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- ChemComp-GYG: (1R)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-s... -

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Basic information

EntryDatabase: PDB chemical components / ID: GYG
NameName: (1R)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
Synonyms: (1R)-4-(acetylamino)-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol

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Chemical information

Composition
Formula: C11H22N4O8S / Number of atoms: 46 / Formula weight: 370.379 / Formal charge: 0
Others

6br5

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GYG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BR5
History
Create componentNov 30, 2017
Initial releaseMar 7, 2018
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 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

ACDLabs 12.01C1(CC(C(C(C(C(O)CO)O)O1)NC(C)=O)NC(\N)=N)S(=O)(=O)O
CACTVS 3.385CC(=O)N[CH]1[CH](C[CH](O[CH]1[CH](O)[CH](O)CO)[S](O)(=O)=O)NC(N)=N
OpenEye OEToolkits 2.0.6CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)(=O)O)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O)NC(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\N[C@H]1C[C@H](O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C11H22N4O8S/c1-4(17)14-8-5(15-11(12)13)2-7(24(20,21)22)23-10(8)9(19)6(18)3-16/h5-10,16,18-19H,2-3H2,1H3,(H,14,17)(H4,12,13,15)(H,20,21,22)/t5-,6+,7+,8+,9+,10+/m0/s1

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InChIKey

InChI 1.03SMAXKAOIZYKFEF-IHICSVBISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-4-(acetylamino)-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
OpenEye OEToolkits 2.0.6(2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-carbamimidamido-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-sulfonic

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PDB entries

Showing all 1 items

PDB-6br5:
N2 neuraminidase in complex with a novel antiviral compound

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