BioLiP

PDB

BioLiP

PDB CCD ID:

R2D

Number of entries in BioLiP:

Chemical formula:

C17 H11 Cl N2 O2 S

InChI:

InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)

InChIKey:

PUYFLGQZLHVTHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc3n2c(c(s3)CC(=O)O)c4ccc(cc4)Cl
CACTVS 3.385	OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)cc4
ACDLabs 12.01	c32n(c1ccccc1n2)c(c(CC(=O)O)s3)c4ccc(cc4)Cl

Name:

[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid

ChEMBL:

CHEMBL2104737

ZINC:

ZINC000000002172

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).