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- ChemComp-NXD: methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-g... -

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Basic information

EntryDatabase: PDB chemical components / ID: NXD
NameName: methyl 5-acetamido-9-{[amino(oxo)acetyl]amino}-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms: METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5,9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDONIC ACID;

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Chemical information

Composition
Formula: C14H23N3O10 / Number of atoms: 50 / Formula weight: 393.347 / Formal charge: 0
Others

2g5r

Type: D-saccharide / PDB classification: ATOMS / Three letter code: NXD / Model coordinates PDB-ID: 2G5R
History
Create componentFeb 28, 2006
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 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 / ChEMBL / 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(N)C(=O)NCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C
CACTVS 3.341CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CNC(=O)C(N)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CNC(=O)C(=O)N)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)C(N)=O)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)C(=O)N)O)O)(C(=O)O)OC)O

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InChI

InChI 1.03InChI=1S/C14H23N3O10/c1-5(18)17-8-6(19)3-14(26-2,13(24)25)27-10(8)9(21)7(20)4-16-12(23)11(15)22/h6-10,19-21H,3-4H2,1-2H3,(H2,15,22)(H,16,23)(H,17,18)(H,24,25)/t6-,7+,8+,9+,10+,14+/m0/s1

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InChIKey

InChI 1.03KJWFCLCEUZUZFP-BYBVIHBISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2g5r:
Crystal structure of Siglec-7 in complex with methyl-9-(aminooxalyl-amino)-9-deoxyNeu5Ac (oxamido-Neu5Ac)

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