B76
[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Created: | 2007-01-31 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 50 |
Chiral Atom Count | 0 |
Bond Count | 52 |
Aromatic Bond Count | 20 |
Chemical Component Summary | |
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Name | [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) |
Systematic Name (OpenEye OEToolkits) | [1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphono-ethyl]phosphonic acid |
Formula | C20 H20 O8 P2 |
Molecular Weight | 450.316 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)c3)P(=O)(O)O |
SMILES | CACTVS | 3.341 | OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O |
Canonical SMILES | CACTVS | 3.341 | OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) |
InChIKey | InChI | 1.03 | NWIARQRYIRVYCM-UHFFFAOYSA-N |
Drug Info: DrugBank
DrugBank ID | DB07426 |
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Name | [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) |
Groups | experimental |
Synonyms | [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) |
Drug Targets
Name | Target Sequence | Pharmacological Action | Actions |
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Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) | MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSV... | 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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Pharos | CHEMBL260880 |
PubChem | 16122556 |
ChEMBL | CHEMBL260880 |