Chemical Components in the PDB

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IXE : Summary

Code

IXE

One-letter code

X

Molecule name

N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
OpenEye OEToolkits 1.7.6 N6-methyl-N6-[3,4,5-tris(fluoranyl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine

Formula

C14 H11 F3 N6

Formal charge

0

Molecular weight

320.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C
SMILES CACTVS 3.370 CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3
SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N
Canonical SMILES CACTVS 3.370 CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c(F)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N)N

IUPAC InChI

InChI=1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22)

IUPAC InChI key

RYXUPKGYPPPMSC-UHFFFAOYSA-N
IXE

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-08

Last modified at

2013-05-24

Status

Released

Obsoleted

Not Assigned