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- ChemComp-1DJ: (1R)-1-phenylprop-2-yn-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DJ
NameName: (1R)-1-phenylprop-2-yn-1-ol

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Chemical information

Composition
Formula: C9H8O / Number of atoms: 18 / Formula weight: 132.159 / Formal charge: 0
Others

4i7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I7N
History
Create componentDec 11, 2012
Initial releaseMar 27, 2013
External linksUniChem / ChemSpider / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01C(#C)C(O)c1ccccc1
CACTVS 3.370O[CH](C#C)c1ccccc1
OpenEye OEToolkits 1.7.6C#CC(c1ccccc1)O

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SMILES CANONICAL

CACTVS 3.370O[C@H](C#C)c1ccccc1
OpenEye OEToolkits 1.7.6C#C[C@H](c1ccccc1)O

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InChI

InChI 1.03InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m1/s1

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InChIKey

InChI 1.03UIGLAZDLBZDVBL-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1-phenylprop-2-yn-1-ol
OpenEye OEToolkits 1.7.6(1R)-1-phenylprop-2-yn-1-ol

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PDB entries

Showing all 1 items

PDB-4i7n:
T4 Lysozyme L99A/M102H with 1-phenyl-2-propyn-1-ol bound

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