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- ChemComp-9WG: 4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9WG
NameName: 4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

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Chemical information

Composition
Formula: C18H15FN4O / Number of atoms: 39 / Formula weight: 322.336 / Formal charge: 0
Others

5w4w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9WG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W4W
History
Create componentJun 17, 2017
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / BindingDB / 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 12.01c3(c1c2C(N(Cc2ncc1)C)=O)cn(C)nc3c4ccc(F)cc4
CACTVS 3.385CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C

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SMILES CANONICAL

CACTVS 3.385CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C

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InChI

InChI 1.03InChI=1S/C18H15FN4O/c1-22-10-15-16(18(22)24)13(7-8-20-15)14-9-23(2)21-17(14)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3

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InChIKey

InChI 1.03NGDXEOHYWJHBTJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
OpenEye OEToolkits 2.0.64-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-6-methyl-7~{H}-pyrrolo[3,4-b]pyridin-5-one

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PDB entries

Showing all 1 items

PDB-5w4w:
Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors

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