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4O9 : Summary

Code

4O9

One-letter code

X

Molecule name

{5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits 1.7.6 2-[2-[[2,6-bis(fluoranyl)-4-iodanyl-phenyl]methylcarbamoyl]-5-chloranyl-phenoxy]ethanoic acid

Formula

C16 H11 Cl F2 I N O4

Formal charge

0

Molecular weight

481.617 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2c(F)cc(I)cc2F
SMILES CACTVS 3.385 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(I)cc2F
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)I)F
Canonical SMILES CACTVS 3.385 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)cc(I)cc2F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(cc(cc2F)I)F

IUPAC InChI

InChI=1S/C16H11ClF2INO4/c17-8-1-2-10(14(3-8)25-7-15(22)23)16(24)21-6-11-12(18)4-9(20)5-13(11)19/h1-5H,6-7H2,(H,21,24)(H,22,23)

IUPAC InChI key

CVVNVYYIZYRUDK-UHFFFAOYSA-N
4O9

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-17

Last modified at

2014-04-25

Status

Released

Obsoleted

Not Assigned