Chemical Components in the PDB

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5Y5 : Summary

Code

5Y5

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 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

Formula

C18 H18 Br F2 N5

Formal charge

0

Molecular weight

422.27 Da

SMILES

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

IUPAC 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

IUPAC InChI key

WSMWEZWUWJDREU-AWEZNQCLSA-N
5Y5

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-04

Last modified at

2016-05-13

Status

Released

Obsoleted

Not Assigned