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

LA3

Summary
Name:(2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
Synonyms:(R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succinamide
Formula:C27 H26 N2 O6
Formal charge:0
Formula weight:474.505 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.6.1(2R)-2-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILES_CANONICALCACTVS3.352ONC(=O)C[C@@H](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
SMILESCACTVS3.352ONC(=O)C[CH](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)Cc5ccccc45
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)CC(C2NC(=O)C(Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O
InChIInChI1.03InChI=1S/C27H26N2O6/c30-22-12-19-3-1-2-4-21(19)26(22)28-27(32)20(14-25(31)29-33)11-16-5-7-17(8-6-16)18-9-10-23-24(13-18)35-15-34-23/h1-10,13,20,22,26,30,33H,11-12,14-15H2,(H,28,32)(H,29,31)/t20-,22-,26+/m1/s1
InChIKeyInChI1.03MJTVUROZTDIMFT-MZEQIWSPSA-N

223790

數據於2024-08-14公開中

PDB statisticsPDBj update infoContact PDBjnumon