BioLiP

PDB

BioLiP

PDB CCD ID:

A0Q

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O2

InChI:

InChI=1S/C24H26N4O2/c1-27-12-14-28(15-13-27)21-9-10-23(30-18-19-6-3-2-4-7-19)22(16-21)24(29)26-20-8-5-11-25-17-20/h2-11,16-17H,12-15,18H2,1H3,(H,26,29)

InChIKey:

QGEBKIOJSNPDFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc4cccnc4
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)c2ccc(c(c2)C(=O)Nc3cccnc3)OCc4ccccc4

Name:

5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide

ChEMBL:

CHEMBL3604124

ZINC:

ZINC000166498437

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).