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- ChemComp-HTP: 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRI... -

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Basic information

EntryDatabase: PDB chemical components / ID: HTP
NameName: 4,5,6-trihydroxy-7-hydroxymethyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-A]pyridin-8-ylium

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Chemical information

Composition
Formula: C7H12N3O4 / Number of atoms: 26 / Formula weight: 202.188 / Formal charge: 1
Others

1axr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HTP / Model coordinates PDB-ID: 1AXR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04OC2c1cnn[n+]1C(C(O)C2O)CO
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)c2cn[nH][n+]12
OpenEye OEToolkits 1.5.0c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]12
OpenEye OEToolkits 1.5.0c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

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InChI

InChI 1.03InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1

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InChIKey

InChI 1.03QTNWFPNNMUCBLD-XZBKPIIZSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4S,5S,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium
OpenEye OEToolkits 1.5.0(4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[5,1-f]pyridin-8-ium-4,5,6-triol

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PDB entries

Showing all 1 items

PDB-1axr:
COOPERATIVITY BETWEEN HYDROGEN-BONDING AND CHARGE-DIPOLE INTERACTIONS IN THE INHIBITION OF BETA-GLYCOSIDASES BY AZOLOPYRIDINES: EVIDENCE FROM A STUDY WITH GLYCOGEN PHOSPHORYLASE B

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