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- ChemComp-9KJ: {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9KJ
NameName: {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
Synonyms: {[(2R,3R,4R,5R)-3-(alpha-D-glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid;

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Chemical information

Composition
Formula: C13H26NO12P / Number of atoms: 53 / Formula weight: 419.319 / Formal charge: 0
Others

5vt4

GLC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 9KJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VT4 / Parent comp.: GLC
History
Create componentMay 17, 2017
Initial releaseJun 7, 2017
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01C(C2C(OC1C(O)C(C(C(CO)O1)O)O)C(C(N2CP(=O)(O)O)CO)O)O
CACTVS 3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)N(C[P](O)(O)=O)[CH]2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C(C1C(C(C(N1CP(=O)(O)O)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(C[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H](N1CP(=O)(O)O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C13H26NO12P/c15-1-5-8(18)12(6(2-16)14(5)4-27(22,23)24)26-13-11(21)10(20)9(19)7(3-17)25-13/h5-13,15-21H,1-4H2,(H2,22,23,24)/t5-,6-,7-,8-,9-,10+,11-,12-,13-/m1/s1

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InChIKey

InChI 1.03QVTCDBMCRXGRKE-DFIZWEOJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
OpenEye OEToolkits 2.0.6[(2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxida

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PDB entries

Showing all 1 items

PDB-5vt4:
Sco GlgEI-V279S in complex with a pyrolidene-based methyl-phosphonate compound

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