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- ChemComp-N96: ~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: N96
NameName: ~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide

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Chemical information

Composition
Formula: C9H12N2O2S / Number of atoms: 26 / Formula weight: 212.269 / Formal charge: 0
Others

8aoh

Type: non-polymer / PDB classification: HETAIN / Three letter code: N96 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AOH
History
Create componentAug 12, 2022
Initial releaseSep 28, 2022
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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)Nc1sc2COCCc2n1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1nc2c(s1)COCC2

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1sc2COCCc2n1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1nc2c(s1)COCC2

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InChI

InChI 1.06InChI=1S/C9H12N2O2S/c1-2-8(12)11-9-10-6-3-4-13-5-7(6)14-9/h2-5H2,1H3,(H,10,11,12)

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InChIKey

InChI 1.06BNOABFVSOWBPLZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8aoh:
Specific covalent inhibitor(18) of ERK2

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