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- ChemComp-VY1: (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VY1
NameName: (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide

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Chemical information

Composition
Formula: C19H27N9O3S / Number of atoms: 59 / Formula weight: 461.541 / Formal charge: 0
Others

7k6o

Type: non-polymer / PDB classification: HETAIN / Three letter code: VY1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K6O
History
Create componentSep 21, 2020
Initial releaseJan 6, 2021
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 12.01c1c(cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)=O)nc(N4CCOCC4)n5
CACTVS 3.385CN[S](=O)(=O)N1CC[CH](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
OpenEye OEToolkits 2.0.7CNS(=O)(=O)N1CCC(C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
OpenEye OEToolkits 2.0.7CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C19H27N9O3S/c1-21-32(29,30)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(20)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14,21H,2-9,12H2,1H3,(H2,20,22,23)/t14-/m0/s1

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InChIKey

InChI 1.03GDUURIYHJNAYDO-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
OpenEye OEToolkits 2.0.7(3~{S})-3-[4-(2-azanylpyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-7k6o:
Crystal structure of PI3Kalpha inhibitor 10-5429

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