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- ChemComp-PJK: (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: PJK
NameName: (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

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Chemical information

Composition
Formula: C12H11ClF3NO2 / Number of atoms: 30 / Formula weight: 293.669 / Formal charge: 0
Others

6ysk

Type: non-polymer / PDB classification: HETAIN / Three letter code: PJK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YSK
History
Create componentApr 22, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385OC(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CCC(C2)C(=O)O)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CC[C@@H](C2)C(=O)O)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1

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InChIKey

InChI 1.03XTYYFZCQCKEYKG-ZETCQYMHSA-N

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PDB entries

Showing all 1 items

PDB-6ysk:
1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum

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