BioLiP

PDB

BioLiP

PDB CCD ID:

QTL

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O

InChI:

InChI=1S/C19H16ClN3O/c20-14-6-5-12-7-8-22-18(16(12)9-14)19(24)23-17-11-21-10-13-3-1-2-4-15(13)17/h1-6,9-11,18,22H,7-8H2,(H,23,24)/t18-/m1/s1

InChIKey:

RTYGDBGOBVKIGM-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2CCN[CH](C(=O)Nc3cncc4ccccc34)c2c1
CACTVS 3.385	Clc1ccc2CCN[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4CCN3)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4CCN3)Cl
ACDLabs 12.01	Clc1ccc2CCNC(c2c1)C(=O)Nc1cncc2ccccc21

Name:

(1R)-7-chloro-N-(isoquinolin-4-yl)-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).