BioLiP

PDB

BioLiP

PDB CCD ID:

R8O

Number of entries in BioLiP:

Chemical formula:

C24 H23 Cl N4 O2

InChI:

InChI=1S/C24H23ClN4O2/c25-17-6-5-16-12-29(14-23(30)27-18-7-8-18)13-21(20(16)9-17)24(31)28-22-11-26-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,27,30)(H,28,31)/t21-/m1/s1

InChIKey:

ULPUVHVLGAEZBJ-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)NC5CC5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NC5CC5
CACTVS 3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5
ACDLabs 12.01	Clc1ccc2CN(CC(c2c1)C(=O)Nc1cncc2ccccc21)CC(=O)NC1CC1
CACTVS 3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5

Name:

(4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-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).