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- ChemComp-QY2: 2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: QY2
NameName: 2-methoxyimino-5-(quinolin-6-ylmethyl)-1,3-thiazol-4-one

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Chemical information

Composition
Formula: C14H13N3O2S / Number of atoms: 33 / Formula weight: 287.337 / Formal charge: 0
Others

7a4q

Type: non-polymer / PDB classification: HETAIN / Three letter code: QY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A4Q
History
Create componentAug 20, 2020
Initial releaseJun 8, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CON=C1NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2
OpenEye OEToolkits 2.0.7CON=C1NC(=O)C(=S1)Cc2ccc3c(c2)cccn3

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SMILES CANONICAL

CACTVS 3.385CO\N=C1\NC(=O)C(=[SH]1)Cc2ccc3ncccc3c2
OpenEye OEToolkits 2.0.7CON=C1NC(=O)C(=S1)Cc2ccc3c(c2)cccn3

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InChI

InChI 1.03InChI=1S/C14H13N3O2S/c1-19-17-14-16-13(18)12(20-14)8-9-4-5-11-10(7-9)3-2-6-15-11/h2-7,20H,8H2,1H3,(H,16,17,18)

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InChIKey

InChI 1.03MDVVXHGXULWASP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a4q:
The Crystal structure of RO4613269 bound to CK2alpha

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