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- ChemComp-DXM: N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DXM
NameName: N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

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Chemical information

Composition
Formula: C25H24F2N6O2S / Number of atoms: 60 / Formula weight: 510.559 / Formal charge: 0
Others

6bkw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BKW
History
Create componentNov 10, 2017
Initial releaseNov 7, 2018
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 12.01C1=C(C(=O)N(C)N=C1c2ccc(c(c2F)NC(=O)c3cc4c(s3)CCCC4)F)Nc5nn(C)c(c5)C
CACTVS 3.385Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C
OpenEye OEToolkits 2.0.6Cc1cc(nn1C)NC2=CC(=NN(C2=O)C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F

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SMILES CANONICAL

CACTVS 3.385Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C
OpenEye OEToolkits 2.0.6Cc1cc(nn1C)NC2=CC(=NN(C2=O)C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F

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InChI

InChI 1.03InChI=1S/C25H24F2N6O2S/c1-13-10-21(31-32(13)2)28-18-12-17(30-33(3)25(18)35)15-8-9-16(26)23(22(15)27)29-24(34)20-11-14-6-4-5-7-19(14)36-20/h8-12H,4-7H2,1-3H3,(H,28,31)(H,29,34)

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InChIKey

InChI 1.03CAJCMVSBNVIKHV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxidanylidene-pyridazin-3-yl]-2,6-bis(fluoranyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6bkw:
BTK complex with compound 12

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