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- ChemComp-N8L: 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolid... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8L
NameName: 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one

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Chemical information

Composition
Formula: C16H20N4O / Number of atoms: 41 / Formula weight: 284.356 / Formal charge: 0
Others

8aoj

Type: non-polymer / PDB classification: HETAIN / Three letter code: N8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AOJ
History
Create componentAug 12, 2022
Initial releaseSep 28, 2022
Modify descriptorSep 23, 2023
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

CACTVS 3.385CCC(=O)N1CCC[CH]1c2c(C)[nH]nc2c3ccncc3
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC1c2c([nH]nc2c3ccncc3)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCC[C@H]1c2c(C)[nH]nc2c3ccncc3
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H]1c2c([nH]nc2c3ccncc3)C

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InChI

InChI 1.06InChI=1S/C16H20N4O/c1-3-14(21)20-10-4-5-13(20)15-11(2)18-19-16(15)12-6-8-17-9-7-12/h6-9,13H,3-5,10H2,1-2H3,(H,18,19)/t13-/m0/s1

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InChIKey

InChI 1.06RISJZZLPUZQNDI-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-8aoj:
Specific covalent inhibitor of ERK2

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