BioLiP

PDB

BioLiP

PDB CCD ID:

S90

Number of entries in BioLiP:

Chemical formula:

C20 H27 F N4

InChI:

InChI=1S/C20H27FN4/c1-14-9-17(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(8-7-23-2)18-5-6-18/h9-13,18,23H,3-8H2,1-2H3,(H2,22,24)

InChIKey:

CZBLKBKVAIKTJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C3CC3

Name:

N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1-cyclopropyl-N2-methylethane-1,2-diamine

ZINC:

ZINC000261088270

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).