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

W7H

Summary
Name:5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C17 H14 N2 O4
Formal charge:0
Formula weight:310.304 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc3
InChIInChI1.03InChI=1S/C17H14N2O4/c20-15-13(14(16(21)22)18-17(23)19-15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,6,8H2,(H,21,22)(H2,18,19,20,23)
InChIKeyInChI1.03KSYLGIQAFNZWOO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon