data_Y70
# 
_chem_comp.id                                    Y70 
_chem_comp.name                                  S-Pomalidomide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N3 O4" 
_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                        273.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y70 
_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        4CI3 
_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 
Y70 C1   C1   C 0 1 Y N N -1.697  0.575  -11.315 -3.972 -1.197 -0.123 C1   Y70 1  
Y70 C2   C2   C 0 1 Y N N -1.928  -0.638 -10.644 -4.407 0.098  0.054  C2   Y70 2  
Y70 C3   C3   C 0 1 Y N N -3.149  -0.897 -10.015 -3.497 1.140  0.175  C3   Y70 3  
Y70 C4   C4   C 0 1 Y N N -4.102  0.117  -10.068 -2.139 0.880  0.119  C4   Y70 4  
Y70 C5   C5   C 0 1 Y N N -3.853  1.331  -10.711 -1.683 -0.443 -0.062 C5   Y70 5  
Y70 C6   C6   C 0 1 Y N N -2.662  1.598  -11.366 -2.606 -1.481 -0.183 C6   Y70 6  
Y70 C7   C7   C 0 1 N N N -5.496  0.211  -9.501  -0.924 1.716  0.208  C7   Y70 7  
Y70 N8   N8   N 0 1 N N N -6.001  1.463  -9.828  0.153  0.919  0.085  N8   Y70 8  
Y70 C9   C9   C 0 1 N N N -5.084  2.169  -10.557 -0.213 -0.366 -0.077 C9   Y70 9  
Y70 N10  N10  N 0 1 N N N -2.485  2.787  -12.012 -2.170 -2.786 -0.360 N10  Y70 10 
Y70 O11  O11  O 0 1 N N N -5.171  3.289  -11.051 0.545  -1.306 -0.212 O11  Y70 11 
Y70 C12  C12  C 0 1 N N S -7.336  1.965  -9.514  1.540  1.387  0.123  C12  Y70 12 
Y70 O13  O13  O 0 1 N N N -5.993  -0.744 -8.881  -0.900 2.921  0.364  O13  Y70 13 
Y70 C14  C14  C 0 1 N N N -7.245  3.059  -8.420  2.171  1.014  1.468  C14  Y70 14 
Y70 C15  C15  C 0 1 N N N -8.016  2.508  -10.758 2.322  0.735  -0.987 C15  Y70 15 
Y70 N16  N16  N 0 1 N N N -8.913  3.523  -10.632 2.970  -0.424 -0.795 N16  Y70 16 
Y70 C17  C17  C 0 1 N N N -9.277  4.117  -9.465  2.973  -1.063 0.384  C17  Y70 17 
Y70 C18  C18  C 0 1 N N N -8.658  3.639  -8.167  2.229  -0.514 1.573  C18  Y70 18 
Y70 O19  O19  O 0 1 N N N -7.766  1.995  -11.845 2.366  1.268  -2.075 O19  Y70 19 
Y70 O20  O20  O 0 1 N N N -10.120 5.000  -9.428  3.586  -2.102 0.495  O20  Y70 20 
Y70 H1   H1   H 0 1 N N N -0.748  0.727  -11.808 -4.691 -1.998 -0.211 H1   Y70 21 
Y70 H2   H2   H 0 1 N N N -1.148  -1.384 -10.614 -5.466 0.305  0.099  H2   Y70 22 
Y70 H3   H3   H 0 1 N N N -3.343  -1.834 -9.514  -3.849 2.151  0.313  H3   Y70 23 
Y70 H101 H101 H 0 0 N N N -3.306  3.349  -11.908 -2.815 -3.506 -0.443 H101 Y70 24 
Y70 H102 H102 H 0 0 N N N -1.701  3.267  -11.618 -1.220 -2.979 -0.401 H102 Y70 25 
Y70 H12  H12  H 0 1 N N N -7.947  1.140  -9.118  1.563  2.470  -0.002 H12  Y70 26 
Y70 H141 H141 H 0 0 N N N -6.855  2.619  -7.490  3.179  1.423  1.526  H141 Y70 27 
Y70 H142 H142 H 0 0 N N N -6.572  3.861  -8.756  1.564  1.413  2.281  H142 Y70 28 
Y70 H181 H181 H 0 0 N N N -9.296  2.858  -7.728  2.747  -0.797 2.489  H181 Y70 29 
Y70 H182 H182 H 0 0 N N N -8.582  4.486  -7.469  1.217  -0.917 1.587  H182 Y70 30 
Y70 H16  H16  H 0 1 N N N -9.341  3.861  -11.470 3.454  -0.815 -1.539 H16  Y70 31 
# 
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 
Y70 C1  C2   SING Y N 1  
Y70 C1  C6   DOUB Y N 2  
Y70 C2  C3   DOUB Y N 3  
Y70 C3  C4   SING Y N 4  
Y70 C4  C5   DOUB Y N 5  
Y70 C4  C7   SING N N 6  
Y70 C5  C6   SING Y N 7  
Y70 C5  C9   SING N N 8  
Y70 C6  N10  SING N N 9  
Y70 C7  N8   SING N N 10 
Y70 C7  O13  DOUB N N 11 
Y70 N8  C9   SING N N 12 
Y70 N8  C12  SING N N 13 
Y70 C9  O11  DOUB N N 14 
Y70 C12 C14  SING N N 15 
Y70 C12 C15  SING N N 16 
Y70 C14 C18  SING N N 17 
Y70 C15 N16  SING N N 18 
Y70 C15 O19  DOUB N N 19 
Y70 N16 C17  SING N N 20 
Y70 C17 C18  SING N N 21 
Y70 C17 O20  DOUB N N 22 
Y70 C1  H1   SING N N 23 
Y70 C2  H2   SING N N 24 
Y70 C3  H3   SING N N 25 
Y70 N10 H101 SING N N 26 
Y70 N10 H102 SING N N 27 
Y70 C12 H12  SING N N 28 
Y70 C14 H141 SING N N 29 
Y70 C14 H142 SING N N 30 
Y70 C18 H181 SING N N 31 
Y70 C18 H182 SING N N 32 
Y70 N16 H16  SING N N 33 
# 
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 
Y70 SMILES           ACDLabs              12.01 "O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N"                                                                                  
Y70 InChI            InChI                1.03  "InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1" 
Y70 InChIKey         InChI                1.03  UVSMNLNDYGZFPF-QMMMGPOBSA-N                                                                                             
Y70 SMILES_CANONICAL CACTVS               3.385 "Nc1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12"                                                                            
Y70 SMILES           CACTVS               3.385 "Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c12"                                                                             
Y70 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O"                                                                          
Y70 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)N)C(=O)N(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 
Y70 "SYSTEMATIC NAME" ACDLabs              12.01 "4-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione"       
Y70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-azanyl-2-[(3S)-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-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 
Y70 "Create component"  2013-12-05 EBI  
Y70 "Initial release"   2014-07-16 RCSB 
Y70 "Modify descriptor" 2014-09-05 RCSB 
# 
