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- ChemComp-8UM: 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8UM
NameName: 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C21H20FN3O4S2 / Number of atoms: 51 / Formula weight: 461.53 / Formal charge: 0
Others

5uy8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UY8
History
Create componentMar 3, 2017
Initial releaseJan 10, 2018
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 12.01c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O
CACTVS 3.385CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
OpenEye OEToolkits 2.0.6CCC1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
OpenEye OEToolkits 2.0.6CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C

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InChI

InChI 1.03InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1

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InChIKey

InChI 1.03SNANFQWFSNYTEC-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
OpenEye OEToolkits 2.0.65-[(5~{S})-5-ethyl-5-methyl-6-oxidanylidene-1,4-dihydropyridin-3-yl]-~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5uy8:
Crystal structure of AICARFT bound to an antifolate

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