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- ChemComp-HNN: PORPHYCENE CONTAINING MN -

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Basic information

EntryDatabase: PDB chemical components / ID: HNN
NameName: porphycene containing mn

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Chemical information

Composition
Formula: C34H36MnN4O4 / Number of atoms: 79 / Formula weight: 619.612 / Formal charge: 2
Others

3wi8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HNN / Ideal coordinates details: not provided / Model coordinates PDB-ID: 3WI8
History
Create componentSep 27, 2013
Initial releaseMar 26, 2014
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

ACDLabs 12.01O=C(O)CCC=7C1=C3C(=C(C=2C=Cc6c(c(c5C8=[N+]4C(=CC=C(N1[Mn]4([N+]=23)n56)C=7C)C(=C8C)CC)C)CC)C)CCC(=O)O
CACTVS 3.385CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6[N]7C(=CC=C8C(=C(C)C2=[N+]8[Mn]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C

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SMILES CANONICAL

CACTVS 3.385CCc1c(C)c2n3c1C=CC4=[N@+]5C(=C6[N@]7C(=CC=C8C(=C(C)C2=[N@+]8[Mn@@]357)CC)C(=C6CCC(O)=O)C)C(=C4C)CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Mn@@]47n2c1ccc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CC)C

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InChI

InChI 1.03InChI=1S/C34H38N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;

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InChIKey

InChI 1.03YIZMGGNKFAWJJG-BWTHIWHLSA-L

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PDB entries

Showing all 5 items

PDB-3wi8:
Crystal structure of horse heart myoglobin reconstituted with manganese porphycene

PDB-5yl3:
Crystal structure of horse heart myoglobin reconstituted with manganese porphycene in resting state at pH 8.5

PDB-8kfh:
Crystal structure of sperm whale myoglobin reconstituted with manganese porphycene

PDB-8kfi:
Crystal structure of sperm whale myoglobin (F43A/H64I mutant) reconstituted with manganese porphycene

PDB-8kfj:
Crystal structure of sperm whale myoglobin (F46L/H64A mutant) reconstituted with manganese porphycene

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