Chemical Components in the PDB

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585 : Summary

Code

585

One-letter code

X

Molecule name

6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
OpenEye OEToolkits 1.5.0 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[2,3-e][1,4]oxazin-3-one

Formula

C22 H23 F N6 O5

Formal charge

0

Molecular weight

470.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc4cc(OC)c(OC)c(OC)c4
SMILES CACTVS 3.341 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)C
Canonical SMILES CACTVS 3.341 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)C

IUPAC InChI

InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)

IUPAC InChI key

NHHQJBCNYHBUSI-UHFFFAOYSA-N
585

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned