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- ChemComp-VER: IRON-OCTAETHYLPORPHYRIN -

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Basic information

EntryDatabase: PDB chemical components / ID: VER
NameName: iron-octaethylporphyrin / Synonyms: VERDOHEME

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Chemical information

Composition
Formula: C30H27FeN4O3 / Number of atoms: 65 / Formula weight: 547.405 / Formal charge: 1
Others

1twn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TWN / Ambiguous flag: Yes
History
Modify synonymsJun 11, 2020
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1=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
OpenEye OEToolkits 2.0.7Cc1c2n3c(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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SMILES CANONICAL

CACTVS 3.385CC1=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
OpenEye OEToolkits 2.0.7Cc1c2n3c(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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InChI

InChI 1.06InChI=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-;

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InChIKey

InChI 1.06TXPACERVXXBEPS-DWJCAOJKSA-M

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PDB entries

Showing all 2 items

PDB-1twn:
Crystal structures of ferrous and ferrous-NO forms of verdoheme in a complex with human heme oxygenase-1: catalytic implications for heme cleavage

PDB-1twr:
Crystal structures of ferrous and ferrous-NO forms of verdoheme in a complex with human heme oxygenase-1: catalytic implications for heme cleavage

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