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- ChemComp-O1V: 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: O1V
NameName: 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C17H19N5OS / Number of atoms: 43 / Formula weight: 341.431 / Formal charge: 0
Others

6p5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P5P
History
Create componentJun 4, 2019
Initial releaseJan 15, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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 12.01n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5CC4)C
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[CH]4CC5CCN4CC5
OpenEye OEToolkits 2.0.7Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)C4CC5CCN4CC5

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[C@@H]4CC5CCN4CC5
OpenEye OEToolkits 2.0.7Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5

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InChI

InChI 1.03InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1

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InChIKey

InChI 1.03XGVXKJKTISMIOW-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.72-[(2~{S})-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1~{H}-pyrazol-4-yl)-3~{H}-thieno[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-6p5p:
Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent

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