BioLiP

PDB

BioLiP

PDB CCD ID:

GTC

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	S=C1NC(=NN1)C2CCCCC2C(=O)O
CACTVS 3.341	OC(=O)[CH]1CCCC[CH]1C2=NNC(=S)N2
OpenEye OEToolkits 1.5.0	C1CCC(C(C1)C2=NNC(=S)N2)C(=O)O
CACTVS 3.341	OC(=O)[C@@H]1CCCC[C@@H]1C2=NNC(=S)N2
OpenEye OEToolkits 1.5.0	C1CC[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, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).