Chemical Components in the PDB

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I45 : Summary

Code

I45

One-letter code

X

Molecule name

3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide
OpenEye OEToolkits 1.5.0 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-pyridin-1-yl]-N,4-dimethyl-benzamide

Formula

C22 H19 Br F2 N2 O3

Formal charge

0

Molecular weight

477.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(c(F)c1)COC=3C=C(N(c2c(ccc(C(=O)NC)c2)C)C(=O)C=3Br)C
SMILES CACTVS 3.341 CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC
Canonical SMILES CACTVS 3.341 CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC

IUPAC InChI

InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)

IUPAC InChI key

KCAJXIDMCNPGHZ-UHFFFAOYSA-N
I45

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned