BioLiP

PDB

BioLiP

PDB CCD ID:

D0K

Number of entries in BioLiP:

Chemical formula:

C21 H22 N6 O3

InChI:

InChI=1S/C21H22N6O3/c1-3-23-21(29)27-19-11-18(25-14-6-8-16(30-2)9-7-14)17(13-24-19)20(28)26-15-5-4-10-22-12-15/h4-13H,3H2,1-2H3,(H,26,28)(H3,23,24,25,27,29)

InChIKey:

FSOAZMGZMXDGQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)Nc3ccc(cc3)OC
CACTVS 3.385	CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(cn1)C(=O)Nc3cccnc3

Name:

6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide

ChEMBL:

CHEMBL4581035

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).