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DDH : Summary
Code
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DDH
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One-letter code
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X
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Molecule name
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[7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON
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Synonyms
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DIACETYLDEUTEROHEME
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Systematic names
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Not Assigned
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Formula
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C34 H32 Fe N4 O6
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Formal charge
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0
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Molecular weight
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648.486 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=O)c1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1C(=O)C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)c1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2n3c(c1C(=O)C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O)C |
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IUPAC InChI | InChI=1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; |
IUPAC InChI key | OWIWZAJUMZLTLI-IDTMDVKXSA-L |
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wwPDB Information |
Atom count
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77 (45 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2023-09-23
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Status
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Released
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Obsoleted
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Not Assigned
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