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- ChemComp-1LT: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1LT
NameName: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
Synonyms: Alpelisib
Commentmedication*YM

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Chemical information

Composition
Formula: C19H22F3N5O2S / Number of atoms: 52 / Formula weight: 441.47 / Formal charge: 0
Others

4jps

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1LT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JPS
History
Create componentMar 22, 2013
Initial releaseApr 2, 2014
Modify synonymsSep 30, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3
CACTVS 3.370Cc1nc(NC(=O)N2CCC[CH]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)NC(=O)N2CCC[C@H]2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

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InChIKey

InChI 1.03STUWGJZDJHPWGZ-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
OpenEye OEToolkits 1.7.6(2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

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