BioLiP

PDB

BioLiP

PDB CCD ID:

PJX

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N3 O

InChI:

InChI=1S/C20H18ClN3O/c1-24-9-8-16(17-10-14(21)6-7-19(17)24)20(25)23-18-12-22-11-13-4-2-3-5-15(13)18/h2-7,10-12,16H,8-9H2,1H3,(H,23,25)/t16-/m1/s1

InChIKey:

NIZLDWOVHDTVKM-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc2c(c1)C(CCN2C)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CN1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 2.0.7	CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	CN1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-1-methyl-1,2,3,4-tetrahydroquinoline-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).