Chemical Components in the PDB

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IFA : Summary

Code

IFA

One-letter code

X

Molecule name

METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate
OpenEye OEToolkits 1.5.0 methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate

Formula

C17 H14 F2 I N O4

Formal charge

0

Molecular weight

461.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O
SMILES CACTVS 3.341 COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
SMILES OpenEye OEToolkits 1.5.0 COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
Canonical SMILES CACTVS 3.341 COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F

IUPAC InChI

InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

IUPAC InChI key

ZMRRBWRMQPQQAN-UHFFFAOYSA-N
IFA

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned