Chemical Components in the PDB

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2RC : Summary

Code

2RC

One-letter code

X

Molecule name

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

Synonyms

Fostamatinib

Systematic names

ProgramVersionName
ACDLabs 12.01 [6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [6-[[5-fluoranyl-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxidanylidene-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate

Formula

C23 H26 F N6 O9 P

Formal charge

0

Molecular weight

580.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cnc(nc1Nc2nc3N(C(=O)C(Oc3cc2)(C)C)COP(=O)(O)O)Nc4cc(OC)c(OC)c(OC)c4
SMILES CACTVS 3.385 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.7.6 CC1(C(=O)N(c2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)COP(=O)(O)O)C
Canonical SMILES CACTVS 3.385 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(C(=O)N(c2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)COP(=O)(O)O)C

IUPAC InChI

InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)

IUPAC InChI key

GKDRMWXFWHEQQT-UHFFFAOYSA-N
2RC

wwPDB Information

Atom count

66 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-13

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned