Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

43Z

Summary
Name:Optactamide
Formula:C13 H15 Cl F N O3
Formal charge:0
Formula weight:287.715 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide
OpenEye OEToolkits1.9.2(3R,4S)-N-[(2-chloranyl-3-fluoranyl-phenyl)methyl]-3,4-bis(oxidanyl)cyclopentane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2
InChIInChI1.03InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11-
InChIKeyInChI1.03NDBRBNVUHSZFIV-GUDFOSOFSA-N
SMILES_CANONICALCACTVS3.385O[C@H]1C[C@H](C[C@H]1O)C(=O)NCc2cccc(F)c2Cl
SMILESCACTVS3.385O[CH]1C[CH](C[CH]1O)C(=O)NCc2cccc(F)c2Cl
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(c(c1)F)Cl)CNC(=O)C2C[C@H]([C@H](C2)O)O
SMILESOpenEye OEToolkits1.9.2c1cc(c(c(c1)F)Cl)CNC(=O)C2CC(C(C2)O)O

227344

数据于2024-11-13公开中

PDB statisticsPDBj update infoContact PDBjnumon