BioLiP

PDB

BioLiP

PDB CCD ID:

R95

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N5 O3 S

InChI:

InChI=1S/C22H20ClN5O3S/c1-27(9-8-24)32(30,31)28-13-16-6-7-17(23)10-19(16)20(14-28)22(29)26-21-12-25-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,9,13-14H2,1H3,(H,26,29)/t20-/m1/s1

InChIKey:

JGGCTEVCEKJRSX-HXUWFJFHSA-N

SMILES:

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

Name:

(4S)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-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).