BioLiP

PDB

BioLiP

PDB CCD ID:

PQ6

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N3 O2

InChI:

InChI=1S/C20H18ClN3O2/c21-14-5-6-18-16(9-14)20(12-22,7-8-26-18)19(25)24-17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8,12,22H2,(H,24,25)/t20-/m0/s1

InChIKey:

ILSGMAUMNXSNQB-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CN
ACDLabs 12.01	Clc1ccc2OCCC(CN)(c2c1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CN
CACTVS 3.385	NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
CACTVS 3.385	NC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34

Name:

(4R)-4-(aminomethyl)-6-chloro-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).