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- ChemComp-NUU: 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NUU
NameName: 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one

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Chemical information

Composition
Formula: C17H19N3OS / Number of atoms: 41 / Formula weight: 313.417 / Formal charge: 0
Others

7umv

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UMV
History
Create componentApr 8, 2022
Initial releaseOct 5, 2022
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 12.01CC(C)(C)C(=O)CSc1nc2c(CCc3ncccc32)cn1
CACTVS 3.385CC(C)(C)C(=O)CSc1ncc2CCc3ncccc3c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2c(n1)-c3cccnc3CC2

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)C(=O)CSc1ncc2CCc3ncccc3c2n1
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)CSc1ncc2c(n1)-c3cccnc3CC2

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InChI

InChI 1.03InChI=1S/C17H19N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-6-7-13-12(15(11)20-16)5-4-8-18-13/h4-5,8-9H,6-7,10H2,1-3H3

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InChIKey

InChI 1.03DIKYWZUDUGEQDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
OpenEye OEToolkits 2.0.71-(5,6-dihydropyrido[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethyl-butan-2-one

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PDB entries

Showing all 1 items

PDB-7umv:
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor

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