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- ChemComp-B0Z: (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(triflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: B0Z
NameName: (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

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Chemical information

Composition
Formula: C15H16F3N3O5 / Number of atoms: 42 / Formula weight: 375.3 / Formal charge: 0
Others

5owz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B0Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OWZ
History
Create componentSep 5, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H16F3N3O5/c16-15(17,18)7-3-1-6(2-4-7)13-19-14(21-20-13)12-11(25)10(24)9(23)8(5-22)26-12/h1-4,8-12,22-25H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03DRGPMAPBLAZFLD-RMPHRYRLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-5owz:
Glycogen Phosphorylase in complex with KS172

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