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- ChemComp-980: (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 980
NameName: (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

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Chemical information

Composition
Formula: C23H30N8O3S / Number of atoms: 65 / Formula weight: 498.601 / Formal charge: 0
Others

3tl5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 980 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TL5
History
Create componentSep 2, 2011
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 12.01O=C(N1CCN(CC1)Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)C(O)C
CACTVS 3.370C[CH](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5
OpenEye OEToolkits 1.7.2Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5CCN(CC5)C(=O)C(C)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5
OpenEye OEToolkits 1.7.2Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5CCN(CC5)C(=O)[C@H](C)O

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InChI

InChI 1.03InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1

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InChIKey

InChI 1.03YOVVNQKCSKSHKT-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
OpenEye OEToolkits 1.7.2(2S)-1-[4-[[2-(2-azanylpyrimidin-5-yl)-7-methyl-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxidanyl-propan-1-one

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PDB entries

Showing all 1 items

PDB-3tl5:
Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer

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