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- ChemComp-OOW: {[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosp... -

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Basic information

EntryDatabase: PDB chemical components / ID: OOW
NameName: {[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid

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Chemical information

Composition
Formula: C10H19NO13P2 / Number of atoms: 45 / Formula weight: 423.204 / Formal charge: 0
Others

6y54

Type: non-polymer / PDB classification: HETAIN / Three letter code: OOW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y54
History
Create componentMar 25, 2020
Initial releaseOct 7, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385CC(=O)N[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH](O)[CH]1OC(C)=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@H](O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1OC(C)=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C

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InChI

InChI 1.03InChI=1S/C10H19NO13P2/c1-4(12)11-7-9(22-5(2)13)8(14)6(3-21-25(15,16)17)23-10(7)24-26(18,19)20/h6-10,14H,3H2,1-2H3,(H,11,12)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1

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InChIKey

InChI 1.03WZRFFNAOXAJBLK-JDDHQFAOSA-N

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PDB entries

Showing all 1 items

PDB-6y54:
Crystal structure of a Neisseria meningitidis serogroup A capsular oligosaccharide bound to a functional Fab

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