BioLiP

PDB

BioLiP

PDB CCD ID:

UGI

Number of entries in BioLiP:

Chemical formula:

C18 H21 F3 N6 O

InChI:

InChI=1S/C18H21F3N6O/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-5-7-28-8-6-26)25-17(24-14)27-3-1-2-4-27/h9-11H,1-8H2,(H2,22,23)

InChIKey:

FOSBFIXEYMDXIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cc(c(cn1)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1c(c(cnc1N)c2cc(nc(n2)N3CCCC3)N4CCOCC4)C(F)(F)F

Name:

5-(6-morpholin-4-yl-2-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

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).