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- ChemComp-76R: [3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76R
NameName: [3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese
Synonyms: Manganese-Coproporphyrin III

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Chemical information

Composition
Formula: C36H36MnN4O8 / Number of atoms: 85 / Formula weight: 707.631 / Formal charge: 0
Others

5t2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T2K
History
Create componentSep 7, 2016
Initial releaseJan 18, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC(=O)CCC1=C(C)C=3N2=C1C=C8N7[Mn]25n4c(C=3)c(CCC(O)=O)c(C)c4C=C6N5=C(C(=C6CCC(=O)O)C)C=C7C(=C8CCC(O)=O)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CCC(=O)O)C)CCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Mn][N@@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mn]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CCC(=O)O)C)CCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C36H38N4O8.Mn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

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InChIKey

InChI 1.03OOLOFMBJOQKFOW-RGGAHWMASA-L

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PDB entries

Showing all 1 items

PDB-5t2k:
Geobacillus stearothermophilus HemQ with Manganese-Coproporphyrin III

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