GTC

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

Created: 2009-03-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count2
Bond Count29
Aromatic Bond Count0
2D diagram of GTC
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Chemical Component Summary

Name(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
Systematic Name (OpenEye OEToolkits)(1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
FormulaC9 H13 N3 O2 S
Molecular Weight227.283
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04S=C1NC(=NN1)C2CCCCC2C(=O)O
SMILESCACTVS3.341OC(=O)[CH]1CCCC[CH]1C2=NNC(=S)N2
SMILESOpenEye OEToolkits1.5.0C1CCC(C(C1)C2=NNC(=S)N2)C(=O)O
Canonical SMILESCACTVS3.341 OC(=O)[C@@H]1CCCC[C@@H]1C2=NNC(=S)N2
Canonical SMILESOpenEye OEToolkits1.5.0 C1CC[C@H]([C@H](C1)C2=NNC(=S)N2)C(=O)O
InChIInChI1.03 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
InChIKeyInChI1.03 DYLXWYPNDHPRPQ-NTSWFWBYSA-N

Drug Info: DrugBank

DrugBank IDDB07850 
Name(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
Groups experimental
Synonyms(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

Drug Targets

NameTarget SequencePharmacological ActionActions
Beta-lactamaseMFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIY...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 976666