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UFE : Summary
Code
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UFE
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One-letter code
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X
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Molecule name
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Fe(III) Uroporphyrin
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Systematic names
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Formula
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C40 H36 Fe N4 O16
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Formal charge
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0
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Molecular weight
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884.576 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C8C(=C(C7=CC1=N2[Fe](n34)(N5=6)N78)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O |
SMILES
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CACTVS |
3.385 |
OC(=O)CCC1=C(CC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C8CCC(O)=O)CC(O)=O)c(CC(O)=O)c7CCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1=C2C(=C(C3=[N]2[Fe]45n6c1c(c(c6C=C7[N]4=C(C=C8N5C(=C3)C(=C8CCC(=O)O)CC(=O)O)C(=C7CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)CCC1=C(CC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C8CCC(O)=O)CC(O)=O)c(CC(O)=O)c7CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1=C2C(=C(C3=[N]2[Fe]45n6c1c(c(c6C=C7[N]4=C(C=C8N5C(=C3)C(=C8CCC(=O)O)CC(=O)O)C(=C7CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O |
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IUPAC InChI | InChI=1S/C40H38N4O16.Fe/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29;/h13-16H,1-12H2,(H10,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; |
IUPAC InChI key | UABKTZYUFZQVBH-RGGAHWMASA-L |
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wwPDB Information |
Atom count
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97 (61 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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2014-04-17
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Last modified at
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2014-07-25
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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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