Chemical Components in the PDB

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EFE : Summary

Code

EFE

One-letter code

X

Molecule name

ENANTIO-PYOCHELIN FE(III)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,3S,4S)-2-{(4S)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-thiazol-4-yl-kappaN}-3-methyl-1,3-thiazolidine-4-carboxylato(2-)-kappa~2~N,O]iron(2+)

Formula

C14 H14 Fe N2 O3 S2

Formal charge

2

Molecular weight

378.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C6SCC4[N+]56C
SMILES CACTVS 3.370 CN1|2[CH]3CS[CH]1[CH]4CSC5=[N+]4[Fe]|2(OC3=O)Oc6ccccc56
SMILES OpenEye OEToolkits 1.7.0 C[N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)OC3=O
Canonical SMILES CACTVS 3.370 CN1|2[C@@H]3CS[C@H]1[C@@H]4CSC5=[N@@+]4[Fe]|2(OC3=O)Oc6ccccc56
Canonical SMILES OpenEye OEToolkits 1.7.0 C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4[Fe@]2(Oc6c5cccc6)OC3=O

IUPAC InChI

InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17;/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19);/q;+4/p-2/t9-,10+,13-;/m0./s1

IUPAC InChI key

CWTAFCSYRCPPIK-XBIQSCFXSA-L
EFE

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-16

Last modified at

2011-12-02

Status

Released

Obsoleted

Not Assigned