BioLiP

PDB

BioLiP

PDB CCD ID:

RF4

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O3 S

InChI:

InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)

InChIKey:

ZAHFRMHMWCBLOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cccc(c1OCCSc2nc3ccccc3n2CC(=O)O)C
ACDLabs 12.01	c1(c(c(ccc1)C)OCCSc2nc3c(n2CC(O)=O)cccc3)C
CACTVS 3.385	Cc1cccc(C)c1OCCSc2nc3ccccc3n2CC(O)=O

Name:

(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid

ChEMBL:

CHEMBL1439113

ZINC:

ZINC000002051956

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).