BioLiP

PDB

BioLiP

PDB CCD ID:

RK5

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O

InChI:

InChI=1S/C15H15N3O/c1-8-9(2)19-13-4-3-10(5-12(8)13)11-6-14(16)18-15(17)7-11/h3-7H,1-2H3,(H4,16,17,18)

InChIKey:

PZRAWCBVDRNTDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(oc2c1cc(cc2)c3cc(nc(c3)N)N)C
CACTVS 3.385	Cc1oc2ccc(cc2c1C)c3cc(N)nc(N)c3

Name:

4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine

ChEMBL:

CHEMBL5073869

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).