BioLiP

PDB

BioLiP

PDB CCD ID:

R8I

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl N5 O2

InChI:

InChI=1S/C23H20ClN5O2/c24-17-6-5-16-12-29(14-22(30)27-8-7-25)13-20(19(16)9-17)23(31)28-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,8,12-14H2,(H,27,30)(H,28,31)/t20-/m1/s1

InChIKey:

LMKSIQRBKBYNDJ-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NCC#N
ACDLabs 12.01	N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)NCC#N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NCC#N
CACTVS 3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NCC#N

Name:

(4S)-6-chloro-2-{2-[(cyanomethyl)amino]-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).