data_XRU
# 
_chem_comp.id                                    XRU 
_chem_comp.name                                  "(3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H36 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-09 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        438.007 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XRU 
_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        8UWP 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XRU N3   N1  N  0 1 N N N N N N -10.396 7.781  -16.557 -6.386 2.593  0.119  N3   XRU 1  
XRU C4   C1  C  0 1 N N N N N N -10.281 6.297  -16.670 -5.019 2.074  -0.019 C4   XRU 2  
XRU C5   C2  C  0 1 N N N N N N -10.755 5.745  -18.001 -5.041 0.547  0.071  C5   XRU 3  
XRU C7   C3  C  0 1 N N N N N N -9.391  3.765  -18.337 -3.453 -1.298 -0.019 C7   XRU 4  
XRU C8   C4  C  0 1 Y N N N N N -9.312  2.271  -18.299 -2.077 -1.820 -0.159 C8   XRU 5  
XRU C13  C5  C  0 1 Y N N N N N -8.907  0.250  -19.549 0.277  -1.437 -0.471 C13  XRU 6  
XRU C15  C6  C  0 1 N N N N N N -7.999  -1.408 -21.064 2.559  -0.848 -0.137 C15  XRU 7  
XRU C17  C7  C  0 1 N N N N N N -9.276  -1.871 -23.201 3.592  1.152  -1.241 C17  XRU 8  
XRU C21  C8  C  0 1 N N N N N N -5.668  -4.821 -24.580 7.667  0.410  1.145  C21  XRU 9  
XRU C22  C9  C  0 1 N N N N N N -5.225  -6.247 -24.754 9.146  0.106  0.896  C22  XRU 10 
XRU C24  C10 C  0 1 N N N N N N -7.728  -4.052 -26.964 7.469  3.251  0.987  C24  XRU 11 
XRU C1   C11 C  0 1 N N N N N N -8.278  8.114  -15.284 -8.435 2.511  1.459  C1   XRU 12 
XRU C2   C12 C  0 1 N N N N N N -9.763  8.285  -15.287 -6.915 2.330  1.464  C2   XRU 13 
XRU N6   N2  N  0 1 N N N N N N -10.570 4.299  -18.057 -3.678 0.030  -0.067 N6   XRU 14 
XRU C9   C13 C  0 1 Y N N N N N -9.135  1.544  -17.128 -1.841 -3.196 -0.109 C9   XRU 15 
XRU CL10 CL1 CL 0 0 N N N N N N -9.468  2.243  -15.585 -3.164 -4.297 0.117  CL10 XRU 16 
XRU C11  C14 C  0 1 Y N N N N N -8.828  0.200  -17.159 -0.554 -3.680 -0.240 C11  XRU 17 
XRU C12  C15 C  0 1 Y N N N N N -8.716  -0.447 -18.366 0.502  -2.808 -0.420 C12  XRU 18 
XRU N14  N3  N  0 1 N N N N N N -8.884  -0.439 -20.771 1.351  -0.558 -0.659 N14  XRU 19 
XRU N16  N4  N  0 1 N N N N N N -8.162  -2.017 -22.260 3.616  -0.055 -0.402 N16  XRU 20 
XRU C18  C16 C  0 1 N N N N N N -9.113  -3.079 -24.112 5.018  1.743  -1.234 C18  XRU 21 
XRU C19  C17 C  0 1 N N S N N N -7.594  -3.269 -24.143 5.632  1.153  0.064  C19  XRU 22 
XRU N20  N5  N  0 1 N N N N N N -7.169  -4.663 -24.588 7.094  1.061  -0.041 N20  XRU 23 
XRU C23  C18 C  0 1 N N N N N N -7.794  -5.102 -25.890 7.692  2.385  -0.255 C23  XRU 24 
XRU C25  C19 C  0 1 N N N N N N -7.167  -2.980 -22.716 4.987  -0.255 0.101  C25  XRU 25 
XRU O26  O1  O  0 1 N N N N N N -7.078  -1.705 -20.313 2.695  -1.826 0.573  O26  XRU 26 
XRU C27  C20 C  0 1 Y N N N N N -9.204  1.605  -19.515 -1.010 -0.941 -0.346 C27  XRU 27 
XRU O28  O2  O  0 1 N N N N N N -8.413  4.441  -18.663 -4.381 -2.067 0.139  O28  XRU 28 
XRU C29  C21 C  0 1 N N N N N N -11.819 8.221  -16.733 -6.440 4.027  -0.196 C29  XRU 29 
XRU C30  C22 C  0 1 N N N N N N -11.966 9.703  -16.902 -6.256 4.225  -1.702 C30  XRU 30 
XRU H2   H2  H  0 1 N N N N N N -10.884 5.841  -15.871 -4.612 2.375  -0.984 H2   XRU 31 
XRU H3   H3  H  0 1 N N N N N N -9.225  6.020  -16.536 -4.395 2.476  0.779  H3   XRU 32 
XRU H4   H4  H  0 1 N N N N N N -10.179 6.214  -18.812 -5.448 0.246  1.036  H4   XRU 33 
XRU H5   H5  H  0 1 N N N N N N -11.823 5.977  -18.128 -5.665 0.145  -0.727 H5   XRU 34 
XRU H6   H6  H  0 1 N N N N N N -9.193  -0.933 -23.769 3.304  0.891  -2.259 H6   XRU 35 
XRU H7   H7  H  0 1 N N N N N N -10.243 -1.898 -22.677 2.887  1.875  -0.830 H7   XRU 36 
XRU H8   H8  H  0 1 N N N N N N -5.282  -4.449 -23.620 7.133  -0.520 1.342  H8   XRU 37 
XRU H9   H9  H  0 1 N N N N N N -5.248  -4.221 -25.401 7.571  1.073  2.005  H9   XRU 38 
XRU H10  H10 H  0 1 N N N N N N -4.126  -6.295 -24.739 9.241  -0.557 0.036  H10  XRU 39 
XRU H11  H11 H  0 1 N N N N N N -5.629  -6.859 -23.934 9.679  1.036  0.699  H11  XRU 40 
XRU H12  H12 H  0 1 N N N N N N -5.596  -6.631 -25.716 9.570  -0.377 1.776  H12  XRU 41 
XRU H13  H13 H  0 1 N N N N N N -8.199  -4.435 -27.881 7.813  4.267  0.788  H13  XRU 42 
XRU H14  H14 H  0 1 N N N N N N -8.260  -3.150 -26.628 6.407  3.269  1.232  H14  XRU 43 
XRU H15  H15 H  0 1 N N N N N N -6.676  -3.802 -27.168 8.029  2.836  1.825  H15  XRU 44 
XRU H16  H16 H  0 1 N N N N N N -7.866  8.496  -14.338 -8.679 3.527  1.149  H16  XRU 45 
XRU H17  H17 H  0 1 N N N N N N -8.032  7.047  -15.386 -8.883 1.801  0.764  H17  XRU 46 
XRU H18  H18 H  0 1 N N N N N N -7.843  8.673  -16.126 -8.825 2.334  2.461  H18  XRU 47 
XRU H19  H19 H  0 1 N N N N N N -9.996  9.354  -15.176 -6.672 1.309  1.757  H19  XRU 48 
XRU H20  H20 H  0 1 N N N N N N -10.184 7.728  -14.437 -6.469 3.027  2.173  H20  XRU 49 
XRU H21  H21 H  0 1 N N N N N N -11.350 3.698  -17.880 -2.937 0.643  -0.194 H21  XRU 50 
XRU H22  H22 H  0 1 N N N N N N -8.676  -0.342 -16.237 -0.372 -4.744 -0.202 H22  XRU 51 
XRU H23  H23 H  0 1 N N N N N N -8.479  -1.500 -18.393 1.507  -3.192 -0.518 H23  XRU 52 
XRU H24  H24 H  0 1 N N N N N N -9.564  -0.196 -21.463 1.225  0.260  -1.165 H24  XRU 53 
XRU H25  H25 H  0 1 N N N N N N -9.509  -2.874 -25.118 5.577  1.413  -2.109 H25  XRU 54 
XRU H26  H26 H  0 1 N N N N N N -9.616  -3.963 -23.693 4.984  2.831  -1.188 H26  XRU 55 
XRU H27  H27 H  0 1 N N N N N N -7.149  -2.521 -24.816 5.341  1.740  0.935  H27  XRU 56 
XRU H29  H29 H  0 1 N N N N N N -8.850  -5.347 -25.705 7.225  2.860  -1.117 H29  XRU 57 
XRU H30  H30 H  0 1 N N N N N N -7.266  -5.999 -26.246 8.762  2.277  -0.435 H30  XRU 58 
XRU H31  H31 H  0 1 N N N N N N -7.192  -3.894 -22.104 4.965  -0.635 1.122  H31  XRU 59 
XRU H32  H32 H  0 1 N N N N N N -6.156  -2.547 -22.687 5.534  -0.939 -0.548 H32  XRU 60 
XRU H33  H33 H  0 1 N N N N N N -9.352  2.146  -20.438 -1.186 0.124  -0.386 H33  XRU 61 
XRU H34  H34 H  0 1 N N N N N N -12.392 7.912  -15.846 -7.406 4.430  0.108  H34  XRU 62 
XRU H35  H35 H  0 1 N N N N N N -12.230 7.726  -17.625 -5.645 4.547  0.338  H35  XRU 63 
XRU H36  H36 H  0 1 N N N N N N -13.030 9.955  -17.025 -7.089 3.763  -2.233 H36  XRU 64 
XRU H37  H37 H  0 1 N N N N N N -11.569 10.214 -16.013 -6.229 5.291  -1.928 H37  XRU 65 
XRU H38  H38 H  0 1 N N N N N N -11.407 10.028 -17.792 -5.322 3.762  -2.018 H38  XRU 66 
# 
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 
XRU C24 C23  SING N N 1  
XRU C23 N20  SING N N 2  
XRU C22 C21  SING N N 3  
XRU N20 C21  SING N N 4  
XRU N20 C19  SING N N 5  
XRU C19 C18  SING N N 6  
XRU C19 C25  SING N N 7  
XRU C18 C17  SING N N 8  
XRU C17 N16  SING N N 9  
XRU C25 N16  SING N N 10 
XRU N16 C15  SING N N 11 
XRU C15 N14  SING N N 12 
XRU C15 O26  DOUB N N 13 
XRU N14 C13  SING N N 14 
XRU C13 C27  DOUB Y N 15 
XRU C13 C12  SING Y N 16 
XRU C27 C8   SING Y N 17 
XRU O28 C7   DOUB N N 18 
XRU C12 C11  DOUB Y N 19 
XRU C7  C8   SING N N 20 
XRU C7  N6   SING N N 21 
XRU C8  C9   DOUB Y N 22 
XRU N6  C5   SING N N 23 
XRU C5  C4   SING N N 24 
XRU C11 C9   SING Y N 25 
XRU C9  CL10 SING N N 26 
XRU C30 C29  SING N N 27 
XRU C29 N3   SING N N 28 
XRU C4  N3   SING N N 29 
XRU N3  C2   SING N N 30 
XRU C2  C1   SING N N 31 
XRU C4  H2   SING N N 32 
XRU C4  H3   SING N N 33 
XRU C5  H4   SING N N 34 
XRU C5  H5   SING N N 35 
XRU C17 H6   SING N N 36 
XRU C17 H7   SING N N 37 
XRU C21 H8   SING N N 38 
XRU C21 H9   SING N N 39 
XRU C22 H10  SING N N 40 
XRU C22 H11  SING N N 41 
XRU C22 H12  SING N N 42 
XRU C24 H13  SING N N 43 
XRU C24 H14  SING N N 44 
XRU C24 H15  SING N N 45 
XRU C1  H16  SING N N 46 
XRU C1  H17  SING N N 47 
XRU C1  H18  SING N N 48 
XRU C2  H19  SING N N 49 
XRU C2  H20  SING N N 50 
XRU N6  H21  SING N N 51 
XRU C11 H22  SING N N 52 
XRU C12 H23  SING N N 53 
XRU N14 H24  SING N N 54 
XRU C18 H25  SING N N 55 
XRU C18 H26  SING N N 56 
XRU C19 H27  SING N N 57 
XRU C23 H29  SING N N 58 
XRU C23 H30  SING N N 59 
XRU C25 H31  SING N N 60 
XRU C25 H32  SING N N 61 
XRU C27 H33  SING N N 62 
XRU C29 H34  SING N N 63 
XRU C29 H35  SING N N 64 
XRU C30 H36  SING N N 65 
XRU C30 H37  SING N N 66 
XRU C30 H38  SING N N 67 
# 
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 
XRU SMILES           ACDLabs              12.01 "O=C(Nc1cc(C(=O)NCCN(CC)CC)c(Cl)cc1)N1CCC(C1)N(CC)CC"                                                                                                                           
XRU InChI            InChI                1.06  "InChI=1S/C22H36ClN5O2/c1-5-26(6-2)14-12-24-21(29)19-15-17(9-10-20(19)23)25-22(30)28-13-11-18(16-28)27(7-3)8-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,30)/t18-/m0/s1" 
XRU InChIKey         InChI                1.06  HXBOSXZAYFFVMO-SFHVURJKSA-N                                                                                                                                                     
XRU SMILES_CANONICAL CACTVS               3.385 "CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@@H](C2)N(CC)CC)ccc1Cl"                                                                                                                        
XRU SMILES           CACTVS               3.385 "CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[CH](C2)N(CC)CC)ccc1Cl"                                                                                                                          
XRU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CC[C@@H](C2)N(CC)CC"                                                                                                                        
XRU SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CCC(C2)N(CC)CC"                                                                                                                             
# 
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 
XRU "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide"        
XRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-~{N}-[4-chloranyl-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-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 
XRU "Create component" 2023-11-09 RCSB 
XRU "Initial release"  2023-11-22 RCSB 
# 
