data_XEU
# 
_chem_comp.id                                    XEU 
_chem_comp.name                                  "N-{2-[(4-methylphenyl)sulfanyl]phenyl}-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-31 
_chem_comp.pdbx_modified_date                    2026-07-10 
_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                        498.593 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XEU 
_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        8USV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
XEU C02  C1  C 0 1 N N N N N N -72.025 23.620 54.122 -0.100  -0.622 -0.637 C02  XEU 1  
XEU C03  C2  C 0 1 N N S N N N -73.553 23.343 54.067 1.056   0.263  -0.250 C03  XEU 2  
XEU C04  C3  C 0 1 N N N N N N -73.766 22.670 52.697 1.045   1.525  -1.115 C04  XEU 3  
XEU C05  C4  C 0 1 N N N N N N -75.136 22.024 52.586 2.142   2.479  -0.639 C05  XEU 4  
XEU C06  C5  C 0 1 N N N N N N -75.186 20.821 51.641 2.132   3.722  -1.491 C06  XEU 5  
XEU C10  C6  C 0 1 N N N N N N -75.096 24.232 55.584 3.410   -0.120 0.253  C10  XEU 6  
XEU C11  C7  C 0 1 Y N N N N N -76.071 25.027 56.439 4.676   -0.847 0.046  C11  XEU 7  
XEU C12  C8  C 0 1 Y N N N N N -75.630 26.143 57.166 5.839   -0.574 0.888  C12  XEU 8  
XEU C13  C9  C 0 1 Y N N N N N -74.268 26.554 57.007 5.793   0.378  1.913  C13  XEU 9  
XEU C14  C10 C 0 1 Y N N N N N -73.817 27.692 57.677 6.901   0.601  2.676  C14  XEU 10 
XEU C15  C11 C 0 1 Y N N N N N -74.712 28.420 58.496 8.079   -0.106 2.449  C15  XEU 11 
XEU C16  C12 C 0 1 Y N N N N N -76.044 28.026 58.625 8.158   -1.039 1.460  C16  XEU 12 
XEU C17  C13 C 0 1 Y N N N N N -76.505 26.870 57.928 7.036   -1.295 0.655  C17  XEU 13 
XEU C18  C14 C 0 1 Y N N N N N -77.856 26.446 58.080 7.077   -2.251 -0.374 C18  XEU 14 
XEU C19  C15 C 0 1 Y N N N N N -78.251 25.319 57.381 5.982   -2.488 -1.145 C19  XEU 15 
XEU C20  C16 C 0 1 Y N N N N N -77.371 24.614 56.561 4.786   -1.808 -0.949 C20  XEU 16 
XEU C23  C17 C 0 1 Y N N N N N -70.219 25.397 54.520 -2.431  -0.940 -1.002 C23  XEU 17 
XEU C24  C18 C 0 1 Y N N N N N -69.364 25.076 53.458 -2.220  -1.881 -1.999 C24  XEU 18 
XEU C25  C19 C 0 1 Y N N N N N -68.055 25.534 53.437 -3.273  -2.649 -2.459 C25  XEU 19 
XEU C26  C20 C 0 1 Y N N N N N -67.613 26.331 54.468 -4.540  -2.482 -1.929 C26  XEU 20 
XEU C27  C21 C 0 1 Y N N N N N -68.461 26.683 55.506 -4.760  -1.547 -0.936 C27  XEU 21 
XEU C28  C22 C 0 1 Y N N N N N -69.764 26.216 55.538 -3.708  -0.772 -0.467 C28  XEU 22 
XEU C30  C23 C 0 1 Y N N N N N -70.905 28.466 56.702 -5.732  0.361  1.025  C30  XEU 23 
XEU C31  C24 C 0 1 Y N N N N N -70.610 29.332 57.757 -6.279  -0.440 2.020  C31  XEU 24 
XEU C32  C25 C 0 1 Y N N N N N -70.634 30.715 57.550 -7.648  -0.485 2.194  C32  XEU 25 
XEU C33  C26 C 0 1 Y N N N N N -70.960 31.231 56.296 -8.475  0.267  1.380  C33  XEU 26 
XEU C34  C27 C 0 1 N N N N N N -70.999 32.746 56.068 -9.968  0.215  1.573  C34  XEU 27 
XEU C35  C28 C 0 1 Y N N N N N -71.275 30.386 55.245 -7.935  1.066  0.388  C35  XEU 28 
XEU C36  C29 C 0 1 Y N N N N N -71.254 29.007 55.451 -6.566  1.120  0.212  C36  XEU 29 
XEU N09  N1  N 0 1 N N N N N N -74.263 24.593 54.432 2.314   -0.459 -0.455 N09  XEU 30 
XEU N22  N2  N 0 1 N N N N N N -71.612 24.952 54.510 -1.364  -0.165 -0.530 N22  XEU 31 
XEU O01  O1  O 0 1 N N N N N N -71.196 22.814 53.833 0.106   -1.744 -1.050 O01  XEU 32 
XEU O07  O2  O 0 1 N N N N N N -75.489 20.937 50.414 1.329   3.833  -2.387 O07  XEU 33 
XEU O08  O3  O 0 1 N N N N N N -74.932 19.680 52.125 3.014   4.706  -1.255 O08  XEU 34 
XEU O21  O4  O 0 1 N N N N N N -75.111 23.113 56.008 3.354   0.786  1.063  O21  XEU 35 
XEU S29  S1  S 0 1 N N N N N N -70.875 26.671 56.926 -3.986  0.421  0.799  S29  XEU 36 
XEU H031 H1  H 0 0 N N N N N N -73.773 22.590 54.838 0.965   0.542  0.800  H031 XEU 37 
XEU H042 H2  H 0 0 N N N N N N -72.996 21.896 52.558 1.226   1.254  -2.155 H042 XEU 38 
XEU H041 H3  H 0 0 N N N N N N -73.667 23.431 51.909 0.075   2.015  -1.030 H041 XEU 39 
XEU H052 H4  H 0 0 N N N N N N -75.846 22.780 52.220 1.962   2.750  0.401  H052 XEU 40 
XEU H051 H5  H 0 0 N N N N N N -75.442 21.689 53.588 3.112   1.989  -0.724 H051 XEU 41 
XEU H131 H6  H 0 0 N N N N N N -73.597 25.990 56.376 4.885   0.933  2.099  H131 XEU 42 
XEU H141 H7  H 0 0 N N N N N N -72.792 28.015 57.571 6.864   1.336  3.466  H141 XEU 43 
XEU H151 H8  H 0 0 N N N N N N -74.360 29.291 59.028 8.943   0.090  3.066  H151 XEU 44 
XEU H161 H9  H 0 0 N N N N N N -76.721 28.592 59.248 9.079   -1.579 1.296  H161 XEU 45 
XEU H181 H10 H 0 0 N N N N N N -78.545 26.983 58.716 7.988   -2.802 -0.555 H181 XEU 46 
XEU H191 H11 H 0 0 N N N N N N -79.271 24.975 57.473 6.042   -3.228 -1.930 H191 XEU 47 
XEU H201 H12 H 0 0 N N N N N N -77.714 23.743 56.023 3.937   -2.027 -1.579 H201 XEU 48 
XEU H241 H13 H 0 0 N N N N N N -69.728 24.465 52.646 -1.232  -2.014 -2.415 H241 XEU 49 
XEU H251 H14 H 0 0 N N N N N N -67.394 25.270 52.625 -3.107  -3.382 -3.235 H251 XEU 50 
XEU H261 H15 H 0 0 N N N N N N -66.593 26.686 54.468 -5.359  -3.085 -2.292 H261 XEU 51 
XEU H271 H16 H 0 0 N N N N N N -68.103 27.326 56.296 -5.750  -1.419 -0.524 H271 XEU 52 
XEU H311 H17 H 0 0 N N N N N N -70.364 28.935 58.731 -5.633  -1.028 2.656  H311 XEU 53 
XEU H321 H18 H 0 0 N N N N N N -70.399 31.385 58.364 -8.073  -1.108 2.967  H321 XEU 54 
XEU H342 H19 H 0 0 N N N N N N -72.008 33.125 56.289 -10.269 0.986  2.283  H342 XEU 55 
XEU H341 H20 H 0 0 N N N N N N -70.270 33.235 56.731 -10.465 0.387  0.618  H341 XEU 56 
XEU H343 H21 H 0 0 N N N N N N -70.747 32.966 55.020 -10.252 -0.764 1.959  H343 XEU 57 
XEU H351 H22 H 0 0 N N N N N N -71.534 30.790 54.277 -8.583  1.654  -0.243 H351 XEU 58 
XEU H361 H23 H 0 0 N N N N N N -71.510 28.344 54.638 -6.145  1.744  -0.562 H361 XEU 59 
XEU H1   H24 H 0 1 N N N N N N -74.190 25.487 53.989 2.359   -1.181 -1.101 H1   XEU 60 
XEU H2   H25 H 0 1 N N N N N N -72.318 25.604 54.786 -1.534  0.701  -0.127 H2   XEU 61 
XEU H3   H26 H 0 1 N N N N N N -75.011 19.022 51.444 2.968   5.484  -1.827 H3   XEU 62 
# 
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 
XEU O07 C06  DOUB N N 1  
XEU C06 O08  SING N N 2  
XEU C06 C05  SING N N 3  
XEU C05 C04  SING N N 4  
XEU C04 C03  SING N N 5  
XEU C25 C24  DOUB Y N 6  
XEU C25 C26  SING Y N 7  
XEU C24 C23  SING Y N 8  
XEU O01 C02  DOUB N N 9  
XEU C03 C02  SING N N 10 
XEU C03 N09  SING N N 11 
XEU C02 N22  SING N N 12 
XEU N09 C10  SING N N 13 
XEU C26 C27  DOUB Y N 14 
XEU N22 C23  SING N N 15 
XEU C23 C28  DOUB Y N 16 
XEU C35 C36  DOUB Y N 17 
XEU C35 C33  SING Y N 18 
XEU C36 C30  SING Y N 19 
XEU C27 C28  SING Y N 20 
XEU C28 S29  SING N N 21 
XEU C10 O21  DOUB N N 22 
XEU C10 C11  SING N N 23 
XEU C34 C33  SING N N 24 
XEU C33 C32  DOUB Y N 25 
XEU C11 C20  DOUB Y N 26 
XEU C11 C12  SING Y N 27 
XEU C20 C19  SING Y N 28 
XEU C30 S29  SING N N 29 
XEU C30 C31  DOUB Y N 30 
XEU C13 C12  DOUB Y N 31 
XEU C13 C14  SING Y N 32 
XEU C12 C17  SING Y N 33 
XEU C19 C18  DOUB Y N 34 
XEU C32 C31  SING Y N 35 
XEU C14 C15  DOUB Y N 36 
XEU C17 C18  SING Y N 37 
XEU C17 C16  DOUB Y N 38 
XEU C15 C16  SING Y N 39 
XEU C03 H031 SING N N 40 
XEU C04 H042 SING N N 41 
XEU C04 H041 SING N N 42 
XEU C05 H052 SING N N 43 
XEU C05 H051 SING N N 44 
XEU C13 H131 SING N N 45 
XEU C14 H141 SING N N 46 
XEU C15 H151 SING N N 47 
XEU C16 H161 SING N N 48 
XEU C18 H181 SING N N 49 
XEU C19 H191 SING N N 50 
XEU C20 H201 SING N N 51 
XEU C24 H241 SING N N 52 
XEU C25 H251 SING N N 53 
XEU C26 H261 SING N N 54 
XEU C27 H271 SING N N 55 
XEU C31 H311 SING N N 56 
XEU C32 H321 SING N N 57 
XEU C34 H342 SING N N 58 
XEU C34 H341 SING N N 59 
XEU C34 H343 SING N N 60 
XEU C35 H351 SING N N 61 
XEU C36 H361 SING N N 62 
XEU N09 H1   SING N N 63 
XEU N22 H2   SING N N 64 
XEU O08 H3   SING N N 65 
# 
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 
XEU SMILES           ACDLabs              12.01 "O=C(O)CCC(NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1Sc1ccc(C)cc1"                                                                                                                                         
XEU InChI            InChI                1.06  "InChI=1S/C29H26N2O4S/c1-19-13-15-21(16-14-19)36-26-12-5-4-11-24(26)30-29(35)25(17-18-27(32)33)31-28(34)23-10-6-8-20-7-2-3-9-22(20)23/h2-16,25H,17-18H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1" 
XEU InChIKey         InChI                1.06  VIJPBNQTBYOHJW-VWLOTQADSA-N                                                                                                                                                                         
XEU SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(Sc2ccccc2NC(=O)[C@H](CCC(O)=O)NC(=O)c3cccc4ccccc34)cc1"                                                                                                                                     
XEU SMILES           CACTVS               3.385 "Cc1ccc(Sc2ccccc2NC(=O)[CH](CCC(O)=O)NC(=O)c3cccc4ccccc34)cc1"                                                                                                                                      
XEU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)Sc2ccccc2NC(=O)[C@H](CCC(=O)O)NC(=O)c3cccc4c3cccc4"                                                                                                                                     
XEU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)Sc2ccccc2NC(=O)C(CCC(=O)O)NC(=O)c3cccc4c3cccc4"                                                                                                                                         
# 
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 
XEU "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-[(4-methylphenyl)sulfanyl]phenyl}-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine"                              
XEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-5-[[2-(4-methylphenyl)sulfanylphenyl]amino]-4-(naphthalen-1-ylcarbonylamino)-5-oxidanylidene-pentanoic 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 
XEU "Create component"              2023-10-31 RCSB 
XEU "Modify model coordinates code" 2023-12-27 RCSB 
XEU "Initial release"               2026-07-15 RCSB 
# 
