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- ChemComp-LEC: 4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: LEC
NameName: 4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
Synonyms: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]ethanamide; 4-nitrophenyl

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Chemical information

Composition
Formula: C14H18N2O8 / Number of atoms: 42 / Formula weight: 342.301 / Formal charge: 0
Others

3f64

NAG

Type: D-saccharide / PDB classification: ATOMS / Three letter code: LEC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F64 / Parent comp.: NAG
History
Create componentNov 7, 2008
Modify aromatic flagJun 4, 2011
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 / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / Metabolights / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1NC(=O)C)CO)cc2
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O

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InChI

InChI 1.03InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1

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InChIKey

InChI 1.03OMRLTNCLYHKQCK-DHGKCCLASA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]ethanamide

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PDB entries

Showing all 3 items

PDB-3f64:
F17a-G lectin domain with bound GlcNAc(beta1-O)paranitrophenyl ligand

PDB-3lm1:
Crystal Structure Analysis of Maclura pomifera agglutinin complex with p-nitrophenyl-GalNAc

PDB-5ggn:
Crystal structure of N-terminal domain of human protein O-mannose beta-1,2-N-acetylglucosaminyltransferase in complex with GlcNAc-beta-pNP

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