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- ChemComp-O1G: 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: O1G
NameName: 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco
Synonyms: 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco

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Chemical information

Composition
Formula: C14H22N2O13P2 / Number of atoms: 53 / Formula weight: 488.278 / Formal charge: 0
Others

4k2m

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: O1G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K2M
History
Create componentApr 10, 2013
Modify formulaApr 10, 2013
Initial releaseOct 16, 2013
Other modificationJul 3, 2020
Modify nameJul 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 / 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(O)(O)OCc1cnc(c(O)c1/C=N/C2C(O)C(OC(O)C2O)COP(=O)(O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2[CH](O)[CH](O)O[CH](CO[P](O)(O)=O)[CH]2O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)O)COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@H]2O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O)COP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C14H22N2O13P2/c1-6-11(17)8(7(2-15-6)4-27-30(21,22)23)3-16-10-12(18)9(5-28-31(24,25)26)29-14(20)13(10)19/h2-3,9-10,12-14,17-20H,4-5H2,1H3,(H2,21,22,23)(H2,24,25,26)/b16-3+/t9-,10+,12-,13-,14+/m1/s1

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InChIKey

InChI 1.03QZSIYKBKRPMGJB-ZKLPQXMUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco
OpenEye OEToolkits 1.7.6[(2R,3S,4S,5R,6S)-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,5,6-tris(oxidanyl)

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PDB entries

Showing all 2 items

PDB-4k2m:
Crystal structure of ntda from bacillus subtilis in complex with the plp external aldimine adduct with kanosamine-6-phosphate

PDB-7kz5:
Crystal structure of KabA from Bacillus cereus UW85 in complex with the plp external aldimine adduct with kanosamine-6-phosphate

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