BioLiP

PDB

BioLiP

PDB CCD ID:

W2K

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O2

InChI:

InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)19-4-2-17(3-5-19)21(28)25-20-14-18(15-24-22(20)29)16-6-8-23-9-7-16/h2-9,14-15H,10-13H2,1H3,(H,24,29)(H,25,28)

InChIKey:

GPWFEKSGAWXQOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCN(C)CC4
CACTVS 3.385 OpenEye OEToolkits 1.7.6	CN1CCN(CC1)c2ccc(cc2)C(=O)NC3=CC(=CNC3=O)c4ccncc4

Name:

4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide

ChEMBL:

CHEMBL4286130

ZINC:

ZINC000035996921

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).