BioLiP

PDB

BioLiP

PDB CCD ID:

QHU

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl2 N2 O2

InChI:

InChI=1S/C19H14Cl2N2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1

InChIKey:

ATZNGVMHQNZVPP-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)Cl)Cl
ACDLabs 12.01	Clc1cc2c(cc1Cl)OCCC2C(=O)Nc1cncc2ccccc21
CACTVS 3.385	Clc1cc2OCC[CH](C(=O)Nc3cncc4ccccc34)c2cc1Cl
CACTVS 3.385	Clc1cc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)Cl)Cl

Name:

(4R)-6,7-dichloro-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).