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- ChemComp-4Q2: (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4Q2
NameName: (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide

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Chemical information

Composition
Formula: C20H26N6O2S / Number of atoms: 55 / Formula weight: 414.524 / Formal charge: 0
Others

4zop

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4Q2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZOP
History
Create componentMay 7, 2015
Initial releaseMay 18, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01C2Cc1nc(sc1c3c2cnc(n3)C(C)(C)C)NC(N4C(C(C)CC4)C(N)=O)=O
CACTVS 3.385C[CH]1CCN([CH]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2
OpenEye OEToolkits 1.9.2CC1CCN(C1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCN([C@@H]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2
OpenEye OEToolkits 1.9.2C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3

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InChI

InChI 1.03InChI=1S/C20H26N6O2S/c1-10-7-8-26(14(10)16(21)27)19(28)25-18-23-12-6-5-11-9-22-17(20(2,3)4)24-13(11)15(12)29-18/h9-10,14H,5-8H2,1-4H3,(H2,21,27)(H,23,25,28)/t10-,14+/m1/s1

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InChIKey

InChI 1.03NUGMMEMSYIUTGA-YGRLFVJLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
OpenEye OEToolkits 1.9.2(2S,3R)-N1-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methyl-pyrrolidine-1,2-dicarboxamide

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PDB entries

Showing all 1 items

PDB-4zop:
Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor

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