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BioLiP

PDB CCD ID: GTC
Number of entries in BioLiP: 5
Chemical formula: C9 H13 N3 O2 S
InChI: 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
InChIKey: DYLXWYPNDHPRPQ-NTSWFWBYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04S=C1NC(=NN1)C2CCCCC2C(=O)O
CACTVS 3.341OC(=O)[CH]1CCCC[CH]1C2=NNC(=S)N2
OpenEye OEToolkits 1.5.0C1CCC(C(C1)C2=NNC(=S)N2)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCC[C@@H]1C2=NNC(=S)N2
OpenEye OEToolkits 1.5.0C1CC[C@H]([C@H](C1)C2=NNC(=S)N2)C(=O)O
Name:(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
DrugBank: DB07850
ZINC: ZINC000005816947
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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