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- ChemComp-9L8: (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-n... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9L8
NameName: (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol

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Chemical information

Composition
Formula: C18H20N4O4 / Number of atoms: 46 / Formula weight: 356.376 / Formal charge: 0
Others

5o56

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9L8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O56
History
Create componentJun 1, 2017
Initial releaseSep 27, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]nc(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C(C(O4)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]nc(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)c3nc([nH]n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C18H20N4O4/c19-13-15(25)14(24)12(8-23)26-16(13)18-20-17(21-22-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-16,23-25H,8,19H2,(H,20,21,22)/t12-,13-,14-,15-,16-/m1/s1

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InChIKey

InChI 1.03IMNCDLXOKIGZHY-OXGONZEZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol

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PDB entries

Showing all 1 items

PDB-5o56:
Glycogen Phosphorylase b in complex with 29b

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