ISDA: 3QLB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EFE

IUPAC Name: ENANTIO-PYOCHELIN FE(III)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2C3=[N]4->[Fe](<-[O-]c2c1)<-[NH]1CCS[C@H]1[C@@H]4CS3

InChI: InChI=1S/C12H13N2OS2.Fe/c15-10-4-2-1-3-8(10)11-14-9(7-17-11)12-13-5-6-16-12;/h1-4,9,12,15H,5-7H2;/q-1;+1/p-1/t9-,12-;/m0./s1

InChI Key: PJVPULHCJJBOKV-CSDGMEMJSA-M

Physiochemical Descriptor:

Formula: C14 H14 Fe N2 O3 S2

Molecular weight: 378.248

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
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+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C6SCC4[N+]56C
InChI	InChI	1.02	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
InChIKey	InChI	1.02	CWTAFCSYRCPPIK-XBIQSCFXSA-L
SMILES_CANONICAL	CACTVS	3.370	CN1\|2[C@@H]3CS[C@H]1[C@@H]4CSC5=[N@@+]4[Fe]\|2(OC3=O)Oc6ccccc56
SMILES	CACTVS	3.370	CN1\|2[CH]3CS[CH]1[CH]4CSC5=[N+]4[Fe]\|2(OC3=O)Oc6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4[Fe@]2(Oc6c5cccc6)OC3=O
SMILES	OpenEye OEToolkits	1.7.0	C[N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)OC3=O