Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

LRO

Summary
Name:5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H14 N2 O4
Formal charge:0
Formula weight:274.272 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.65-[2-(4-methylphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C
InChIInChI1.03InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyInChI1.03BBNOPYKTLSUCSO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILESCACTVS3.370Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon