BioLiP

PDB

BioLiP

PDB CCD ID:

RIY

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl N4 O3 S

InChI:

InChI=1S/C21H21ClN4O3S/c1-2-24-30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)25-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19,24H,2,12-13H2,1H3,(H,25,27)/t19-/m1/s1

InChIKey:

BOQXHOIRFSIWNF-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7	CCNS(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385	CCN[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01	CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CCNS(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl

Name:

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