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- ChemComp-1L8: 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1L8
NameName: 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

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Chemical information

Composition
Formula: C23H25F4N3O3S / Number of atoms: 59 / Formula weight: 499.522 / Formal charge: 0
Others

4jlg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1L8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JLG
History
Create componentMar 15, 2013
Initial releaseApr 17, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / 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 12.01O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F
CACTVS 3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4

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SMILES CANONICAL

CACTVS 3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4

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InChI

InChI 1.03InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1

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InChIKey

InChI 1.03JCKGSPAAPQRPBW-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
OpenEye OEToolkits 1.7.68-fluoranyl-N-[(2R)-1-oxidanylidene-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-4jlg:
SETD7 in complex with inhibitor (R)-PFI-2 and S-adenosyl-methionine

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