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- ChemComp-TW0: (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: TW0
NameName: (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol

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Chemical information

Composition
Formula: C12H15N5O / Number of atoms: 33 / Formula weight: 245.28 / Formal charge: 0
Others

8c72

Type: non-polymer / PDB classification: HETAIN / Three letter code: TW0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C72
History
Create componentJan 12, 2023
Initial releaseMay 24, 2023
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 3.385O[CH]1CNCC[CH]1n2cc(nn2)c3ccccn3
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cn(nn2)C3CCNCC3O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CNCC[C@@H]1n2cc(nn2)c3ccccn3
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cn(nn2)[C@H]3CCNC[C@@H]3O

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InChI

InChI 1.06InChI=1S/C12H15N5O/c18-12-7-13-6-4-11(12)17-8-10(15-16-17)9-3-1-2-5-14-9/h1-3,5,8,11-13,18H,4,6-7H2/t11-,12-/m0/s1

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InChIKey

InChI 1.06HOLBWWKPFXUQIH-RYUDHWBXSA-N

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PDB entries

Showing all 1 items

PDB-8c72:
Pyrrolidine fragment 10b bound to endothiapepsin

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