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- ChemComp-BND: methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-gly... -

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Basic information

EntryDatabase: PDB chemical components / ID: BND
NameName: methyl 5-acetamido-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC; methyl

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Chemical information

Composition
Formula: C19H26N2O9 / Number of atoms: 56 / Formula weight: 426.418 / Formal charge: 0
Others

1od9

Type: D-saccharide / PDB classification: ATOMS / Three letter code: BND / Model coordinates PDB-ID: 1OD9
History
Create componentFeb 14, 2003
Modify descriptorJun 4, 2011
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 / 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(c1ccccc1)NCC(O)C(O)C2OC(OC)(C(=O)O)CC(O)C2NC(=O)C
CACTVS 3.341CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CNC(=O)c2ccccc2)O)O)(C(=O)O)OC)O

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SMILES CANONICAL

CACTVS 3.341CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CNC(=O)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccccc2)O)O)(C(=O)O)OC)O

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InChI

InChI 1.03InChI=1S/C19H26N2O9/c1-10(22)21-14-12(23)8-19(29-2,18(27)28)30-16(14)15(25)13(24)9-20-17(26)11-6-4-3-5-7-11/h3-7,12-16,23-25H,8-9H2,1-2H3,(H,20,26)(H,21,22)(H,27,28)/t12-,13+,14+,15+,16+,19+/m0/s1

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InChIKey

InChI 1.03ULZLCALWUIQOMB-YRIWUQCMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 5-(acetylamino)-3,5,9-trideoxy-9-[(phenylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
OpenEye OEToolkits 1.5.0(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxy-propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1od9:
N-terminal of Sialoadhesin in complex with Me-a-9-N-benzoyl-amino-9-deoxy-Neu5Ac (BENZ compound)

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