data_LVY
# 
_chem_comp.id                                    LVY 
_chem_comp.name                                  S-Lenalidomide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-05 
_chem_comp.pdbx_modified_date                    2014-09-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        259.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LVY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4CI2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
LVY C1   C1   C 0 1 N N S 84.230 156.371 13.871 1.625  1.296  0.052  C1   LVY 1  
LVY C2   C2   C 0 1 N N N 85.153 156.878 15.009 2.254  0.974  1.412  C2   LVY 2  
LVY C3   C3   C 0 1 N N N 84.846 158.363 15.282 2.298  -0.548 1.582  C3   LVY 3  
LVY C4   C4   C 0 1 N N N 85.010 159.150 14.003 3.034  -1.155 0.417  C4   LVY 4  
LVY N5   N5   N 0 1 N N N 84.782 158.539 12.808 3.035  -0.567 -0.789 N5   LVY 5  
LVY C6   C6   C 0 1 N N N 84.432 157.230 12.643 2.398  0.589  -1.030 C6   LVY 6  
LVY C7   C7   C 0 1 Y N N 84.106 152.712 13.165 -2.081 0.811  0.123  C7   LVY 7  
LVY C8   C8   C 0 1 Y N N 85.417 153.010 12.790 -1.717 -0.519 -0.093 C8   LVY 8  
LVY C9   C9   C 0 1 N N N 85.721 154.487 12.998 -0.211 -0.546 -0.155 C9   LVY 9  
LVY N10  N10  N 0 1 N N N 84.453 154.974 13.532 0.233  0.839  0.037  N10  LVY 10 
LVY C11  C11  C 0 1 N N N 83.502 154.007 13.641 -0.849 1.621  0.197  C11  LVY 11 
LVY C12  C12  C 0 1 Y N N 84.453 150.404 12.599 -4.396 0.164  0.104  C12  LVY 12 
LVY C13  C13  C 0 1 Y N N 85.790 150.710 12.234 -4.032 -1.153 -0.100 C13  LVY 13 
LVY C14  C14  C 0 1 Y N N 86.300 152.026 12.319 -2.688 -1.498 -0.203 C14  LVY 14 
LVY C15  C15  C 0 1 Y N N 83.580 151.414 13.063 -3.433 1.146  0.221  C15  LVY 15 
LVY O16  O16  O 0 1 N N N 82.330 154.090 14.040 -0.818 2.822  0.377  O16  LVY 16 
LVY N17  N17  N 0 1 N N N 87.576 152.361 11.975 -2.320 -2.828 -0.419 N17  LVY 17 
LVY O18  O18  O 0 1 N N N 84.217 156.737 11.543 2.445  1.073  -2.140 O18  LVY 18 
LVY O19  O19  O 0 1 N N N 85.305 160.331 14.074 3.638  -2.194 0.572  O19  LVY 19 
LVY H1   H1   H 0 1 N N N 83.190 156.493 14.206 1.658  2.371  -0.120 H1   LVY 20 
LVY H21C H21C H 0 0 N N N 84.971 156.290 15.921 3.267  1.376  1.451  H21C LVY 21 
LVY H22C H22C H 0 0 N N N 86.205 156.769 14.707 1.653  1.414  2.207  H22C LVY 22 
LVY H31C H31C H 0 0 N N N 83.813 158.464 15.646 2.815  -0.797 2.509  H31C LVY 23 
LVY H32C H32C H 0 0 N N N 85.541 158.748 16.042 1.281  -0.940 1.615  H32C LVY 24 
LVY H5   H5   H 0 1 N N N 84.879 159.095 11.983 3.515  -0.995 -1.515 H5   LVY 25 
LVY H15  H15  H 0 1 N N N 82.555 151.197 13.327 -3.725 2.172  0.387  H15  LVY 26 
LVY H91  H91  H 0 1 N N N 86.541 154.631 13.717 0.186  -1.180 0.638  H91  LVY 27 
LVY H92  H92  H 0 1 N N N 85.974 154.982 12.049 0.117  -0.913 -1.128 H92  LVY 28 
LVY H12  H12  H 0 1 N N N 84.098 149.387 12.521 -5.441 0.426  0.184  H12  LVY 29 
LVY H13  H13  H 0 1 N N N 86.434 149.918 11.882 -4.792 -1.915 -0.189 H13  LVY 30 
LVY H171 H171 H 0 0 N N N 88.063 151.545 11.663 -1.382 -3.066 -0.492 H171 LVY 31 
LVY H172 H172 H 0 0 N N N 87.556 153.039 11.240 -3.002 -3.513 -0.497 H172 LVY 32 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
LVY C1  C2   SING N N 1  
LVY C1  C6   SING N N 2  
LVY C1  N10  SING N N 3  
LVY C2  C3   SING N N 4  
LVY C3  C4   SING N N 5  
LVY C4  N5   SING N N 6  
LVY C4  O19  DOUB N N 7  
LVY N5  C6   SING N N 8  
LVY C6  O18  DOUB N N 9  
LVY C7  C8   SING Y N 10 
LVY C7  C11  SING N N 11 
LVY C7  C15  DOUB Y N 12 
LVY C8  C9   SING N N 13 
LVY C8  C14  DOUB Y N 14 
LVY C9  N10  SING N N 15 
LVY N10 C11  SING N N 16 
LVY C11 O16  DOUB N N 17 
LVY C12 C13  DOUB Y N 18 
LVY C12 C15  SING Y N 19 
LVY C13 C14  SING Y N 20 
LVY C14 N17  SING N N 21 
LVY C1  H1   SING N N 22 
LVY C2  H21C SING N N 23 
LVY C2  H22C SING N N 24 
LVY C3  H31C SING N N 25 
LVY C3  H32C SING N N 26 
LVY N5  H5   SING N N 27 
LVY C15 H15  SING N N 28 
LVY C9  H91  SING N N 29 
LVY C9  H92  SING N N 30 
LVY C12 H12  SING N N 31 
LVY C13 H13  SING N N 32 
LVY N17 H171 SING N N 33 
LVY N17 H172 SING N N 34 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
LVY SMILES           ACDLabs              12.01 "O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3)N"                                                                                    
LVY InChI            InChI                1.03  "InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1" 
LVY InChIKey         InChI                1.03  GOTYRUGSSMKFNF-JTQLQIEISA-N                                                                                             
LVY SMILES_CANONICAL CACTVS               3.385 "Nc1cccc2C(=O)N(Cc12)[C@H]3CCC(=O)NC3=O"                                                                                
LVY SMILES           CACTVS               3.385 "Nc1cccc2C(=O)N(Cc12)[CH]3CCC(=O)NC3=O"                                                                                 
LVY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(C2=O)[C@H]3CCC(=O)NC3=O"                                                                              
LVY SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)CN(C2=O)C3CCC(=O)NC3=O"                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LVY "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione" 
LVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-3-(7-azanyl-3-oxidanylidene-1H-isoindol-2-yl)piperidine-2,6-dione"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LVY "Create component"  2013-12-05 EBI  
LVY "Initial release"   2014-07-16 RCSB 
LVY "Modify descriptor" 2014-09-05 RCSB 
# 
