BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYX

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N3 O3

InChI:

InChI=1S/C22H20ClN3O3/c1-26-12-11-15(25-26)13-29-16-7-5-14(6-8-16)17-3-2-4-18(21(17)23)19-9-10-20(27)24-22(19)28/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,27,28)/t19-/m1/s1

InChIKey:

ATFVRCNMKWLFKW-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1ccc(n1)COc2ccc(cc2)c3cccc(c3Cl)[C@H]4CCC(=O)NC4=O
OpenEye OEToolkits 3.1.0.0	Cn1ccc(n1)COc2ccc(cc2)c3cccc(c3Cl)C4CCC(=O)NC4=O
ACDLabs 14.52	Cn1ccc(COc2ccc(cc2)c2cccc(C3CCC(=O)NC3=O)c2Cl)n1
CACTVS 3.385	Cn1ccc(COc2ccc(cc2)c3cccc([CH]4CCC(=O)NC4=O)c3Cl)n1
CACTVS 3.385	Cn1ccc(COc2ccc(cc2)c3cccc([C@H]4CCC(=O)NC4=O)c3Cl)n1

Name:

(3R)-3-{2-chloro-4'-[(1-methyl-1H-pyrazol-3-yl)methoxy][1,1'-biphenyl]-3-yl}piperidine-2,6-dione

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).