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

1U8

Summary
Name:(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
Formula:C14 H17 N O5
Formal charge:0
Formula weight:279.288 Da
Component type:L-PEPTIDE LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
OpenEye OEToolkits1.7.6(3S)-3-azanyl-5-(2,6-dimethylphenyl)carbonyloxy-4-oxidanylidene-pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC(N)C(=O)COC(=O)c1c(cccc1C)C
InChIInChI1.03InChI=1S/C14H17NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10H,6-7,15H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyInChI1.03LGZCUCLBOSCDMA-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.370Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CC(O)=O
SMILESCACTVS3.370Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)N)C
SMILESOpenEye OEToolkits1.7.6Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)N)C

223532

건을2024-08-07부터공개중

PDB statisticsPDBj update infoContact PDBjnumon