Chemical Components in the PDB

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3OR : Summary

Code

3OR

One-letter code

X

Molecule name

3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
OpenEye OEToolkits 1.7.0 3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide

Formula

C20 H19 F3 I N3 O5

Formal charge

0

Molecular weight

565.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F)CN3OCCCC3=O
SMILES CACTVS 3.370 OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO
Canonical SMILES CACTVS 3.370 OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO

IUPAC InChI

InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

IUPAC InChI key

FIMYFEGKMOCQKT-UHFFFAOYSA-N
3OR

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned