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- ChemComp-HEG: PROTOPORPHYRIN IX CONTAINING MG -

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Basic information

EntryDatabase: PDB chemical components / ID: HEG
NameName: protoporphyrin ix containing mg

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Chemical information

Composition
Formula: C34H32MgN4O4 / Number of atoms: 75 / Formula weight: 584.947 / Formal charge: 2
Others

1qsi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HEG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1QSI / Ambiguous flag: Yes
History
Create componentJul 8, 1999
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 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O
OpenEye OEToolkits 2.0.7Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C

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SMILES CANONICAL

CACTVS 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N@@+]3[Mg]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O
OpenEye OEToolkits 2.0.7Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C

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InChI

InChI 1.06InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

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InChIKey

InChI 1.06WRTULUUAJAPTAR-RGGAHWMASA-L

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PDB entries

Showing all 2 items

PDB-1qsh:
MAGNESIUM(II)-AND ZINC(II)-PROTOPORPHYRIN IX'S STABILIZE THE LOWEST OXYGEN AFFINITY STATE OF HUMAN HEMOGLOBIN EVEN MORE STRONGLY THAN DEOXYHEME

PDB-1qsi:
MAGNESIUM(II)-AND ZINC(II)-PROTOPORPHYRIN IX'S STABILIZE THE LOWEST OXYGEN AFFINITY STATE OF HUMAN HEMOGLOBIN EVEN MORE STRONGLY THAN DEOXYHEME

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