BioLiP

PDB

BioLiP

PDB CCD ID:

UOS

Number of entries in BioLiP:

Chemical formula:

C19 H23 Cl N4 O

InChI:

InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3

InChIKey:

ZABUHCOUTMKPGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3cnc(cn3)Cl
CACTVS 3.385	CC(C)c1ccc(CC(=O)N2CCN(CC2)c3cnc(Cl)cn3)cc1

Name:

1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one

ChEMBL:

CHEMBL5094733

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).