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- ChemComp-ED3: 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: ED3
NameName: 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-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

6lgt

Type: non-polymer / PDB classification: HETAIN / Three letter code: ED3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LGT
History
Create componentDec 11, 2019
Initial releaseOct 14, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4Cl
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3Cl)C(=O)c4c(nn(c4O)C)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4Cl
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3Cl)C(=O)c4c(nn(c4O)C)C

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InChI

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

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InChIKey

InChI 1.03TUTSWQSDTDEPDU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lgt:
Complex structure of HPPD with an inhibitor Y16542

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