BioLiP

PDB

BioLiP

PDB CCD ID:

4H6

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2

InChI:

InChI=1S/C17H20N4O2/c18-17(22)14-5-6-16(20-12-14)19-11-13-3-1-2-4-15(13)21-7-9-23-10-8-21/h1-6,12H,7-11H2,(H2,18,22)(H,19,20)

InChIKey:

OCZBFCMTTLGFND-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccc(NCc2ccccc2N3CCOCC3)nc1
ACDLabs 12.01	c2cc(CNc1ccc(cn1)C(N)=O)c(cc2)N3CCOCC3
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3

Name:

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

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).