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FE9 : Summary
Code
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FE9
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One-letter code
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X
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Molecule name
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iron-guanylyl pyridinol cofactor
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Systematic names
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Not Assigned
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Formula
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C21 H23 Fe N6 O13 P S
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Formal charge
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4
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Molecular weight
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686.323 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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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 |
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IUPAC InChI | 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;2*1-2;;;/h6,10,12-13,18,27-28H,3,5H2,1-2H3,(H5,20,22,23,24,29,30,31,32);;;;2*1H2/q;2*+1;+5;;/p-3/t10-,12-,13-,18-;;;;;/m1...../s1 |
IUPAC InChI key | AEHOAZNVUAGELD-VPXBKTNXSA-K |
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wwPDB Information |
Atom count
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66 (43 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-08-01
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Last modified at
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2013-08-02
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Status
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Released
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Obsoleted
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Not Assigned
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