BioLiP

PDB

BioLiP

PDB CCD ID:

RGX

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl N4 O3 S

InChI:

InChI=1S/C22H21ClN4O3S/c23-16-6-5-15-12-27(31(29,30)26-17-7-8-17)13-20(19(15)9-16)22(28)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20,26H,7-8,12-13H2,(H,25,28)/t20-/m1/s1

InChIKey:

XGZIABVELMXRKW-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)NC5CC5
ACDLabs 12.01	O=S(=O)(NC1CC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)NC5CC5
CACTVS 3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)NC5CC5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)NC5CC5

Name:

(4S)-6-chloro-2-(cyclopropylsulfamoyl)-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).