DHE

HEME D

Created:	1999-07-08
Last modified:	2023-09-23

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26 entries where DHE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	81
Chiral Atom Count	3
Bond Count	88
Aromatic Bond Count	5

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Chemical Component Summary
Name	HEME D
Formula	C₃₄ H₃₂ Fe N₄ O₁₀
Molecular Weight	712.484
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C6=O)[C](C)(CC(O)=O)C5=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C(=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O
Canonical SMILES	CACTVS	3.385	CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)=O)C6=O)[C@@](C)(CC(O)=O)C5=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C(=O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O
InChI	InChI	1.06	InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/t33-,34-;/m1./s1
InChIKey	InChI	1.06	XLQCGNUTSJTZNF-YDXXJHAFSA-L

Drug Info: DrugBank

DrugBank ID	DB03469
Name	Heme D
Groups	experimental
Synonyms	Heme D
Categories	Biological Factors Heterocyclic Compounds, Fused-Ring Metalloporphyrins Pigments, Biological Porphyrins

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitrite reductase	MPFGKPLVGTLLASLTLLGLATAHAKDDMKAAEQYQGAASAVDPAHVVRT...	unknown
Nitrite reductase	MRQRTPFARPGLLASAALALVLGPLAASAQEQVAPPKDPAAALEDHKTRT...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682