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- ChemComp-B1H: (1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: B1H
NameName: (1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-triazol-5-yl)-D-glucitol
Synonyms: [4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]phenyl

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Chemical information

Composition
Formula: C14H17N4O7 / Number of atoms: 42 / Formula weight: 353.307 / Formal charge: 1
Others

5ox0

Type: D-saccharide / PDB classification: ATOMS / Three letter code: B1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OX0
History
Create componentSep 5, 2017
Initial releaseFeb 28, 2018
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
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

CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(cc3)[N+](O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)[N+](=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]nc(n2)c3ccc(cc3)[N+](O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[N+](=O)O

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InChI

InChI 1.03InChI=1S/C14H17N4O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-15-13(16-17-14)6-1-3-7(4-2-6)18(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,15,16,17)/q+1/t8-,9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03UCUAXDZFQJPZOC-RMPHRYRLSA-N

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PDB entries

Showing all 1 items

PDB-5ox0:
Glycogen Phosphorylase in complex with CK898

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