Chemical Components in the PDB

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SKZ : Summary

Code

SKZ

One-letter code

X

Molecule name

[2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1- (hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron

Formula

C16 H22 Fe N4 O9

Formal charge

0

Molecular weight

470.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3O[Fe]5124O/C(=C)N(O1)CCCNC(=O)CC3(O2)CC(=O)NCCCN(O4)C(\O5)=C
SMILES CACTVS 3.370 C=C1O[Fe]2345O[N]1CCCNC(=O)CC(CC(=O)NCCC[N](O2)C(=C)O3)(O4)C(=O)O5
SMILES OpenEye OEToolkits 1.7.2 C=C1N2CCCNC(=O)CC34CC(=O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O
Canonical SMILES CACTVS 3.370 C=C1O[Fe]2345O[N@@]1CCCNC(=O)CC(CC(=O)NCCC[N@@](O2)C(=C)O3)(O4)C(=O)O5
Canonical SMILES OpenEye OEToolkits 1.7.2 C=C1N2CCCNC(=O)CC34CC(=O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O

IUPAC InChI

InChI=1S/C16H25N4O9.Fe/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22;/h21-22H,1-10H2,(H,17,23)(H,18,24)(H,25,26);/q-3;+6/p-3

IUPAC InChI key

KGGQZTFRTARRPX-UHFFFAOYSA-K
SKZ

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned