BioLiP

PDB

BioLiP

PDB CCD ID:

RKW

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O2

InChI:

InChI=1S/C16H16N4O2/c1-18-9-16(21)20-15-8-12(7-14(17)19-15)10-2-3-13-11(6-10)4-5-22-13/h2-8,18H,9H2,1H3,(H3,17,19,20,21)

InChIKey:

QTOHGLNFWYFLSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCC(=O)Nc1cc(cc(N)n1)c2ccc3occc3c2
OpenEye OEToolkits 2.0.7	CNCC(=O)Nc1cc(cc(n1)N)c2ccc3c(c2)cco3

Name:

~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide

ChEMBL:

CHEMBL5070119

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).