data_A1IRS
# 
_chem_comp.id                                    A1IRS 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-09 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        496.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRS 
_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        9H1E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IRS C02  C1  C 0 1 N N N N N N -13.737 -6.494  19.288 2.023  0.100  0.137  C02  A1IRS 1  
A1IRS C04  C2  C 0 1 N N S N N N -14.339 -8.165  21.108 -0.321 0.619  -0.281 C04  A1IRS 2  
A1IRS C05  C3  C 0 1 N N N N N N -14.688 -9.676  21.129 -0.389 2.147  -0.260 C05  A1IRS 3  
A1IRS C06  C4  C 0 1 N N N N N N -15.047 -10.200 22.520 0.592  2.687  0.783  C06  A1IRS 4  
A1IRS C07  C5  C 0 1 N N N N N N -14.972 -11.699 22.625 0.524  4.215  0.804  C07  A1IRS 5  
A1IRS C08  C6  C 0 1 N N N N N N -14.962 -12.128 24.101 1.505  4.755  1.847  C08  A1IRS 6  
A1IRS C10  C7  C 0 1 N N N N N N -13.096 -7.908  21.947 -1.372 0.082  -1.218 C10  A1IRS 7  
A1IRS C12  C8  C 0 1 N N S N N N -12.153 -7.615  24.246 -3.696 -0.175 -1.904 C12  A1IRS 8  
A1IRS C13  C9  C 0 1 N N N N N N -11.524 -9.001  24.335 -3.856 0.765  -3.071 C13  A1IRS 9  
A1IRS C16  C10 C 0 1 N N N N N N -12.810 -7.301  25.622 -5.028 -0.296 -1.160 C16  A1IRS 10 
A1IRS C17  C11 C 0 1 Y N N N N N -13.993 -8.223  25.934 -4.902 -1.328 -0.069 C17  A1IRS 11 
A1IRS C18  C12 C 0 1 Y N N N N N -13.921 -9.511  26.464 -5.233 -2.626 -0.156 C18  A1IRS 12 
A1IRS C20  C13 C 0 1 Y N N N N N -16.047 -9.146  26.120 -4.462 -2.351 1.936  C20  A1IRS 13 
A1IRS C21  C14 C 0 1 Y N N N N N -15.384 -8.006  25.713 -4.389 -1.107 1.285  C21  A1IRS 14 
A1IRS C22  C15 C 0 1 Y N N N N N -16.118 -6.927  25.202 -3.894 0.008  1.965  C22  A1IRS 15 
A1IRS C23  C16 C 0 1 Y N N N N N -17.510 -7.009  25.124 -3.483 -0.116 3.261  C23  A1IRS 16 
A1IRS C24  C17 C 0 1 Y N N N N N -18.177 -8.172  25.518 -3.552 -1.342 3.909  C24  A1IRS 17 
A1IRS C25  C18 C 0 1 Y N N N N N -17.461 -9.236  26.035 -4.037 -2.454 3.257  C25  A1IRS 18 
A1IRS C27  C19 C 0 1 N N S N N N -13.458 -6.334  17.827 3.385  -0.342 -0.334 C27  A1IRS 19 
A1IRS C29  C20 C 0 1 N N N N N N -12.357 -5.325  17.682 4.054  -1.182 0.756  C29  A1IRS 20 
A1IRS C30  C21 C 0 1 Y N N N N N -11.311 -5.755  16.647 5.361  -1.725 0.240  C30  A1IRS 21 
A1IRS C31  C22 C 0 1 Y N N N N N -10.873 -4.853  15.687 5.395  -2.946 -0.407 C31  A1IRS 22 
A1IRS C32  C23 C 0 1 Y N N N N N -9.937  -5.249  14.745 6.594  -3.445 -0.880 C32  A1IRS 23 
A1IRS C33  C24 C 0 1 Y N N N N N -9.424  -6.540  14.772 7.760  -2.722 -0.707 C33  A1IRS 24 
A1IRS C34  C25 C 0 1 Y N N N N N -9.874  -7.427  15.736 7.726  -1.501 -0.060 C34  A1IRS 25 
A1IRS C35  C26 C 0 1 Y N N N N N -10.776 -7.025  16.667 6.525  -0.999 0.408  C35  A1IRS 26 
A1IRS N03  N1  N 0 1 N N N N N N -14.022 -7.882  19.738 1.004  0.196  -0.740 N03  A1IRS 27 
A1IRS N09  N2  N 0 1 N N N N N N -14.939 -13.580 24.217 1.439  6.222  1.868  N09  A1IRS 28 
A1IRS N11  N3  N 0 1 N N N N N N -13.309 -7.685  23.343 -2.674 0.347  -0.993 N11  A1IRS 29 
A1IRS N19  N4  N 0 1 Y N N N N N -15.139 -10.032 26.564 -4.979 -3.253 1.033  N19  A1IRS 30 
A1IRS O01  O1  O 0 1 N N N N N N -13.712 -5.425  19.860 1.842  0.364  1.307  O01  A1IRS 31 
A1IRS O14  O2  O 0 1 N N N N N N -10.507 -9.202  25.039 -3.185 1.768  -3.135 O14  A1IRS 32 
A1IRS O15  O3  O 0 1 N N N N N N -11.935 -9.978  23.627 -4.744 0.489  -4.039 O15  A1IRS 33 
A1IRS O26  O4  O 0 1 N N N N N N -12.047 -7.942  21.446 -1.046 -0.588 -2.175 O26  A1IRS 34 
A1IRS S28  S1  S 0 1 N N N N N N -15.139 -5.689  17.522 4.405  1.117  -0.685 S28  A1IRS 35 
A1IRS H041 H1  H 0 0 N N N N N N -15.189 -7.568  21.471 -0.498 0.233  0.723  H041 A1IRS 36 
A1IRS H052 H2  H 0 0 N N N N N N -13.819 -10.239 20.758 -0.125 2.536  -1.243 H052 A1IRS 37 
A1IRS H051 H3  H 0 0 N N N N N N -15.546 -9.844  20.461 -1.401 2.462  -0.004 H051 A1IRS 38 
A1IRS H061 H4  H 0 0 N N N N N N -14.349 -9.763  23.249 0.328  2.297  1.766  H061 A1IRS 39 
A1IRS H062 H5  H 0 0 N N N N N N -16.073 -9.883  22.759 1.604  2.372  0.527  H062 A1IRS 40 
A1IRS H071 H6  H 0 0 N N N N N N -15.845 -12.142 22.124 0.788  4.604  -0.179 H071 A1IRS 41 
A1IRS H072 H7  H 0 0 N N N N N N -14.051 -12.052 22.138 -0.488 4.530  1.060  H072 A1IRS 42 
A1IRS H081 H8  H 0 0 N N N N N N -14.069 -11.713 24.591 1.240  4.365  2.830  H081 A1IRS 43 
A1IRS H082 H9  H 0 0 N N N N N N -15.865 -11.741 24.595 2.516  4.440  1.592  H082 A1IRS 44 
A1IRS H121 H10 H 0 0 N N N N N N -11.424 -6.844  23.956 -3.392 -1.156 -2.267 H121 A1IRS 45 
A1IRS H162 H11 H 0 0 N N N N N N -12.052 -7.421  26.410 -5.288 0.667  -0.721 H162 A1IRS 46 
A1IRS H161 H12 H 0 0 N N N N N N -13.167 -6.261  25.613 -5.808 -0.599 -1.859 H161 A1IRS 47 
A1IRS H181 H13 H 0 0 N N N N N N -13.008 -10.012 26.751 -5.640 -3.105 -1.034 H181 A1IRS 48 
A1IRS H221 H14 H 0 0 N N N N N N -15.609 -6.035  24.869 -3.836 0.965  1.467  H221 A1IRS 49 
A1IRS H231 H15 H 0 0 N N N N N N -18.076 -6.166  24.756 -3.100 0.746  3.787  H231 A1IRS 50 
A1IRS H241 H16 H 0 0 N N N N N N -19.250 -8.240  25.419 -3.223 -1.425 4.934  H241 A1IRS 51 
A1IRS H251 H17 H 0 0 N N N N N N -17.972 -10.126 26.371 -4.085 -3.405 3.769  H251 A1IRS 52 
A1IRS H271 H18 H 0 0 N N N N N N -13.303 -7.273  17.276 3.280  -0.939 -1.240 H271 A1IRS 53 
A1IRS H291 H19 H 0 0 N N N N N N -12.794 -4.366  17.367 4.239  -0.560 1.632  H291 A1IRS 54 
A1IRS H292 H20 H 0 0 N N N N N N -11.861 -5.199  18.656 3.399  -2.009 1.030  H292 A1IRS 55 
A1IRS H311 H21 H 0 0 N N N N N N -11.261 -3.845  15.674 4.484  -3.511 -0.542 H311 A1IRS 56 
A1IRS H321 H22 H 0 0 N N N N N N -9.606  -4.553  13.989 6.621  -4.399 -1.385 H321 A1IRS 57 
A1IRS H331 H23 H 0 0 N N N N N N -8.683  -6.848  14.050 8.697  -3.112 -1.076 H331 A1IRS 58 
A1IRS H341 H24 H 0 0 N N N N N N -9.506  -8.442  15.747 8.636  -0.936 0.076  H341 A1IRS 59 
A1IRS H351 H25 H 0 0 N N N N N N -11.081 -7.715  17.440 6.498  -0.043 0.909  H351 A1IRS 60 
A1IRS H031 H26 H 0 0 N N N N N N -13.992 -8.630  19.075 1.149  -0.016 -1.676 H031 A1IRS 61 
A1IRS H092 H27 H 0 0 N N N N N N -14.933 -13.838 25.183 2.079  6.603  2.549  H092 A1IRS 62 
A1IRS H091 H28 H 0 0 N N N N N N -15.751 -13.962 23.775 1.617  6.605  0.951  H091 A1IRS 63 
A1IRS H111 H30 H 0 0 N N N N N N -14.236 -7.578  23.701 -2.935 0.883  -0.228 H111 A1IRS 64 
A1IRS H191 H31 H 0 0 N N N N N N -15.348 -10.944 26.916 -5.138 -4.193 1.213  H191 A1IRS 65 
A1IRS H2   H32 H 0 1 N N N N N N -11.369 -10.729 23.763 -4.811 1.121  -4.767 H2   A1IRS 66 
A1IRS H281 H33 H 0 0 N N N N N N -15.420 -5.119  18.656 4.448  1.748  0.501  H281 A1IRS 67 
# 
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 
A1IRS C02 O01  DOUB N N 1  
A1IRS C04 N03  SING N N 2  
A1IRS C06 C05  SING N N 3  
A1IRS C07 C06  SING N N 4  
A1IRS C08 C07  SING N N 5  
A1IRS N09 C08  SING N N 6  
A1IRS C05 C04  SING N N 7  
A1IRS C10 C04  SING N N 8  
A1IRS C12 N11  SING N N 9  
A1IRS O14 C13  DOUB N N 10 
A1IRS O15 C13  SING N N 11 
A1IRS C13 C12  SING N N 12 
A1IRS C16 C12  SING N N 13 
A1IRS C17 C16  SING N N 14 
A1IRS C18 C17  DOUB Y N 15 
A1IRS N19 C18  SING Y N 16 
A1IRS C20 N19  SING Y N 17 
A1IRS C21 C20  DOUB Y N 18 
A1IRS C22 C21  SING Y N 19 
A1IRS C23 C22  DOUB Y N 20 
A1IRS C24 C23  SING Y N 21 
A1IRS C25 C24  DOUB Y N 22 
A1IRS N11 C10  SING N N 23 
A1IRS O26 C10  DOUB N N 24 
A1IRS N03 C02  SING N N 25 
A1IRS C27 C02  SING N N 26 
A1IRS S28 C27  SING N N 27 
A1IRS C29 C27  SING N N 28 
A1IRS C30 C29  SING N N 29 
A1IRS C31 C30  DOUB Y N 30 
A1IRS C32 C31  SING Y N 31 
A1IRS C33 C32  DOUB Y N 32 
A1IRS C34 C33  SING Y N 33 
A1IRS C35 C34  DOUB Y N 34 
A1IRS C17 C21  SING Y N 35 
A1IRS C20 C25  SING Y N 36 
A1IRS C30 C35  SING Y N 37 
A1IRS C04 H041 SING N N 38 
A1IRS C05 H052 SING N N 39 
A1IRS C05 H051 SING N N 40 
A1IRS C06 H061 SING N N 41 
A1IRS C06 H062 SING N N 42 
A1IRS C07 H071 SING N N 43 
A1IRS C07 H072 SING N N 44 
A1IRS C08 H081 SING N N 45 
A1IRS C08 H082 SING N N 46 
A1IRS C12 H121 SING N N 47 
A1IRS C16 H162 SING N N 48 
A1IRS C16 H161 SING N N 49 
A1IRS C18 H181 SING N N 50 
A1IRS C22 H221 SING N N 51 
A1IRS C23 H231 SING N N 52 
A1IRS C24 H241 SING N N 53 
A1IRS C25 H251 SING N N 54 
A1IRS C27 H271 SING N N 55 
A1IRS C29 H291 SING N N 56 
A1IRS C29 H292 SING N N 57 
A1IRS C31 H311 SING N N 58 
A1IRS C32 H321 SING N N 59 
A1IRS C33 H331 SING N N 60 
A1IRS C34 H341 SING N N 61 
A1IRS C35 H351 SING N N 62 
A1IRS N03 H031 SING N N 63 
A1IRS N09 H092 SING N N 64 
A1IRS N09 H091 SING N N 65 
A1IRS N11 H111 SING N N 66 
A1IRS N19 H191 SING N N 67 
A1IRS O15 H2   SING N N 68 
A1IRS S28 H281 SING N N 69 
# 
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 
A1IRS InChI            InChI                1.06  "InChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1" 
A1IRS InChIKey         InChI                1.06  HDYXNOIOUJSIFC-VABKMULXSA-N                                                                                                                                                                                              
A1IRS SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O"                                                                                                                                              
A1IRS SMILES           CACTVS               3.385 "NCCCC[CH](NC(=O)[CH](S)Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O"                                                                                                                                                   
A1IRS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)S"                                                                                                                                           
A1IRS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)S"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IRS 
_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        "(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic 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 
A1IRS "Create component" 2024-10-09 PDBE 
A1IRS "Initial release"  2025-04-16 RCSB 
# 
