data_XMU
# 
_chem_comp.id                                    XMU 
_chem_comp.name                                  "7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        513.588 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XMU 
_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        8PAD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XMU C10  C1  C 0 1 N N N N N N -30.626 -14.963 16.288 9.810   2.839  -0.537 C10  XMU 1  
XMU C12  C2  C 0 1 Y N N N N N -29.364 -13.248 14.903 8.778   0.566  -0.718 C12  XMU 2  
XMU C13  C3  C 0 1 Y N N N N N -28.173 -12.662 14.402 7.725   -0.306 -0.540 C13  XMU 3  
XMU C14  C4  C 0 1 Y N N N N N -22.735 -12.884 13.357 1.828   -0.483 0.905  C14  XMU 4  
XMU C15  C5  C 0 1 Y N N N N N -22.484 -14.253 13.398 1.804   0.844  1.270  C15  XMU 5  
XMU C16  C6  C 0 1 Y N N N N N -21.935 -14.936 12.284 0.618   1.566  1.239  C16  XMU 6  
XMU C17  C7  C 0 1 Y N N N N N -21.626 -14.292 11.113 -0.546  0.970  0.846  C17  XMU 7  
XMU C01  C8  C 0 1 N N N N N N -22.360 -12.289 15.768 3.261   -1.950 2.300  C01  XMU 8  
XMU C02  C9  C 0 1 N N S N N N -23.279 -12.095 14.583 3.122   -1.254 0.944  C02  XMU 9  
XMU C04  C10 C 0 1 N N N N N N -25.652 -12.300 14.266 5.397   -0.778 0.213  C04  XMU 10 
XMU C06  C11 C 0 1 Y N N N N N -26.937 -13.041 14.869 6.530   0.152  0.018  C06  XMU 11 
XMU C07  C12 C 0 1 Y N N N N N -26.884 -14.106 15.849 6.410   1.491  0.393  C07  XMU 12 
XMU C08  C13 C 0 1 Y N N N N N -28.052 -14.743 16.276 7.471   2.353  0.209  C08  XMU 13 
XMU C09  C14 C 0 1 Y N N N N N -29.311 -14.320 15.821 8.653   1.893  -0.345 C09  XMU 14 
XMU C18  C15 C 0 1 Y N N N N N -21.912 -12.920 11.004 -0.546  -0.375 0.472  C18  XMU 15 
XMU C19  C16 C 0 1 Y N N N N N -21.834 -11.976 9.921  -1.590  -1.298 0.011  C19  XMU 16 
XMU C20  C17 C 0 1 Y N N N N N -21.316 -12.206 8.607  -3.024  -0.987 -0.183 C20  XMU 17 
XMU C21  C18 C 0 1 Y N N N N N -20.363 -11.366 8.000  -3.999  -1.605 0.608  C21  XMU 18 
XMU C22  C19 C 0 1 Y N N N N N -19.874 -11.621 6.738  -5.326  -1.280 0.387  C22  XMU 19 
XMU C23  C20 C 0 1 Y N N N N N -20.385 -12.712 6.038  -5.643  -0.364 -0.600 C23  XMU 20 
XMU C24  C21 C 0 1 N N N N N N -19.905 -13.032 4.655  -7.087  -0.013 -0.849 C24  XMU 21 
XMU C26  C22 C 0 1 N N N N N N -19.501 -15.353 4.609  -6.699  2.368  -0.626 C26  XMU 22 
XMU C27  C23 C 0 1 N N N N N N -18.475 -16.476 4.528  -7.039  3.600  0.216  C27  XMU 23 
XMU C29  C24 C 0 1 N N N N N N -17.219 -15.126 3.079  -9.199  2.690  0.710  C29  XMU 24 
XMU C30  C25 C 0 1 N N N N N N -18.252 -14.013 3.275  -8.880  1.447  -0.127 C30  XMU 25 
XMU C32  C26 C 0 1 Y N N N N N -21.750 -13.261 7.849  -3.425  -0.070 -1.154 C32  XMU 26 
XMU C33  C27 C 0 1 Y N N N N N -22.279 -10.759 10.477 -0.970  -2.515 -0.206 C33  XMU 27 
XMU C34  C28 C 0 1 N N N N N N -22.506 -9.468  9.812  -1.631  -3.736 -0.675 C34  XMU 28 
XMU C38  C29 C 0 1 Y N N N N N -22.426 -12.238 12.134 0.652   -1.114 0.506  C38  XMU 29 
XMU N03  N1  N 0 1 N N N N N N -24.557 -12.596 14.984 4.245   -0.333 0.752  N03  XMU 30 
XMU N11  N2  N 0 1 N N N N N N -31.382 -14.111 17.172 9.720   3.459  -1.866 N11  XMU 31 
XMU N25  N3  N 0 1 N N N N N N -18.907 -14.051 4.530  -7.430  1.205  -0.102 N25  XMU 32 
XMU N31  N4  N 0 1 Y N N N N N -21.294 -13.536 6.588  -4.702  0.203  -1.331 N31  XMU 33 
XMU N37  N5  N 0 1 Y N N N N N -22.589 -10.912 11.793 0.373   -2.394 0.090  N37  XMU 34 
XMU O05  O1  O 0 1 N N N N N N -25.528 -11.646 13.204 5.505   -1.944 -0.114 O05  XMU 35 
XMU O28  O2  O 0 1 N N N N N N -17.769 -16.432 3.293  -8.455  3.803  0.206  O28  XMU 36 
XMU O35  O3  O 0 1 N N N N N N -22.924 -9.481  8.619  -2.825  -3.730 -0.908 O35  XMU 37 
XMU O36  O4  O 0 1 N N N N N N -22.403 -8.404  10.483 -0.915  -4.866 -0.850 O36  XMU 38 
XMU H101 H1  H 0 0 N N N N N N -31.241 -15.186 15.404 9.776   3.614  0.228  H101 XMU 39 
XMU H102 H2  H 0 0 N N N N N N -30.391 -15.898 16.817 10.747  2.288  -0.456 H102 XMU 40 
XMU H121 H3  H 0 0 N N N N N N -30.322 -12.870 14.579 9.705   0.212  -1.146 H121 XMU 41 
XMU H131 H4  H 0 0 N N N N N N -28.239 -11.902 13.637 7.824   -1.341 -0.832 H131 XMU 42 
XMU H151 H5  H 0 0 N N N N N N -22.712 -14.806 14.297 2.717   1.329  1.583  H151 XMU 43 
XMU H161 H6  H 0 0 N N N N N N -21.754 -15.998 12.360 0.617   2.607  1.528  H161 XMU 44 
XMU H171 H7  H 0 0 N N N N N N -21.173 -14.828 10.292 -1.465  1.538  0.825  H171 XMU 45 
XMU H012 H8  H 0 0 N N N N N N -22.750 -11.729 16.631 4.197   -2.508 2.328  H012 XMU 46 
XMU H013 H9  H 0 0 N N N N N N -22.307 -13.359 16.019 3.258   -1.203 3.094  H013 XMU 47 
XMU H011 H10 H 0 0 N N N N N N -21.355 -11.921 15.516 2.425   -2.636 2.443  H011 XMU 48 
XMU H021 H11 H 0 0 N N N N N N -23.337 -11.026 14.328 3.125   -2.001 0.150  H021 XMU 49 
XMU H071 H12 H 0 0 N N N N N N -25.931 -14.411 16.254 5.489   1.852  0.825  H071 XMU 50 
XMU H081 H13 H 0 0 N N N N N N -27.985 -15.572 16.965 7.380   3.390  0.498  H081 XMU 51 
XMU H211 H14 H 0 0 N N N N N N -20.006 -10.500 8.538  -3.724  -2.317 1.372  H211 XMU 52 
XMU H221 H15 H 0 0 N N N N N N -19.113 -10.991 6.302  -6.106  -1.737 0.978  H221 XMU 53 
XMU H241 H16 H 0 0 N N N N N N -19.490 -12.108 4.226  -7.241  0.159  -1.915 H241 XMU 54 
XMU H242 H17 H 0 0 N N N N N N -20.778 -13.350 4.066  -7.723  -0.834 -0.518 H242 XMU 55 
XMU H262 H18 H 0 0 N N N N N N -20.212 -15.466 3.777  -6.989  2.544  -1.662 H262 XMU 56 
XMU H261 H19 H 0 0 N N N N N N -20.039 -15.437 5.565  -5.627  2.177  -0.575 H261 XMU 57 
XMU H272 H20 H 0 0 N N N N N N -18.992 -17.443 4.613  -6.701  3.445  1.241  H272 XMU 58 
XMU H271 H21 H 0 0 N N N N N N -17.759 -16.370 5.356  -6.543  4.476  -0.202 H271 XMU 59 
XMU H291 H22 H 0 0 N N N N N N -16.832 -15.071 2.051  -10.265 2.907  0.649  H291 XMU 60 
XMU H292 H23 H 0 0 N N N N N N -16.394 -14.970 3.790  -8.923  2.509  1.749  H292 XMU 61 
XMU H302 H24 H 0 0 N N N N N N -17.739 -13.044 3.181  -9.401  0.584  0.288  H302 XMU 62 
XMU H301 H25 H 0 0 N N N N N N -19.012 -14.103 2.485  -9.204  1.608  -1.156 H301 XMU 63 
XMU H321 H26 H 0 0 N N N N N N -22.498 -13.916 8.272  -2.684  0.418  -1.769 H321 XMU 64 
XMU H031 H27 H 0 0 N N N N N N -24.635 -13.168 15.801 4.159   0.598  1.012  H031 XMU 65 
XMU H112 H29 H 0 0 N N N N N N -32.224 -14.576 17.444 10.486  4.098  -2.020 H112 XMU 66 
XMU H111 H30 H 0 0 N N N N N N -30.837 -13.906 17.985 9.684   2.757  -2.591 H111 XMU 67 
XMU H371 H32 H 0 0 N N N N N N -22.886 -10.184 12.410 1.024   -3.109 0.018  H371 XMU 68 
XMU H3   H33 H 0 1 N N N N N N -22.682 -7.667  9.953  -1.438  -5.618 -1.161 H3   XMU 69 
# 
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 
XMU C29 C30  SING N N 1  
XMU C29 O28  SING N N 2  
XMU C30 N25  SING N N 3  
XMU O28 C27  SING N N 4  
XMU C27 C26  SING N N 5  
XMU N25 C26  SING N N 6  
XMU N25 C24  SING N N 7  
XMU C24 C23  SING N N 8  
XMU C23 N31  DOUB Y N 9  
XMU C23 C22  SING Y N 10 
XMU N31 C32  SING Y N 11 
XMU C22 C21  DOUB Y N 12 
XMU C32 C20  DOUB Y N 13 
XMU C21 C20  SING Y N 14 
XMU C20 C19  SING N N 15 
XMU O35 C34  DOUB N N 16 
XMU C34 C33  SING N N 17 
XMU C34 O36  SING N N 18 
XMU C19 C33  DOUB Y N 19 
XMU C19 C18  SING Y N 20 
XMU C33 N37  SING Y N 21 
XMU C18 C17  DOUB Y N 22 
XMU C18 C38  SING Y N 23 
XMU C17 C16  SING Y N 24 
XMU N37 C38  SING Y N 25 
XMU C38 C14  DOUB Y N 26 
XMU C16 C15  DOUB Y N 27 
XMU O05 C04  DOUB N N 28 
XMU C14 C15  SING Y N 29 
XMU C14 C02  SING N N 30 
XMU C04 C06  SING N N 31 
XMU C04 N03  SING N N 32 
XMU C13 C06  DOUB Y N 33 
XMU C13 C12  SING Y N 34 
XMU C02 N03  SING N N 35 
XMU C02 C01  SING N N 36 
XMU C06 C07  SING Y N 37 
XMU C12 C09  DOUB Y N 38 
XMU C09 C08  SING Y N 39 
XMU C09 C10  SING N N 40 
XMU C07 C08  DOUB Y N 41 
XMU C10 N11  SING N N 42 
XMU C10 H101 SING N N 43 
XMU C10 H102 SING N N 44 
XMU C12 H121 SING N N 45 
XMU C13 H131 SING N N 46 
XMU C15 H151 SING N N 47 
XMU C16 H161 SING N N 48 
XMU C17 H171 SING N N 49 
XMU C01 H012 SING N N 50 
XMU C01 H013 SING N N 51 
XMU C01 H011 SING N N 52 
XMU C02 H021 SING N N 53 
XMU C07 H071 SING N N 54 
XMU C08 H081 SING N N 55 
XMU C21 H211 SING N N 56 
XMU C22 H221 SING N N 57 
XMU C24 H241 SING N N 58 
XMU C24 H242 SING N N 59 
XMU C26 H262 SING N N 60 
XMU C26 H261 SING N N 61 
XMU C27 H272 SING N N 62 
XMU C27 H271 SING N N 63 
XMU C29 H291 SING N N 64 
XMU C29 H292 SING N N 65 
XMU C30 H302 SING N N 66 
XMU C30 H301 SING N N 67 
XMU C32 H321 SING N N 68 
XMU N03 H031 SING N N 69 
XMU N11 H112 SING N N 70 
XMU N11 H111 SING N N 71 
XMU N37 H371 SING N N 72 
XMU O36 H3   SING N N 73 
# 
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 
XMU InChI            InChI                1.06  "InChI=1S/C29H31N5O4/c1-18(32-28(35)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(29(36)37)33-26(23)24)21-9-10-22(31-16-21)17-34-11-13-38-14-12-34/h2-10,16,18,33H,11-15,17,30H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1" 
XMU InChIKey         InChI                1.06  FAKCBGHGOXLISH-SFHVURJKSA-N                                                                                                                                                                                    
XMU SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4"                                                                                                                                        
XMU SMILES           CACTVS               3.385 "C[CH](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4"                                                                                                                                         
XMU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN"                                                                                                                                       
XMU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           XMU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XMU "Create component" 2023-06-08 PDBE 
XMU "Initial release"  2024-06-26 RCSB 
# 
