BioLiP

PDB

BioLiP

PDB CCD ID:

QT3

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N3 O

InChI:

InChI=1S/C20H18ClN3O/c1-24-9-8-13-6-7-15(21)10-17(13)19(24)20(25)23-18-12-22-11-14-4-2-3-5-16(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,23,25)/t19-/m1/s1

InChIKey:

NHDKKXCWRNZVNJ-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl
ACDLabs 12.01	Clc1ccc2CCN(C)C(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	CN1CCc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc4ccccc34
CACTVS 3.385	CN1CCc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CN1CCc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl

Name:

(1R)-7-chloro-N-(isoquinolin-4-yl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-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).