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- ChemComp-OAN: O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE -

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Basic information

EntryDatabase: PDB chemical components / ID: OAN
NameName: O-(2-acetamido-2-deoxy D-glucopyranosylidene) amino-N-phenylcarbamate
Synonyms: PUGNAc
Commentinhibitor*YM

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Chemical information

Composition
Formula: C15H19N3O7 / Number of atoms: 44 / Formula weight: 353.327 / Formal charge: 0
Others

2cbj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OAN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2CBJ
History
Create componentJan 5, 2006
Modify descriptorJun 4, 2011
Modify synonymsAug 15, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O

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InChI

InChI 1.03InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1

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InChIKey

InChI 1.03PBLNJFVQMUMOJY-JXZOILRNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)
OpenEye OEToolkits 1.7.2[(Z)-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate

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