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VER : Summary
Code
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VER
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One-letter code
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X
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Molecule name
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IRON-OCTAETHYLPORPHYRIN
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Systematic names
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Not Assigned
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Formula
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C30 H27 Fe N4 O3
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Formal charge
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1
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Molecular weight
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547.405 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1=CC2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C |
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IUPAC InChI | InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+2/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-; |
IUPAC InChI key | TXPACERVXXBEPS-DWJCAOJKSA-M |
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wwPDB Information |
Atom count
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65 (38 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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2004-07-28
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Last modified at
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2023-09-23
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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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