VEA

5-OXA-PROTOPORPHYRIN IX CONTAINING FE

Created:	2008-11-28
Last modified:	2011-06-07

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2 entries where VEA is found as a standalone ligand

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Chemical Details
Formal Charge	5
Atom Count	74
Chiral Atom Count	1
Bond Count	81
Aromatic Bond Count	5

2D diagram of VEA

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Chemical Component Summary
Name	5-OXA-PROTOPORPHYRIN IX CONTAINING FE
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₃ H₃₁ Fe N₄ O₅
Molecular Weight	619.468
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC1=C(C2=[n+]4c1cc8c(c(c7C=C5C(=C(c6[o+]c3C(\C=C)=C(C(=C2)n3[Fe+2]4([n+]56)n78)C)C)\C=C)C)CCC(=O)O)C
SMILES	CACTVS	3.370	Cc1c2C=C3C(=C(C)C4=[N+]3[Fe++]56n2c(C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C
SMILES	OpenEye OEToolkits	1.7.2	Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
Canonical SMILES	CACTVS	3.370	Cc1c2C=C3C(=C(C)C4=[N@+]3[Fe@@++]56n2c(C=C7C(=C(C)C(=[N@@+]57)C=C8[N@]6C(=[O+]4)C(=C8C)C=C)CCC(O)=O)c1CCC(O)=O)C=C
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
InChI	InChI	1.03	InChI=1S/C33H32N4O5.Fe/c1-7-20-19(6)32-37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(36-26)42-32;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3-,34,35,36,37,38,39,40,41);/q;+6/p-1/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-;
InChIKey	InChI	1.03	OCHHJFVQYXRHAA-HPQJSUICSA-M

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.