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- ChemComp-VMP: N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: VMP
NameName: N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide

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Chemical information

Composition
Formula: C18H20N2O7 / Number of atoms: 47 / Formula weight: 376.361 / Formal charge: 0
Others

3zct

Type: non-polymer / PDB classification: HETAIN / Three letter code: VMP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZCT
History
Create componentNov 21, 2012
Initial releaseDec 11, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2cc3
CACTVS 3.385OC[CH]1O[CH](NC(=O)NC(=O)c2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)17(27-12)20-18(26)19-16(25)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,17,21-24H,8H2,(H2,19,20,25,26)/t12-,13-,14+,15-,17-/m1/s1

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InChIKey

InChI 1.03CWTXJPICSREUOK-OWVAZHOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(naphthalen-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.9.2N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3zct:
Rabbit muscle glycogen phosphorylase b in complex with N-(2-naphthoyl) -N-beta-D-glucopyranosyl urea determined at 2.0 A resolution

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