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- ChemComp-8US: N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxyp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8US
NameName: N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C17H16FN3O4S2 / Number of atoms: 43 / Formula weight: 409.455 / Formal charge: 0
Others

5uz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8US / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UZ0
History
Create componentMar 3, 2017
Initial releaseJan 10, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(c1ccc(s1)N2CCC(C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O
CACTVS 3.385O[CH]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
OpenEye OEToolkits 2.0.6c1cc(sc1N2CCC(C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
OpenEye OEToolkits 2.0.6c1cc(sc1N2CC[C@H](C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O

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InChI

InChI 1.03InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1

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InChIKey

InChI 1.03DSUZLJDXUJUTGI-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
OpenEye OEToolkits 2.0.6~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5uz0:
Crystal structure of AICARFT bound to an antifolate

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