BioLiP

PDB

BioLiP

PDB CCD ID:

VFU

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N4

InChI:

InChI=1S/C16H15F3N4/c17-16(18,19)11-6-4-10(5-7-11)13-12(8-3-9-1-2-9)14(20)23-15(21)22-13/h3-9H,1-2H2,(H4,20,21,22,23)/b8-3+

InChIKey:

QIZPHSHTHHLIDL-FPYGCLRLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(c(nc(n2)N)N)/C=C/C3CC3)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(c(nc(n2)N)N)C=CC3CC3)C(F)(F)F
CACTVS 3.385	Nc1nc(N)c(C=CC2CC2)c(n1)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	Nc1nc(N)c(/C=C/C2CC2)c(n1)c3ccc(cc3)C(F)(F)F

Name:

5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]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).