BioLiP

PDB

BioLiP

PDB CCD ID:

6BE

Number of entries in BioLiP:

Chemical formula:

C23 H29 N5 O

InChI:

InChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3

InChIKey:

SYZOJQFDCIIANZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4
ACDLabs 12.01	c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc(cc3)N4CCN(CC4)C
OpenEye OEToolkits 2.0.4	CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C

Name:

1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine

ChEMBL:

CHEMBL3823918

ZINC:

ZINC000584904850

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).