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W86

Summary
Name:5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C17 H18 N2 O6
Formal charge:0
Formula weight:346.335 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.65-[4-(4-methoxycarbonylphenyl)butyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc(C(=O)OC)cc2
InChIInChI1.03InChI=1S/C17H18N2O6/c1-25-16(23)11-8-6-10(7-9-11)4-2-3-5-12-13(15(21)22)18-17(24)19-14(12)20/h6-9H,2-5H2,1H3,(H,21,22)(H2,18,19,20,24)
InChIKeyInChI1.03PWNZPCSVTUHWKU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILESCACTVS3.370COC(=O)c1ccc(CCCCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(=O)O

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PDB entries from 2024-07-10

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