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- ChemComp-HEV: 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERR... -

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Basic information

EntryDatabase: PDB chemical components / ID: HEV
NameName: 5,8-dimethyl-1,2,3,4-tetravinylporphine-6,7-dipropionic acid ferrous complex
Synonyms: 1,3-DEDIMETHYL-1,3-DIVINYL HEME

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Chemical information

Composition
Formula: C36H32FeN4O4 / Number of atoms: 77 / Formula weight: 640.509 / Formal charge: 0
Others

1erx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ERX / 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=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C=C)c3C=C)C(=C6C=C)C=C)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7CC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8C)CCC(=O)O)C(=C(C7=C5)C=C)C=C)C=C)C=C)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C=C)c3C=C)C(=C6C=C)C=C)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7CC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8C)CCC(=O)O)C(=C(C7=C5)C=C)C=C)C=C)C=C)CCC(=O)O

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InChI

InChI 1.06InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+2/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;

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InChIKey

InChI 1.06KPGBVOKZHGYTDW-ZSQORRHCSA-L

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PDB entries

Showing all 3 items

PDB-1eqd:
CRYSTAL STRUCTURE OF NITROPHORIN 4 COMPLEXED WITH CN

PDB-1erx:
CRYSTAL STRUCTURE OF NITROPHORIN 4 COMPLEXED WITH NO

PDB-1ml7:
Crystal structure of nitrophorin 4 complexed with 4-iodopyrazole

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