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

W7I

Summary
Name:5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C18 H16 N2 O5
Formal charge:0
Formula weight:340.33 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3OC
InChIInChI1.03InChI=1S/C18H16N2O5/c1-25-14-9-11-5-3-2-4-10(11)8-12(14)6-7-13-15(17(22)23)19-18(24)20-16(13)21/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeyInChI1.03XMQLZAPUHKOJFS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O)=O
SMILESCACTVS3.370COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)O

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon