BioLiP

PDB

BioLiP

PDB CCD ID:

9YV

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O2

InChI:

InChI=1S/C26H30N6O2/c1-32-13-11-21(12-14-32)31-26(34)19-7-9-20(10-8-19)30-24-15-23(22(17-29-24)25(27)33)28-16-18-5-3-2-4-6-18/h2-10,15,17,21H,11-14,16H2,1H3,(H2,27,33)(H,31,34)(H2,28,29,30)

InChIKey:

NYSLPKXXILEKDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3)NCc4ccccc4)C(=O)N
OpenEye OEToolkits 2.0.6	CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4
CACTVS 3.385	CN1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(cn3)C(N)=O)cc2

Name:

4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide

ChEMBL:

CHEMBL4096246

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).