data_QYD
# 
_chem_comp.id                                    QYD 
_chem_comp.name                                  "N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-08 
_chem_comp.pdbx_modified_date                    2015-05-08 
_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                        343.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QYD 
_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        5ALP 
_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 
QYD C1   C1   C 0  1 Y N N 11.878 -8.743  -22.498 5.538  -3.014 0.043  C1   QYD 1  
QYD C2   C2   C 0  1 Y N N 12.939 -9.475  -22.995 4.639  -3.020 -1.007 C2   QYD 2  
QYD C3   C3   C 0  1 Y N N 13.668 -10.284 -22.138 3.753  -1.971 -1.164 C3   QYD 3  
QYD C4   C4   C 0  1 Y N N 13.352 -10.360 -20.805 3.766  -0.916 -0.272 C4   QYD 4  
QYD C5   C5   C 0  1 Y N N 12.290 -9.631  -20.332 4.664  -0.910 0.779  C5   QYD 5  
QYD C6   C6   C 0  1 Y N N 11.537 -8.807  -21.150 5.551  -1.959 0.935  C6   QYD 6  
QYD C7   C7   C 0  1 N N S 14.164 -11.250 -19.937 2.800  0.228  -0.444 C7   QYD 7  
QYD C8   C8   C 0  1 N N N 14.624 -10.533 -18.691 1.912  0.343  0.800  C8   QYD 8  
QYD N9   N9   N 0  1 N N N 15.354 -11.376 -17.744 1.017  1.492  0.656  N9   QYD 9  
QYD C10  C10  C 0  1 N N N 15.530 -12.771 -18.085 1.551  2.853  0.604  C10  QYD 10 
QYD C11  C11  C 0  1 N N N 14.249 -13.544 -18.195 2.398  3.022  -0.661 C11  QYD 11 
QYD S12  S12  S 0  1 N N N 13.229 -12.736 -19.476 3.725  1.780  -0.648 S12  QYD 12 
QYD C13  C13  C 0  1 N N N 16.152 -10.760 -16.792 -0.314 1.293  0.571  C13  QYD 13 
QYD O14  O14  O 0  1 N N N 16.621 -9.648  -17.017 -1.070 2.245  0.549  O14  QYD 14 
QYD N15  N15  N 0  1 N N N 16.332 -11.441 -15.601 -0.806 0.040  0.510  N15  QYD 15 
QYD C16  C16  C 0  1 Y N N 17.282 -11.001 -14.665 -2.176 -0.164 0.309  C16  QYD 16 
QYD C17  C17  C 0  1 Y N N 18.171 -11.915 -14.161 -2.809 -1.254 0.893  C17  QYD 17 
QYD C18  C18  C 0  1 Y N N 19.090 -11.509 -13.207 -4.161 -1.453 0.693  C18  QYD 18 
QYD C19  C19  C 0  1 Y N N 19.073 -10.188 -12.816 -4.884 -0.569 -0.086 C19  QYD 19 
QYD C20  C20  C 0  1 Y N N 18.168 -9.268  -13.295 -4.256 0.517  -0.669 C20  QYD 20 
QYD C21  C21  C 0  1 Y N N 17.245 -9.695  -14.238 -2.905 0.725  -0.469 C21  QYD 21 
QYD N22  N22  N 1  1 N N N 20.040 -9.748  -11.827 -6.333 -0.785 -0.298 N22  QYD 22 
QYD O23  O23  O -1 1 N N N 20.799 -10.630 -11.390 -6.887 -1.742 0.214  O23  QYD 23 
QYD O24  O24  O 0  1 N N N 19.979 -8.567  -11.462 -6.971 -0.007 -0.985 O24  QYD 24 
QYD H1   H1   H 0  1 N N N 11.306 -8.113  -23.164 6.228  -3.836 0.168  H1   QYD 25 
QYD H2   H2   H 0  1 N N N 13.198 -9.417  -24.042 4.629  -3.845 -1.704 H2   QYD 26 
QYD H6   H6   H 0  1 N N N 10.712 -8.233  -20.755 6.254  -1.954 1.756  H6   QYD 27 
QYD H3   H3   H 0  1 N N N 14.495 -10.862 -22.524 3.051  -1.976 -1.985 H3   QYD 28 
QYD H5   H5   H 0  1 N N N 12.033 -9.703  -19.285 4.675  -0.085 1.476  H5   QYD 29 
QYD H7   H7   H 0  1 N N N 15.042 -11.607 -20.495 2.179  0.053  -1.322 H7   QYD 30 
QYD H81C H81C H 0  0 N N N 15.282 -9.705  -18.993 1.321  -0.567 0.909  H81C QYD 31 
QYD H82C H82C H 0  0 N N N 13.738 -10.129 -18.180 2.538  0.477  1.682  H82C QYD 32 
QYD H101 H101 H 0  0 N N N 16.050 -12.827 -19.052 0.727  3.566  0.587  H101 QYD 33 
QYD H102 H102 H 0  0 N N N 16.150 -13.240 -17.307 2.170  3.035  1.483  H102 QYD 34 
QYD H111 H111 H 0  0 N N N 14.461 -14.584 -18.485 1.773  2.879  -1.542 H111 QYD 35 
QYD H112 H112 H 0  0 N N N 13.720 -13.533 -17.231 2.834  4.021  -0.679 H112 QYD 36 
QYD H15  H15  H 0  1 N N N 15.781 -12.253 -15.405 -0.211 -0.720 0.604  H15  QYD 37 
QYD H17  H17  H 0  1 N N N 18.155 -12.939 -14.504 -2.245 -1.945 1.501  H17  QYD 38 
QYD H21  H21  H 0  1 N N N 16.508 -9.011  -14.631 -2.417 1.575  -0.920 H21  QYD 39 
QYD H18  H18  H 0  1 N N N 19.798 -12.206 -12.783 -4.654 -2.300 1.146  H18  QYD 40 
QYD H20  H20  H 0  1 N N N 18.176 -8.246  -12.947 -4.824 1.206  -1.277 H20  QYD 41 
# 
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 
QYD C1  C2   SING Y N 1  
QYD C1  C6   DOUB Y N 2  
QYD C2  C3   DOUB Y N 3  
QYD C3  C4   SING Y N 4  
QYD C4  C5   DOUB Y N 5  
QYD C4  C7   SING N N 6  
QYD C5  C6   SING Y N 7  
QYD C7  C8   SING N N 8  
QYD C7  S12  SING N N 9  
QYD C8  N9   SING N N 10 
QYD N9  C10  SING N N 11 
QYD N9  C13  SING N N 12 
QYD C10 C11  SING N N 13 
QYD C11 S12  SING N N 14 
QYD C13 O14  DOUB N N 15 
QYD C13 N15  SING N N 16 
QYD N15 C16  SING N N 17 
QYD C16 C17  SING Y N 18 
QYD C16 C21  DOUB Y N 19 
QYD C17 C18  DOUB Y N 20 
QYD C18 C19  SING Y N 21 
QYD C19 C20  DOUB Y N 22 
QYD C19 N22  SING N N 23 
QYD C20 C21  SING Y N 24 
QYD N22 O23  SING N N 25 
QYD N22 O24  DOUB N N 26 
QYD C1  H1   SING N N 27 
QYD C2  H2   SING N N 28 
QYD C6  H6   SING N N 29 
QYD C3  H3   SING N N 30 
QYD C5  H5   SING N N 31 
QYD C7  H7   SING N N 32 
QYD C8  H81C SING N N 33 
QYD C8  H82C SING N N 34 
QYD C10 H101 SING N N 35 
QYD C10 H102 SING N N 36 
QYD C11 H111 SING N N 37 
QYD C11 H112 SING N N 38 
QYD N15 H15  SING N N 39 
QYD C17 H17  SING N N 40 
QYD C21 H21  SING N N 41 
QYD C18 H18  SING N N 42 
QYD C20 H20  SING N N 43 
# 
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 
QYD InChI            InChI                1.03  "InChI=1S/C17H17N3O3S/c21-17(18-14-6-8-15(9-7-14)20(22)23)19-10-11-24-16(12-19)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,21)/t16-/m1/s1" 
QYD InChIKey         InChI                1.03  PNYRURHCCDDZLP-MRXNPFEDSA-N                                                                                                           
QYD SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1ccc(NC(=O)N2CCS[C@H](C2)c3ccccc3)cc1"                                                                                  
QYD SMILES           CACTVS               3.385 "[O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3ccccc3)cc1"                                                                                   
QYD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]"                                                                                
QYD SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[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 
QYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-(4-nitrophenyl)-2-phenyl-thiomorpholine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QYD "Create component" 2015-03-08 EBI  
QYD "Initial release"  2015-05-13 RCSB 
# 
