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- ChemComp-CCH: [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18... -

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Basic information

EntryDatabase: PDB chemical components / ID: CCH
NameName: [7-ethenyl-12-formyl-3,8,13,17-tertramethyl-21H,23H-porphine-2,18-dipropanoato(2)-N21,N22,N23,N24]iron
Synonyms: CLOROCRUORO HEM

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Chemical information

Composition
Formula: C33H30FeN4O5 / Number of atoms: 73 / Formula weight: 618.46 / Formal charge: 0
Others

1bep

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CCH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BEP / Ambiguous flag: Yes
History
Modify synonymsMar 1, 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 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=O)C)CCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=O)C)CCC(=O)O)C

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InChI

InChI 1.06InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-;

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InChIKey

InChI 1.06DQEQQOZHKXGGJW-HLHPXMICSA-L

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PDB entries

Showing all 1 items

PDB-1bep:
EFFECT OF UNNATURAL HEME SUBSTITUTION ON KINETICS OF ELECTRON TRANSFER IN CYTOCHROME C PEROXIDASE

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