BioLiP

PDB

BioLiP

PDB CCD ID:

R43

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl N5 O3 S

InChI:

InChI=1S/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)/t21-/m1/s1

InChIKey:

JMLGBOOPVUWCHB-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CC(C5)C#N
ACDLabs 12.01	N#CC1CN(C1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N
CACTVS 3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CC(C5)C#N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N

Name:

(4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-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).