BioLiP

PDB

BioLiP

PDB CCD ID:

4H7

Number of entries in BioLiP:

Chemical formula:

C18 H23 N5 O

InChI:

InChI=1S/C18H23N5O/c1-22-8-10-23(11-9-22)16-5-3-2-4-14(16)12-20-17-7-6-15(13-21-17)18(19)24/h2-7,13H,8-12H2,1H3,(H2,19,24)(H,20,21)

InChIKey:

BWXGFROIENPTFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(=O)N
CACTVS 3.385	CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(N)=O
ACDLabs 12.01	c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)N3CCN(CC3)C

Name:

6-{[2-(4-methylpiperazin-1-yl)benzyl]amino}pyridine-3-carboxamide

ZINC:

ZINC000584904865

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).