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- ChemComp-H8Z: 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)pi... -

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Basic information

EntryDatabase: PDB chemical components / ID: H8Z
NameName: 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C15H16N6O / Number of atoms: 38 / Formula weight: 296.327 / Formal charge: 0
Others

6ib0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IB0
History
Create componentNov 28, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c(ncn3)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O)C=C
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)C#C)c(ncn3)N

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InChI

InChI 1.03InChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1

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InChIKey

InChI 1.03XXFDMGXYEIKFNZ-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-6ib0:
The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a

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