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- ChemComp-LYG: 8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[... -

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Basic information

EntryDatabase: PDB chemical components / ID: LYG
NameName: 8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C15H14ClN3O2S / Number of atoms: 36 / Formula weight: 335.809 / Formal charge: 0
Others

3jy0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LYG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JY0
History
Create componentSep 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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 11.02Clc4cc3c(sc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
CACTVS 3.352O[CH]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)CN4CCC(C4)O

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SMILES CANONICAL

CACTVS 3.352O[C@H]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)C[N@@]4CC[C@@H](C4)O

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InChI

InChI 1.03InChI=1S/C15H14ClN3O2S/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1

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InChIKey

InChI 1.03DSUSQUXNJRQJMI-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 11.028-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.6.18-chloro-2-[[(1S,3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3jy0:
Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors

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