BioLiP

PDB

BioLiP

PDB CCD ID:

1EK

Number of entries in BioLiP:

Chemical formula:

C18 H12 Cl N3 O2 S2

InChI:

InChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24)

InChIKey:

GNEUDTMFXMASKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)n2c(nnc2SCC(=O)O)c3c(c4ccccc4s3)Cl
ACDLabs 12.01	O=C(O)CSc4nnc(c2sc1ccccc1c2Cl)n4c3ccccc3
CACTVS 3.370	OC(=O)CSc1nnc(n1c2ccccc2)c3sc4ccccc4c3Cl

Name:

{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

ChEMBL:

CHEMBL2407474

ZINC:

ZINC000001470047

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).