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

Z93

Summary
Name:2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium
Synonyms:N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
Formula:C24 H19 N4 O4
Formal charge:1
Formula weight:427.432 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.1(5R)-5-[(6-methoxy-1-oxo-isoindol-2-ium-2-yl)methyl]-5-(4-pyridin-3-ylphenyl)imidazolidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352COc1ccc2C=[N+](C[C@]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1
SMILESCACTVS3.352COc1ccc2C=[N+](C[C]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1
SMILES_CANONICALOpenEye OEToolkits1.7.0COc1ccc2c(c1)C(=O)[N+](=C2)C[C@@]3(C(=O)NC(=O)N3)c4ccc(cc4)c5cccnc5
SMILESOpenEye OEToolkits1.7.0COc1ccc2c(c1)C(=O)[N+](=C2)CC3(C(=O)NC(=O)N3)c4ccc(cc4)c5cccnc5
InChIInChI1.03InChI=1S/C24H18N4O4/c1-32-19-9-6-17-13-28(21(29)20(17)11-19)14-24(22(30)26-23(31)27-24)18-7-4-15(5-8-18)16-3-2-10-25-12-16/h2-13H,14H2,1H3,(H-,26,27,30,31)/p+1/t24-/m0/s1
InChIKeyInChI1.03IPWWTFLYEBQOPS-DEOSSOPVSA-O

222624

PDB entries from 2024-07-17

PDB statisticsPDBj update infoContact PDBjnumon