BRS
2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
Created: | 2001-12-07 |
Last modified: | 2020-06-05 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 33 |
Chiral Atom Count | 1 |
Bond Count | 34 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL |
Synonyms | DNP-19 |
Systematic Name (OpenEye OEToolkits) | 2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol |
Formula | C14 H11 Cl N2 O5 |
Molecular Weight | 322.701 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C |
SMILES | CACTVS | 3.341 | C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-] |
Canonical SMILES | CACTVS | 3.341 | C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-] |
InChI | InChI | 1.03 | InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1 |
InChIKey | InChI | 1.03 | MOZUMFSUQQHSCO-MRVPVSSYSA-N |
Drug Info: DrugBank
DrugBank ID | DB07490 |
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Name | 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL |
Groups | experimental |
Synonyms | 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL |
Drug Targets
Name | Target Sequence | Pharmacological Action | Actions |
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Fumarate reductase flavoprotein subunit | MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAE... | unknown | |
Fumarate reductase iron-sulfur subunit | MAEMKNLKIEVVRYNPEVDTAPHSAFYEVPYDATTSLLDALGYIKDNLAP... | unknown | |
Fumarate reductase subunit C | MTTKRKPYVRPMTSTWWKKLPFYRFYMLREGTAVPAVWFSIELIFGLFAL... | unknown | |
Fumarate reductase subunit D | MINPNPKRSDEPVFWGLFGAGGMWSAIIAPVMILLVGILLPLGLFPGDAL... | 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
Related Resource References
Resource Name | Reference |
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PubChem | 446716 |