2FH
2-PHENYLHEME
| Created: | 2004-02-11 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 2 |
| Atom Count | 85 |
| Chiral Atom Count | 1 |
| Bond Count | 93 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | 2-PHENYLHEME |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C40 H36 Fe N4 O4 |
| Molecular Weight | 692.583 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC=1C=8[N+]4=C(C=1C)C=C5C(=C(\C=C)C6=CC9=[N+]3C(=Cc2c(c(c(n2[Fe]34N56)C=8c7ccccc7)CCC(=O)O)C)C(\C=C)=C9C)C |
| SMILES | CACTVS | 3.341 | Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)c(c8[n+]7c(c6)C(=C8CCC(=O)O)C)c9ccccc9)C)C=C)C(=C3C=C)C |
| Canonical SMILES | CACTVS | 3.341 | Cc1c(CCC(O)=O)c2n3c1C=C4C(=C(C)C5=[N+]4[Fe@@]36N7C(=CC8=[N+]6C(=C2c9ccccc9)C(=C8C)CCC(O)=O)C(=C(C=C)C7=C5)C)C=C |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)c(c8[n+]7c(c6)C(=C8CCC(=O)O)C)c9ccccc9)C)C=C)C(=C3C=C)C |
| InChI | InChI | 1.03 | InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-; |
| InChIKey | InChI | 1.03 | RHCCVTLDOSIQDM-NULOGZTHSA-L |
Drug Info: DrugBank
DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
| DrugBank ID | DB03906 |
|---|---|
| Name | 2-Phenylheme |
| Groups | experimental |
| Synonyms | 2-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 | inhibitor |
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
