BioLiP

PDB

BioLiP

PDB CCD ID:

PJ6

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl N2 O3

InChI:

InChI=1S/C20H17ClN2O3/c1-25-20(8-9-26-18-7-6-14(21)10-16(18)20)19(24)23-17-12-22-11-13-4-2-3-5-15(13)17/h2-7,10-12H,8-9H2,1H3,(H,23,24)/t20-/m0/s1

InChIKey:

FRAUGLSYTUOOAF-FQEVSTJZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc2OCCC(OC)(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385	CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
OpenEye OEToolkits 2.0.7	CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

Name:

(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-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).