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- ChemComp-PH5: benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-n... -

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Basic information

EntryDatabase: PDB chemical components / ID: PH5
NameName: benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: 2-PHENYL-PROP5AC; benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; benzyl

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Chemical information

Composition
Formula: C19H27NO9 / Number of atoms: 56 / Formula weight: 413.419 / Formal charge: 0
Others

2bve

SIA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: PH5 / Model coordinates PDB-ID: 2BVE / Parent comp.: SIA
History
Create componentJun 27, 2005
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 / PubChem / 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 10.04O=C(O)C2(OCc1ccccc1)OC(C(O)C(O)CO)C(NC(=O)CC)C(O)C2
CACTVS 3.341CCC(=O)N[CH]1[CH](O)C[C](OCc2ccccc2)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CCC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.341CCC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccccc2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C19H27NO9/c1-2-14(24)20-15-12(22)8-19(18(26)27,28-10-11-6-4-3-5-7-11)29-17(15)16(25)13(23)9-21/h3-7,12-13,15-17,21-23,25H,2,8-10H2,1H3,(H,20,24)(H,26,27)/t12-,13+,15+,16+,17+,19+/m0/s1

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InChIKey

InChI 1.03XDURJXFZCXMSHL-YZKZVDITSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzyl 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0(2R,4S,5R,6R)-4-hydroxy-2-phenylmethoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2bve:
Structure of the N-terminal of Sialoadhesin in complex with 2-Phenyl- Prop5Ac

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