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- ChemComp-GJL: 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJL
NameName: 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one

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Chemical information

Composition
Formula: C16H17N3O5S / Number of atoms: 42 / Formula weight: 363.388 / Formal charge: 0
Others

7cqs

Type: non-polymer / PDB classification: HETAIN / Three letter code: GJL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CQS
History
Create componentAug 31, 2020
Modify coordinatesNov 27, 2020
Modify coordinatesMar 7, 2022
Initial releaseMar 16, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C

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SMILES CANONICAL

CACTVS 3.385CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C

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InChI

InChI 1.03InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3

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InChIKey

InChI 1.03BPPVUXSMLBXYGG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cqs:
Complex structure of HPPD with Topramezone

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