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- ChemComp-R1E: trans-4,4-difluorocyclopentane-1,2-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: R1E
NameName: trans-4,4-difluorocyclopentane-1,2-diol
Synonyms: (1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol

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Chemical information

Composition
Formula: C5H8F2O2 / Number of atoms: 17 / Formula weight: 138.113 / Formal charge: 0
Others

7a6d

Type: non-polymer / PDB classification: HETAIN / Three letter code: R1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A6D
History
Create componentAug 25, 2020
Modify synonymsMar 13, 2021
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385O[CH]1CC(F)(F)C[CH]1O
OpenEye OEToolkits 2.0.7C1C(C(CC1(F)F)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CC(F)(F)C[C@@H]1O
OpenEye OEToolkits 2.0.7C1[C@@H]([C@H](CC1(F)F)O)O

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InChI

InChI 1.03InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m0/s1

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InChIKey

InChI 1.03RQJNPJXCMOLSSC-IMJSIDKUSA-N

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PDB entries

Showing all 1 items

PDB-7a6d:
tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol

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