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- ChemComp-8D8: (3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8D8
NameName: (3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide

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Chemical information

Composition
Formula: C11H14N2O2 / Number of atoms: 29 / Formula weight: 206.241 / Formal charge: 0
Others

5sc2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8D8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SC2
History
Create componentSep 14, 2021
Initial releaseSep 22, 2021
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

ACDLabs 12.01O=C(NC(C)C1CC1)C1C=CC=NC1=O
CACTVS 3.385C[CH](NC(=O)[CH]1C=CC=NC1=O)C2CC2
OpenEye OEToolkits 2.0.7CC(C1CC1)NC(=O)C2C=CC=NC2=O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)[C@@H]1C=CC=NC1=O)C2CC2
OpenEye OEToolkits 2.0.7C[C@H](C1CC1)NC(=O)C2C=CC=NC2=O

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InChI

InChI 1.03InChI=1S/C11H14N2O2/c1-7(8-4-5-8)13-11(15)9-3-2-6-12-10(9)14/h2-3,6-9H,4-5H2,1H3,(H,13,15)/t7-,9?/m1/s1

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InChIKey

InChI 1.03PGQRHRREOJGSGD-YOXFSPIKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-1-cyclopropylethyl]-2-oxidanylidene-3~{H}-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5sc2:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z190780124

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