1FH

12-PHENYLHEME

Created:	2004-05-06
Last modified:	2023-09-23

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1 entries where 1FH is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	87
Chiral Atom Count	3
Bond Count	95
Aromatic Bond Count	11

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Chemical Component Summary
Name	12-PHENYLHEME
Formula	C₄₀ H₃₈ Fe N₄ O₄
Molecular Weight	694.599
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C(C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9ccccc9)C)CCC(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1[C@H](C=C)C2=Cc3n4[Fe++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe+2]36[N]7=C(C(C(C7=C2)C=C)C)C(=C8N6C(=C5)C(=C8C=C)C)c9ccccc9)C)CCC(=O)O
InChI	InChI	1.06	InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2
InChIKey	InChI	1.06	QYZKGXFDXHPSJI-UHFFFAOYSA-L

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02468
Name	12-Phenylheme
Groups	experimental
Synonyms	12-Phenylheme

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Heme oxygenase 1	MERPQPDSMPQDLSEALKEATKEVHTQAENAEFMRNFQKGQVTRDGFKLV...	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