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- ChemComp-8WK: 5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)buta... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8WK
NameName: 5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C24H23F4N7O3 / Number of atoms: 61 / Formula weight: 533.478 / Formal charge: 0
Others

5nge

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8WK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NGE
History
Create componentMar 17, 2017
Initial releaseOct 18, 2017
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / 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 3.385OC1(CCN(CC1)C(=O)C[CH](C(F)F)n2ccc(F)n2)CN3C=Nc4n(ncc4C3=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1n2c3c(cn2)C(=O)N(C=N3)CC4(CCN(CC4)C(=O)CC(C(F)F)n5ccc(n5)F)O)F

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SMILES CANONICAL

CACTVS 3.385OC1(CCN(CC1)C(=O)C[C@@H](C(F)F)n2ccc(F)n2)CN3C=Nc4n(ncc4C3=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1n2c3c(cn2)C(=O)N(C=N3)CC4(CCN(CC4)C(=O)C[C@@H](C(F)F)n5ccc(n5)F)O)F

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InChI

InChI 1.03InChI=1S/C24H23F4N7O3/c25-15-1-3-16(4-2-15)35-22-17(12-30-35)23(37)33(14-29-22)13-24(38)6-9-32(10-7-24)20(36)11-18(21(27)28)34-8-5-19(26)31-34/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m0/s1

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InChIKey

InChI 1.03BLSNYSFLZAWBIV-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5nge:
Crystal structure of USP7 in complex with the non-covalent inhibitor, FT671

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