BioLiP

PDB

BioLiP

PDB CCD ID:

YQL

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl N3 O3

InChI:

InChI=1S/C20H20ClN3O3/c1-12-2-3-14(16(21)8-12)13-9-15(20(25)26)19-17(10-13)22-18(23-19)11-24-4-6-27-7-5-24/h2-3,8-10H,4-7,11H2,1H3,(H,22,23)(H,25,26)

InChIKey:

VUKBMIDXDNOSLK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4CCOCC4)C(=O)O
ACDLabs 12.01	O=C(O)c1cc(cc2[NH]c(CN3CCOCC3)nc12)c1ccc(C)cc1Cl
CACTVS 3.385	Cc1ccc(c(Cl)c1)c2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O

Name:

(6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid

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).