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- ChemComp-HIF: FE(III)-(4-MESOPORPHYRINONE) -

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Basic information

EntryDatabase: PDB chemical components / ID: HIF
NameName: fe(iii)-(4-mesoporphyrinone)
Synonyms: FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)

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Chemical information

Composition
Formula: C34H36FeN4O5 / Number of atoms: 80 / Formula weight: 636.518 / Formal charge: 0
Others

1kok

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HIF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1KOK / Ambiguous flag: Yes
History
Modify synonymsJun 11, 2020
Modify synonymsMar 13, 2021
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 3.385CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C]6(C)CC)C(=C3C)CCC(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c2n3c1C=C4C(C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C

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SMILES CANONICAL

CACTVS 3.385CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=O)[C@@]6(C)CC)C(=C3C)CCC(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c2n3c1C=C4[C@](C(=O)C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)(C)CC)C

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InChI

InChI 1.06InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+2/p-2/t34-;/m0./s1

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InChIKey

InChI 1.06SHNLHGIXEIAKPY-GXUZKUJRSA-L

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PDB entries

Showing all 1 items

PDB-1kok:
Crystal Structure of Mesopone Cytochrome c Peroxidase (MpCcP)

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