FE9

iron-guanylyl pyridinol cofactor

Created:	2013-08-01
Last modified:	2013-08-07

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Chemical Details
Formal Charge	4
Atom Count	66
Chiral Atom Count	4
Bond Count	70
Aromatic Bond Count	5

2D diagram of FE9

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Chemical Component Summary
Name	iron-guanylyl pyridinol cofactor
Formula	C₂₁ H₂₃ Fe N₆ O₁₃ P S
Molecular Weight	686.323
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=C(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C
SMILES	OpenEye OEToolkits	1.7.6	CC1=C2CC(=O)[Fe+2](N2C(=O)C(=C1OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O)C)(C#[O+])(C#[O+])(O)S
Canonical SMILES	CACTVS	3.385	CC1=C(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1=C2CC(=O)[Fe+2](N2C(=O)C(=C1OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O)C)(C#[O+])(C#[O+])(O)S
InChI	InChI	1.03	InChI=1S/C19H22N6O10P.2CO.Fe.H2O.H2S/c1-7-9(3-4-26)22-16(29)8(2)14(7)35-36(31,32)33-5-10-12(27)13(28)18(34-10)25-6-21-11-15(25)23-19(20)24-17(11)30;21-2;;;/h6,10,12-13,18,27-28H,3,5H2,1-2H3,(H5,20,22,23,24,29,30,31,32);;;;21H2/q;2*+1;+5;;/p-3/t10-,12-,13-,18-;;;;;/m1...../s1
InChIKey	InChI	1.03	AEHOAZNVUAGELD-VPXBKTNXSA-K

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.