BioLiP

PDB

BioLiP

PDB CCD ID:

QJL

Number of entries in BioLiP:

Chemical formula:

C24 H25 Cl N4 O3

InChI:

InChI=1S/C24H25ClN4O3/c1-29(2)14-22(30)27-15-24(9-10-32-21-8-7-17(25)11-19(21)24)23(31)28-20-13-26-12-16-5-3-4-6-18(16)20/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,27,30)(H,28,31)/t24-/m0/s1

InChIKey:

XTRUZCCFIYMEIT-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CC(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CN(C)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
OpenEye OEToolkits 2.0.7	CN(C)CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01	CN(C)CC(=O)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	CN(C)CC(=O)NC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34

Name:

(4R)-6-chloro-4-{[(N,N-dimethylglycyl)amino]methyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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).