BioLiP

PDB

BioLiP

PDB CCD ID:

YLQ

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O3 S

InChI:

InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)

InChIKey:

KGCGDYADLNUQIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCC(=O)O
CACTVS 3.385	Cc1ccc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1

Name:

3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID

ChEMBL:

CHEMBL1738937

ZINC:

ZINC000003877300

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).