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- ChemComp-GEU: 3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: GEU
NameName: 3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C22H19ClN4O4 / Number of atoms: 50 / Formula weight: 438.864 / Formal charge: 0
Others

7cqr

Type: non-polymer / PDB classification: HETAIN / Three letter code: GEU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CQR
History
Create componentAug 26, 2020
Modify coordinatesNov 27, 2020
Modify coordinatesMar 7, 2022
Initial releaseMar 16, 2022
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 3.385CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc(c3)Cl)C(=O)C4=C(NN(C4=O)C)C

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SMILES CANONICAL

CACTVS 3.385CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc(c3)Cl)C(=O)C4=C(NN(C4=O)C)C

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InChI

InChI 1.03InChI=1S/C22H19ClN4O4/c1-11-15(19(28)18-12(2)24-26(4)20(18)29)8-9-16-17(11)21(30)27(22(31)25(16)3)14-7-5-6-13(23)10-14/h5-10,24H,1-4H3

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InChIKey

InChI 1.03HYQZCGAYFSXSBE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cqr:
Complex structure of HPPD with Y16550

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