ISDA: 1XKW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 188

IUPAC Name: 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-;/m1./s1

InChI Key: PJVPULHCJJBOKV-WYUVZMMLSA-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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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;+2/p-2/t9-,10+,13-;/m1./s1
InChIKey	InChI	1.06	ZSCWPMBACNZOHT-CLNWDJMDSA-L
SMILES_CANONICAL	CACTVS	3.385	CN1[C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[Fe]OC2=O
SMILES	CACTVS	3.385	CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[N@@]12[C@H]3CS[C@@H]1[C@H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
SMILES	OpenEye OEToolkits	2.0.7	C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O