BioLiP

PDB

BioLiP

PDB CCD ID:

VYG

Number of entries in BioLiP:

Chemical formula:

C20 H27 F3 N6 O2

InChI:

InChI=1S/C20H27F3N6O2/c1-2-14-16(17(24)28-19(25)27-14)30-11-4-12-31-18-15(5-3-8-26-18)29-9-6-13(7-10-29)20(21,22)23/h3,5,8,13H,2,4,6-7,9-12H2,1H3,(H4,24,25,27,28)

InChIKey:

KHPDUBAKUFVHPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F
ACDLabs 12.01	C(C)c1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3

Name:

6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine

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).