BioLiP

PDB

BioLiP

PDB CCD ID:

FWV

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl2 N4 O3 S

InChI:

InChI=1S/C20H18Cl2N4O3S/c21-16-4-2-5-17(19(16)22)24-20(27)25-9-11-26(12-10-25)30(28,29)18-6-1-3-14-13-23-8-7-15(14)18/h1-8,13H,9-12H2,(H,24,27)

InChIKey:

OPIJBEYHDBKGKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
OpenEye OEToolkits 2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl
ACDLabs 12.01	C(=O)(Nc1cccc(Cl)c1Cl)N2CCN(CC2)S(c4c3ccncc3ccc4)(=O)=O

Name:

N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide

ChEMBL:

CHEMBL4472495

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).