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- ChemComp-NQC: 3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQC
NameName: 3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C25H21ClN2O5 / Number of atoms: 54 / Formula weight: 464.898 / Formal charge: 0
Others

8hx2

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HX2
History
Create componentJan 17, 2023
Initial releaseDec 20, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN1C(=O)N(CCc2cccc(Cl)c2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)C=CCC4=O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCc3cccc(c3)Cl)C(=O)C4=C(C=CCC4=O)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(CCc2cccc(Cl)c2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)C=CCC4=O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCc3cccc(c3)Cl)C(=O)C4=C(C=CCC4=O)O

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InChI

InChI 1.06InChI=1S/C25H21ClN2O5/c1-14-17(23(31)22-19(29)7-4-8-20(22)30)9-10-18-21(14)24(32)28(25(33)27(18)2)12-11-15-5-3-6-16(26)13-15/h3-7,9-10,13,29H,8,11-12H2,1-2H3

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InChIKey

InChI 1.06VETBCFZZZDFSIR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8hx2:
Crystal structure of AtHPPD-Y18405 complex

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