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- ChemComp-6XH: 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XH
NameName: 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

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Chemical information

Composition
Formula: C22H25FN6O2 / Number of atoms: 56 / Formula weight: 424.471 / Formal charge: 0
Others

5ktx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KTX
History
Create componentJul 14, 2016
Initial releaseNov 2, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / 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

CACTVS 3.385Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(nn2C3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc(Nc3nn([C@H]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1

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InChI

InChI 1.03InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1

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InChIKey

InChI 1.03NKOJNOBJGYTLLZ-KRWDZBQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

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PDB entries

Showing all 2 items

PDB-5ktx:
CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)

PDB-5ku3:
BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)

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