BioLiP

PDB

BioLiP

PDB CCD ID:

5Y5

Number of entries in BioLiP:

Chemical formula:

C18 H18 Br F2 N5

InChI:

InChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3/t14-/m0/s1

InChIKey:

WSMWEZWUWJDREU-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cc(n2c(n1)nc(n2)C(C)(F)F)NC3CCc4ccc(cc4C3)Br
CACTVS 3.385	Cc1cc(N[C@H]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F
OpenEye OEToolkits 2.0.4	Cc1cc(n2c(n1)nc(n2)C(C)(F)F)N[C@H]3CCc4ccc(cc4C3)Br
CACTVS 3.385	Cc1cc(N[CH]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F

Name:

2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ZINC:

ZINC000584905325

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).