BioLiP

PDB

BioLiP

PDB CCD ID:

FWJ

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N3 O3 S

InChI:

InChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2

InChIKey:

MVUOZWVYTYXUCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F
CACTVS 3.385	Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1
ACDLabs 12.01	C1CN(CCN1C(Cc2ccc(F)cc2)=O)S(c4c3ccncc3ccc4)(=O)=O

Name:

2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one

ChEMBL:

CHEMBL4514261

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).