   -0.6967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.2938    1.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    0.8108    0.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3224   -0.4864    0.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0354    1.5767   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.2429    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    1.8289   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.5344   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    0.5426    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.5671   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    0.1530   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.4610    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -0.8621    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.0395   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    2.5385   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    0.3256    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -1.1945    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    2.3238   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    2.5160    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.7712   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.0834   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    0.7070    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.2346    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -3.3664   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07850

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1

> <INCHI_KEY>
DYLXWYPNDHPRPQ-NTSWFWBYSA-N

> <FORMULA>
C9H13N3O2S

> <MOLECULAR_WEIGHT>
227.283

> <EXACT_MASS>
227.072847365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1658439957083855

> <JCHEM_AVERAGE_POLARIZABILITY>
23.141328425923994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.6662578986666663

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.714113478858307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.514623319505294

> <JCHEM_PKA_STRONGEST_BASIC>
0.37271670396064327

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
58.5986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid (DB07850)

Structure for (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid (DB07850)