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- ChemComp-18D: 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ul... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18D
NameName: 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
Synonyms: 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulosonic acid;

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Chemical information

Composition
Formula: C12H21NO9 / Number of atoms: 43 / Formula weight: 323.296 / Formal charge: 0
Others

2wgt

SIA

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: 18D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WGT / Parent comp.: SIA
History
Create componentApr 27, 2009
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 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 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CC)C(O)C1
CACTVS 3.352CCC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.6.1CCC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.352CCC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 1.6.1CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H21NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h5-6,8-10,14-16,18,21H,2-4H2,1H3,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12+/m0/s1

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InChIKey

InChI 1.03QZBCMZXFDLYCRV-BLMTXZDNSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.6.1(2R,4S,5R,6R)-2,4-dihydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-2wgt:
Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N-propaonyl-3,5-dideoxy-D- glycero-a-D-galacto-2-nonulopyranosylonic acid

PDB-4k6v:
Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0407

PDB-4k6w:
Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0408

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