data_1MO
# 
_chem_comp.id                                    1MO 
_chem_comp.name                                  "(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 Cl2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-02 
_chem_comp.pdbx_modified_date                    2013-04-26 
_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                        426.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1MO 
_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        4JV9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
1MO C3  C3  C  0 1 Y N N 4.644 -33.568 1.079  -1.307 2.017  0.632  C3  1MO 1  
1MO C2  C2  C  0 1 Y N N 5.531 -33.455 2.175  -2.429 2.118  1.433  C2  1MO 2  
1MO C1  C1  C  0 1 Y N N 6.668 -32.660 2.064  -3.638 1.604  0.997  C1  1MO 3  
1MO CL1 CL1 CL 0 0 N N N 7.814 -32.599 3.367  -5.048 1.730  2.001  CL1 1MO 4  
1MO C4  C4  C  0 1 Y N N 6.898 -31.967 0.844  -3.722 0.991  -0.241 C4  1MO 5  
1MO C5  C5  C  0 1 Y N N 6.036 -32.070 -0.236 -2.599 0.892  -1.040 C5  1MO 6  
1MO C6  C6  C  0 1 Y N N 4.905 -32.880 -0.136 -1.393 1.410  -0.606 C6  1MO 7  
1MO C7  C7  C  0 1 N N R 3.960 -33.091 -1.308 -0.169 1.301  -1.479 C7  1MO 8  
1MO N1  N1  N  0 1 N N N 3.667 -31.830 -1.911 0.592  2.546  -1.403 N1  1MO 9  
1MO C8  C8  C  0 1 N N N 2.727 -30.956 -1.205 0.129  3.703  -2.173 C8  1MO 10 
1MO C9  C9  C  0 1 N N N 4.281 -31.455 -3.099 1.697  2.670  -0.658 C9  1MO 11 
1MO O1  O1  O  0 1 N N N 4.074 -30.344 -3.584 2.258  3.744  -0.617 O1  1MO 12 
1MO C10 C10 C  0 1 N N S 5.255 -32.453 -3.842 2.267  1.524  0.132  C10 1MO 13 
1MO C11 C11 C  0 1 N N N 4.718 -32.766 -5.250 3.505  0.979  -0.584 C11 1MO 14 
1MO C12 C12 C  0 1 Y N N 5.705 -33.390 -6.229 4.148  -0.087 0.265  C12 1MO 15 
1MO C13 C13 C  0 1 Y N N 5.893 -34.780 -6.369 3.767  -1.408 0.122  C13 1MO 16 
1MO C14 C14 C  0 1 Y N N 6.823 -35.275 -7.311 4.357  -2.386 0.901  C14 1MO 17 
1MO C15 C15 C  0 1 Y N N 7.553 -34.382 -8.100 5.327  -2.042 1.824  C15 1MO 18 
1MO C16 C16 C  0 1 Y N N 7.363 -33.011 -7.961 5.708  -0.721 1.967  C16 1MO 19 
1MO C17 C17 C  0 1 Y N N 6.455 -32.526 -7.040 5.122  0.256  1.184  C17 1MO 20 
1MO O2  O2  O  0 1 N N N 5.488 -33.608 -3.070 1.292  0.486  0.253  O2  1MO 21 
1MO C18 C18 C  0 1 N N S 4.401 -34.143 -2.385 0.695  0.133  -0.999 C18 1MO 22 
1MO C19 C19 C  0 1 Y N N 4.833 -35.432 -1.788 -0.166 -1.090 -0.821 C19 1MO 23 
1MO C20 C20 C  0 1 Y N N 3.893 -36.351 -1.261 -0.950 -1.225 0.309  C20 1MO 24 
1MO C21 C21 C  0 1 Y N N 4.352 -37.524 -0.629 -1.740 -2.348 0.473  C21 1MO 25 
1MO C22 C22 C  0 1 Y N N 5.743 -37.803 -0.514 -1.746 -3.336 -0.495 C22 1MO 26 
1MO CL2 CL2 CL 0 0 N N N 6.304 -39.185 0.300  -2.739 -4.746 -0.291 CL2 1MO 27 
1MO C23 C23 C  0 1 Y N N 6.659 -36.881 -1.055 -0.962 -3.200 -1.627 C23 1MO 28 
1MO C24 C24 C  0 1 Y N N 6.220 -35.710 -1.689 -0.176 -2.075 -1.792 C24 1MO 29 
1MO H1  H1  H  0 1 N N N 3.760 -34.183 1.167  -0.363 2.418  0.973  H1  1MO 30 
1MO H2  H2  H  0 1 N N N 5.327 -33.984 3.094  -2.363 2.596  2.399  H2  1MO 31 
1MO H3  H3  H  0 1 N N N 7.773 -31.340 0.756  -4.665 0.590  -0.582 H3  1MO 32 
1MO H4  H4  H  0 1 N N N 6.238 -31.528 -1.148 -2.666 0.417  -2.008 H4  1MO 33 
1MO H5  H5  H  0 1 N N N 3.022 -33.476 -0.882 -0.474 1.126  -2.510 H5  1MO 34 
1MO H6  H6  H  0 1 N N N 2.370 -31.460 -0.295 -0.558 4.292  -1.566 H6  1MO 35 
1MO H7  H7  H  0 1 N N N 3.233 -30.019 -0.931 0.984  4.318  -2.454 H7  1MO 36 
1MO H8  H8  H  0 1 N N N 1.872 -30.733 -1.860 -0.382 3.359  -3.072 H8  1MO 37 
1MO H9  H9  H  0 1 N N N 6.208 -31.920 -3.973 2.550  1.873  1.125  H9  1MO 38 
1MO H10 H10 H  0 1 N N N 4.362 -31.823 -5.690 3.210  0.551  -1.543 H10 1MO 39 
1MO H11 H11 H  0 1 N N N 3.873 -33.461 -5.139 4.215  1.788  -0.751 H11 1MO 40 
1MO H12 H12 H  0 1 N N N 5.327 -35.466 -5.757 3.009  -1.677 -0.599 H12 1MO 41 
1MO H13 H13 H  0 1 N N N 6.969 -36.339 -7.421 4.059  -3.418 0.790  H13 1MO 42 
1MO H14 H14 H  0 1 N N N 8.266 -34.757 -8.819 5.785  -2.805 2.436  H14 1MO 43 
1MO H15 H15 H  0 1 N N N 7.927 -32.324 -8.575 6.466  -0.452 2.688  H15 1MO 44 
1MO H16 H16 H  0 1 N N N 6.320 -31.459 -6.942 5.420  1.288  1.295  H16 1MO 45 
1MO H17 H17 H  0 1 N N N 3.556 -34.318 -3.067 1.476  -0.072 -1.731 H17 1MO 46 
1MO H18 H18 H  0 1 N N N 2.834 -36.155 -1.343 -0.945 -0.454 1.065  H18 1MO 47 
1MO H19 H19 H  0 1 N N N 3.636 -38.224 -0.225 -2.352 -2.453 1.357  H19 1MO 48 
1MO H20 H20 H  0 1 N N N 7.718 -37.079 -0.980 -0.966 -3.971 -2.383 H20 1MO 49 
1MO H21 H21 H  0 1 N N N 6.939 -35.019 -2.103 0.433  -1.967 -2.677 H21 1MO 50 
# 
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 
1MO C15 C16 DOUB Y N 1  
1MO C15 C14 SING Y N 2  
1MO C16 C17 SING Y N 3  
1MO C14 C13 DOUB Y N 4  
1MO C17 C12 DOUB Y N 5  
1MO C13 C12 SING Y N 6  
1MO C12 C11 SING N N 7  
1MO C11 C10 SING N N 8  
1MO C10 C9  SING N N 9  
1MO C10 O2  SING N N 10 
1MO O1  C9  DOUB N N 11 
1MO C9  N1  SING N N 12 
1MO O2  C18 SING N N 13 
1MO C18 C19 SING N N 14 
1MO C18 C7  SING N N 15 
1MO N1  C7  SING N N 16 
1MO N1  C8  SING N N 17 
1MO C19 C24 DOUB Y N 18 
1MO C19 C20 SING Y N 19 
1MO C24 C23 SING Y N 20 
1MO C7  C6  SING N N 21 
1MO C20 C21 DOUB Y N 22 
1MO C23 C22 DOUB Y N 23 
1MO C21 C22 SING Y N 24 
1MO C22 CL2 SING N N 25 
1MO C5  C6  DOUB Y N 26 
1MO C5  C4  SING Y N 27 
1MO C6  C3  SING Y N 28 
1MO C4  C1  DOUB Y N 29 
1MO C3  C2  DOUB Y N 30 
1MO C1  C2  SING Y N 31 
1MO C1  CL1 SING N N 32 
1MO C3  H1  SING N N 33 
1MO C2  H2  SING N N 34 
1MO C4  H3  SING N N 35 
1MO C5  H4  SING N N 36 
1MO C7  H5  SING N N 37 
1MO C8  H6  SING N N 38 
1MO C8  H7  SING N N 39 
1MO C8  H8  SING N N 40 
1MO C10 H9  SING N N 41 
1MO C11 H10 SING N N 42 
1MO C11 H11 SING N N 43 
1MO C13 H12 SING N N 44 
1MO C14 H13 SING N N 45 
1MO C15 H14 SING N N 46 
1MO C16 H15 SING N N 47 
1MO C17 H16 SING N N 48 
1MO C18 H17 SING N N 49 
1MO C20 H18 SING N N 50 
1MO C21 H19 SING N N 51 
1MO C23 H20 SING N N 52 
1MO C24 H21 SING N N 53 
# 
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 
1MO SMILES           ACDLabs              12.01 "Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C)Cc4ccccc4"                                                                                                        
1MO InChI            InChI                1.03  "InChI=1S/C24H21Cl2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1" 
1MO InChIKey         InChI                1.03  NFFXQTHZDQEVMP-ZRBLBEILSA-N                                                                                                                                 
1MO SMILES_CANONICAL CACTVS               3.370 "CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4"                                                                                         
1MO SMILES           CACTVS               3.370 "CN1[CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4"                                                                                               
1MO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3ccc(cc3)Cl)c4ccc(cc4)Cl"                                                                                          
1MO SMILES           "OpenEye OEToolkits" 1.7.6 "CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Cl)c4ccc(cc4)Cl"                                                                                                        
# 
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 
1MO "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one"         
1MO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,5R,6S)-5,6-bis(4-chlorophenyl)-4-methyl-2-(phenylmethyl)morpholin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1MO "Create component" 2013-04-02 RCSB 
1MO "Initial release"  2013-05-01 RCSB 
# 
