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- ChemComp-MHM: [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPORPA... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MHM
Status

HEM

Status: Obsoleted / Replaced by: HEM
NameName: [7,12-diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-diporpanoto-(2)-N21,N22,N23,N24,]iron
Synonyms: MESOHEME

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Chemical information

Composition
Formula: C34H32FeN4O4 / Number of atoms: 75 / Formula weight: 616.487 / Formal charge: 2
Others

1bek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MHM / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1BEK
History
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 10.04O=C(O)CCC=1C7=[N+]4C(C=1C)=Cc5c(\C=C)c(c6C=C8[N+]3=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8\C=C)C)C
CACTVS 3.341CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]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 3.341CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe@]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]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 1.02bInChI=1/C34H34N4O4.Fe/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-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H30FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3/p+2/fC34H32FeN4O4/h40,42H/q+2

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InChIKey

InChI 1.02bYHLKGEDAGPGZPN-SGPGKBQZDG

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PDB entries

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