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- ChemComp-N8O: ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8O
NameName: ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide

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Chemical information

Composition
Formula: C12H15N5O / Number of atoms: 33 / Formula weight: 245.28 / Formal charge: 0
Others

8hv7

Type: non-polymer / PDB classification: HETAIN / Three letter code: N8O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HV7
History
Create componentJan 11, 2023
Initial releaseDec 13, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
OpenEye OEToolkits 2.0.7Cc1cc2nc(cc(n2n1)N(C)C)NC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
OpenEye OEToolkits 2.0.7Cc1cc2nc(cc(n2n1)N(C)C)NC(=O)C=C

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InChI

InChI 1.06InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)

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InChIKey

InChI 1.06WVEPRWKIGLLCKS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8hv7:
Crystal structure of EGFR_TMX in complex with covalently bound fragment 9

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