BioLiP

PDB

BioLiP

PDB CCD ID:

XFK

Number of entries in BioLiP:

Chemical formula:

C21 H25 N5

InChI:

InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)

InChIKey:

RDXKSGCNYFTVRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
ACDLabs 12.01	n1c(cc(cc1N)CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.0	Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(nc(c3)N)C

Name:

6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL1615289

ZINC:

ZINC000064744249

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).