PRD_900039
trehalose-6-phosphate
Created: | 2020-05-08 |
Last modified: | 2020-07-29 |
PRD_900039 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 5K44.
Find Related PDB Entries |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 50 |
Chiral Atom Count | 10 |
Bond Count | 51 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | trehalose-6-phosphate |
Systematic Name (OpenEye OEToolkits) | [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl ]methyl dihydrogen phosphate |
Formula | C12 H23 O14 P |
Molecular Weight | 422.276 |
Type | SACCHARIDE |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O |
Canonical SMILES | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,2 1,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 |
InChIKey | InChI | 1.03 | LABSPYBHMPDTEL-LIZSDCNHSA-N |
Drug Info: DrugBank
DrugBank ID | DB02430 |
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Name | Trehalose-6-Phosphate |
Groups | experimental |
Synonyms | Trehalose-6-Phosphate |
Categories |
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CAS number | 4484-88-2 |
Drug Targets
Name | Target Sequence | Pharmacological Action | Actions |
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HTH-type transcriptional regulator TreR | MQNRLTIKDIARLSGVGKSTVSRVLNNESGVSQLTRERVEAVMNQHGFSP... | 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 | 122336 |
ChEBI | CHEBI:18283 |