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- ChemComp-B0W: 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: B0W
NameName: 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid

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Chemical information

Composition
Formula: C15H17N3O7 / Number of atoms: 42 / Formula weight: 351.311 / Formal charge: 0
Others

5owy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B0W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OWY
History
Create componentSep 5, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

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

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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(O)=O
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(=O)O

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InChI

InChI 1.03InChI=1S/C15H17N3O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-16-13(17-18-14)6-1-3-7(4-2-6)15(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03UYSDRGPJXJKBOO-RMPHRYRLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5owy:
Glycogen Phosphorylase in complex with KS252

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