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- ChemComp-SS1: 1-PHENYLETHANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: SS1
NameName: 1-phenylethanol / Synonyms: (1S)-1-PHENYL-ETHANOL

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Chemical information

Composition
Formula: C8H10O / Number of atoms: 19 / Formula weight: 122.164 / Formal charge: 0
Others

1um5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SS1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1UM5
History
Create componentSep 30, 2003
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
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 10.04OC(c1ccccc1)C
CACTVS 3.385C[CH](O)c1ccccc1
OpenEye OEToolkits 1.7.5CC(c1ccccc1)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)c1ccccc1
OpenEye OEToolkits 1.7.5C[C@@H](c1ccccc1)O

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InChI

InChI 1.03InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

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InChIKey

InChI 1.03WAPNOHKVXSQRPX-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1-phenylethanol
OpenEye OEToolkits 1.5.0(1S)-1-phenylethanol

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PDB entries

Showing all 1 items

PDB-1um5:
Catalytic Antibody 21H3 with alcohol substrate

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