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- ChemComp-XQ7: (1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: XQ7
NameName: (1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol
Synonyms: gem-difluoro-(R)-emixustat

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Chemical information

Composition
Formula: C16H23F2NO2 / Number of atoms: 44 / Formula weight: 299.356 / Formal charge: 0
Others

7l0e

Type: non-polymer / PDB classification: HETAIN / Three letter code: XQ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L0E
History
Create componentDec 30, 2020
Modify nameDec 30, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 2, 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 12.01FC1(CCC(CC1)COc2cccc(c2)C(O)CCN)F
CACTVS 3.385NCC[CH](O)c1cccc(OCC2CCC(F)(F)CC2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)C(CCN)O

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SMILES CANONICAL

CACTVS 3.385NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC2CCC(CC2)(F)F)[C@@H](CCN)O

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InChI

InChI 1.03InChI=1S/C16H23F2NO2/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12,15,20H,4-9,11,19H2/t15-/m1/s1

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InChIKey

InChI 1.03SXUQDOSXLJQVRA-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol
OpenEye OEToolkits 2.0.7(1~{R})-3-azanyl-1-[3-[[4,4-bis(fluoranyl)cyclohexyl]methoxy]phenyl]propan-1-ol

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PDB entries

Showing all 1 items

PDB-7l0e:
Crystal structure of bovine RPE65 in complex with gem-difluoro emixustat and palmitate

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