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9WC

Summary
Name:1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
Formula:C22 H18 N2 O5
Formal charge:0
Formula weight:390.389 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H18N2O5/c1-23-16-11-10-13(20(27)19-17(25)8-5-9-18(19)26)12-15(16)21(28)24(22(23)29)14-6-3-2-4-7-14/h2-4,6-7,10-12,25H,5,8-9H2,1H3
InChIKeyInChI1.03BCNHPWXDPGEOQD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
SMILESCACTVS3.385CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1c2ccc(cc2C(=O)N(C1=O)c3ccccc3)C(=O)C4=C(CCCC4=O)O
SMILESOpenEye OEToolkits2.0.7CN1c2ccc(cc2C(=O)N(C1=O)c3ccccc3)C(=O)C4=C(CCCC4=O)O

222415

PDB entries from 2024-07-10

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