BioLiP

PDB

BioLiP

PDB CCD ID:

A1ARX

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl2 N2 O3

InChI:

InChI=1S/C22H18Cl2N2O3/c1-29-22(28)9-8-21(27)26(20-12-18(24)13-25-14-20)19-7-3-5-16(11-19)15-4-2-6-17(23)10-15/h2-7,10-14H,8-9H2,1H3

InChIKey:

NVQIUHHJFOPJEQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(c2)Cl)c3cc(cnc3)Cl
ACDLabs 12.01	Clc1cc(cnc1)N(C(=O)CCC(=O)OC)c1cc(ccc1)c1cccc(Cl)c1
CACTVS 3.385	COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3

Name:

methyl 4-{[(1M)-3'-chloro[1,1'-biphenyl]-3-yl](5-chloropyridin-3-yl)amino}-4-oxobutanoate

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).