BioLiP

PDB

BioLiP

PDB CCD ID:

OQL

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O

InChI:

InChI=1S/C19H16ClN3O/c20-13-5-6-17-16(9-13)15(7-8-22-17)19(24)23-18-11-21-10-12-3-1-2-4-14(12)18/h1-6,9-11,15,22H,7-8H2,(H,23,24)/t15-/m1/s1

InChIKey:

TUZBEGQKTWHIIP-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2NCC[CH](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(cc4)Cl
CACTVS 3.385	Clc1ccc2NCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
ACDLabs 12.01	Clc1ccc2NCCC(c2c1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl

Name:

(4R)-6-chloro-N-(isoquinolin-4-yl)-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).