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- ChemComp-HEO: HEME O -

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Basic information

EntryDatabase: PDB chemical components / ID: HEO
NameName: heme O

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Chemical information

Composition
Formula: C49H58FeN4O5 / Number of atoms: 117 / Formula weight: 838.854 / Formal charge: 2
Others

1fft

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HEO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FFT
History
Create componentSep 28, 2000
Modify descriptorJun 4, 2011
Other modificationJun 4, 2011
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 12.01[Fe]321N4C5=CC8=[N+]1C(=Cc7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=C6C(O)CC\C=C(/CC\C=C(\CC\C=C(\C)C)C)C)C)c(c7\C=C)C)C(=C8CCC(=O)O)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=[N+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C
OpenEye OEToolkits 2.0.7Cc1c2cc3[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(CCC=C(C)CCC=C(C)CCC=C(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=[N@@+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N@@+]6[Fe@]35[N@]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)C)c(C=C)c4C
OpenEye OEToolkits 2.0.7Cc1c2cc3[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@H](CC/C=C(/C)\CCC=C(C)CCC=C(C)C)O

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InChI

InChI 1.03InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+4/p-2/b29-16+,30-18-,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1

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InChIKey

InChI 1.03FRKORVCRVCLRBA-BZKSIRDQSA-L

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