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- ChemComp-I22: D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: I22
NameName: D-altro-hept-2-ulose 7-phosphate
Synonyms: 7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE; SEDOHEPTULOSE 7-PHOSPHATE

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Chemical information

Composition
Formula: C7H15O10P / Number of atoms: 33 / Formula weight: 290.162 / Formal charge: 0
Others

2i22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I22 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2I22
History
Create componentSep 11, 2006
Modify descriptorJun 4, 2011
Modify component atom idJun 4, 2011
Modify leaving atom flagSep 6, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=P(OCC(O)C(O)C(O)C(O)C(=O)CO)(O)O
CACTVS 3.370OCC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1

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InChIKey

InChI 1.03JDTUMPKOJBQPKX-GBNDHIKLSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-O-phosphono-D-altro-hept-2-ulose
OpenEye OEToolkits 1.7.2[(2R,3R,4R,5S)-2,3,4,5,7-pentakis(oxidanyl)-6-oxidanylidene-heptyl] dihydrogen phosphate

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PDB entries

Showing all 7 items

2i22

3s1x

3tkf

3tno

5hje

5ltz

5lu6

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