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- ChemComp-AX0: N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: AX0
NameName: N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide

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Chemical information

Composition
Formula: C24H20N6O3 / Number of atoms: 53 / Formula weight: 440.454 / Formal charge: 0
Others

6iup

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IUP
History
Create componentDec 4, 2018
Initial releaseNov 6, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C4(=O)NN=C(c5c(c2oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)nc45)N
CACTVS 3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC(=O)C=C)C(=O)NN=C4N)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC(=O)C=C)C(=O)NN=C4N)C

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InChI

InChI 1.03InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)

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InChIKey

InChI 1.03HKMTYQNMRIBAHX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
OpenEye OEToolkits 2.0.6~{N}-[4-[4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxidanylidene-6~{H}-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-6iup:
Crystal structure of FGFR4 kinase domain in complex with compound 5

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