Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VOV : Summary

Code

VOV

One-letter code

X

Molecule name

harderoheme (III)

Systematic names

Not Assigned

Formula

C35 H34 Fe N4 O6

Formal charge

0

Molecular weight

662.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C
SMILES OpenEye OEToolkits 2.0.6 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C=C)C)CCC(=O)O
Canonical SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C)C=C)C)CCC(=O)O

IUPAC InChI

InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16H,1,7-12H2,2-5H3,(H5,36,37,38,39,40,41,42,43,44,45);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

IUPAC InChI key

WHUQBNXBFVNCIJ-RGGAHWMASA-L
VOV

wwPDB Information

Atom count

80 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-12

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned