Chemical Components in the PDB

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CN1 : Summary

Code

CN1

One-letter code

X

Molecule name

OXO-IRON CLUSTER 2

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{R})-3,3-bis(oxidanyl)-1-[tris(oxidanyl)ferrio]-1$l^{3},2-dioxa-3$l^{5}-ferracycloprop-3-yl]oxy-tetrakis(oxidanyl)iron

Formula

Fe3 H9 O12

Formal charge

0

Molecular weight

368.599 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1
SMILES OpenEye OEToolkits 2.0.7 O[Fe](O)(O)O1O[Fe]1(O)(O)O[Fe](O)(O)(O)O
Canonical SMILES CACTVS 3.385 O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1
Canonical SMILES OpenEye OEToolkits 2.0.7 O[Fe](O)(O)[O@]1O[Fe]1(O)(O)O[Fe](O)(O)(O)O

IUPAC InChI

InChI=1S/3Fe.O2.9H2O.O/c;;;1-2;;;;;;;;;;/h;;;;9*1H2;/q2*+3;+4;-1;;;;;;;;;;/p-9

IUPAC InChI key

SUDSRVCDIHGFGD-UHFFFAOYSA-E
CN1

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-16

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned