BioLiP

PDB

BioLiP

PDB CCD ID:

QXY

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 O

InChI:

InChI=1S/C19H26N4O/c1-4-21-9-11-22(12-10-21)19(24)18-7-5-17(6-8-18)14-23-16(3)13-15(2)20-23/h5-8,13H,4,9-12,14H2,1-3H3

InChIKey:

XFIDMUXINICVOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C
ACDLabs 12.01	C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=O)CC
CACTVS 3.385	CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2

Name:

{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone

ZINC:

ZINC000061637952

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).