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

S8Y

Summary
Name:5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C23 H27 N3 O6
Formal charge:0
Formula weight:441.477 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{[{[(1R)-2-(tert-butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits1.9.25-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O
InChIInChI1.03InChI=1S/C23H27N3O6/c1-23(2,3)25-20(27)18(14-8-6-5-7-9-14)24-22(30)26(4)12-15-10-11-16-19(32-13-31-16)17(15)21(28)29/h5-11,18H,12-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-/m1/s1
InChIKeyInChI1.03MTAQSNRDDITUHH-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=O)NC(C)(C)C)c3ccccc3
SMILESCACTVS3.385CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)(C)NC(=O)[C@@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3
SMILESOpenEye OEToolkits1.9.2CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3

225946

PDB entries from 2024-10-09

PDB statisticsPDBj update infoContact PDBjnumon