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- ChemComp-R7M: (2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: R7M
NameName: (2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one

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Chemical information

Composition
Formula: C12H9F5O4 / Number of atoms: 30 / Formula weight: 312.189 / Formal charge: 0
Others

6vqr

Type: non-polymer / PDB classification: HETAIN / Three letter code: R7M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VQR
History
Create componentFeb 6, 2020
Initial releaseFeb 3, 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

ACDLabs 12.01C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F)F)O
CACTVS 3.385COc1ccc2C(=O)C[C](O)(Oc2c1)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)OC(CC2=O)(C(C(F)(F)F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2C(=O)C[C@@](O)(Oc2c1)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)O[C@](CC2=O)(C(C(F)(F)F)(F)F)O

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InChI

InChI 1.03InChI=1S/C12H9F5O4/c1-20-6-2-3-7-8(18)5-10(19,21-9(7)4-6)11(13,14)12(15,16)17/h2-4,19H,5H2,1H3/t10-/m1/s1

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InChIKey

InChI 1.03NQJASZMLBMBHRG-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
OpenEye OEToolkits 2.0.7(2~{R})-7-methoxy-2-oxidanyl-2-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-3~{H}-chromen-4-one

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PDB entries

Showing all 1 items

PDB-6vqr:
CryoEM Structure of the PfFNT-inhibitor complex

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