data_A1AGI
# 
_chem_comp.id                                    A1AGI 
_chem_comp.name                                  "(1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H37 Cl N4 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-29 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        617.111 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AGI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9ASY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AGI C6  C1  C  0 1 N N N N N N -15.413 -3.335 1.904  -5.929 3.942  -1.424 C6  A1AGI 1  
A1AGI C1  C2  C  0 1 N N R N N N -17.118 -6.745 6.335  -5.211 -0.284 2.168  C1  A1AGI 2  
A1AGI O1  O1  O  0 1 N N N N N N -17.557 -8.083 6.241  -4.250 -1.187 2.719  O1  A1AGI 3  
A1AGI O2  O2  O  0 1 N N N N N N -17.070 -1.597 4.443  -2.938 2.283  -0.720 O2  A1AGI 4  
A1AGI N1  N1  N  0 1 N N N N N N -15.669 -2.198 2.777  -4.661 3.300  -1.790 N1  A1AGI 5  
A1AGI C5  C3  C  0 1 N N N N N N -16.560 -2.441 3.713  -4.006 2.858  -0.702 C5  A1AGI 6  
A1AGI C4  C4  C  0 1 N N S N N N -16.880 -3.924 3.719  -4.795 3.181  0.548  C4  A1AGI 7  
A1AGI C3  C5  C  0 1 N N N N N N -16.844 -4.571 5.096  -5.518 1.935  1.062  C3  A1AGI 8  
A1AGI C2  C6  C  0 1 N N S N N N -17.465 -5.964 5.078  -4.488 0.909  1.540  C2  A1AGI 9  
A1AGI C9  C7  C  0 1 N N S N N N -21.138 -6.114 4.000  -1.625 -0.502 -0.573 C9  A1AGI 10 
A1AGI C16 C8  C  0 1 N N S N N N -23.197 -2.783 0.556  4.305  -1.901 -0.762 C16 A1AGI 11 
A1AGI C10 C9  C  0 1 N N N N N N -21.871 -7.183 4.805  -2.356 -1.644 -1.282 C10 A1AGI 12 
A1AGI C11 C10 C  0 1 N N N N N N -23.368 -7.284 4.520  -1.584 -2.038 -2.543 C11 A1AGI 13 
A1AGI C12 C11 C  0 1 N N N N N N -24.031 -8.283 5.450  -2.245 -3.260 -3.185 C12 A1AGI 14 
A1AGI C14 C12 C  0 1 N N N N N N -21.735 -4.903 1.986  0.740  -0.970 -0.925 C14 A1AGI 15 
A1AGI C15 C13 C  0 1 N N N N N N -22.571 -4.009 -0.078 3.037  -1.371 -1.435 C15 A1AGI 16 
A1AGI C13 C14 C  0 1 N N N N N N -24.033 -5.924 4.640  -1.595 -0.872 -3.534 C13 A1AGI 17 
A1AGI C17 C15 C  0 1 N N N N N N -23.878 -1.894 -1.777 4.677  0.424  0.326  C17 A1AGI 18 
A1AGI C18 C16 C  0 1 Y N N N N N -22.594 -1.256 -2.239 6.024  0.919  -0.134 C18 A1AGI 19 
A1AGI C19 C17 C  0 1 Y N N N N N -21.833 -0.484 -1.381 6.265  1.114  -1.481 C19 A1AGI 20 
A1AGI C21 C18 C  0 1 Y N N N N N -20.223 -0.084 -3.108 8.495  1.828  -0.980 C21 A1AGI 21 
A1AGI C22 C19 C  0 1 Y N N N N N -20.985 -0.849 -3.960 8.252  1.638  0.369  C22 A1AGI 22 
A1AGI CL1 CL1 CL 0 0 N N N N N N -20.457 -1.089 -5.601 9.498  1.972  1.531  CL1 A1AGI 23 
A1AGI C20 C20 C  0 1 Y N N N N N -20.658 0.094  -1.815 7.500  1.568  -1.904 C20 A1AGI 24 
A1AGI C23 C21 C  0 1 Y N N N N N -22.159 -1.432 -3.538 7.016  1.184  0.791  C23 A1AGI 25 
A1AGI C24 C22 C  0 1 N N N N N N -24.893 -1.212 0.344  5.033  -1.769 1.439  C24 A1AGI 26 
A1AGI C25 C23 C  0 1 N N N N N N -25.073 -1.839 1.693  4.913  -3.245 1.129  C25 A1AGI 27 
A1AGI C26 C24 C  0 1 N N N N N N -24.262 -3.131 1.597  4.043  -3.294 -0.148 C26 A1AGI 28 
A1AGI C7  C25 C  0 1 N N N N N N -15.896 -4.515 2.724  -5.816 4.247  0.086  C7  A1AGI 29 
A1AGI C8  C26 C  0 1 N N N N N N -19.634 -6.374 3.980  -2.447 -0.031 0.599  C8  A1AGI 30 
A1AGI N2  N2  N  0 1 N N N N N N -18.920 -5.854 4.981  -3.689 0.451  0.401  N2  A1AGI 31 
A1AGI N3  N3  N  0 1 N N N N N N -21.679 -6.059 2.660  -0.323 -0.977 -0.097 N3  A1AGI 32 
A1AGI N4  N4  N  0 1 N N N N N N -24.007 -1.949 -0.330 4.682  -1.041 0.365  N4  A1AGI 33 
A1AGI O3  O3  O  0 1 N N N N N N -22.551 -5.049 0.919  1.937  -1.407 -0.488 O3  A1AGI 34 
A1AGI O4  O4  O  0 1 N N N N N N -25.423 -0.191 -0.067 5.393  -1.310 2.502  O4  A1AGI 35 
A1AGI O5  O5  O  0 1 N N N N N N -21.153 -3.888 2.298  0.619  -0.571 -2.066 O5  A1AGI 36 
A1AGI O6  O6  O  0 1 N N N N N N -19.135 -7.019 3.063  -1.990 -0.087 1.722  O6  A1AGI 37 
A1AGI H1  H1  H  0 1 N N N N N N -14.340 -3.425 1.677  -6.059 4.866  -1.987 H1  A1AGI 38 
A1AGI H2  H2  H  0 1 N N N N N N -15.980 -3.248 0.966  -6.762 3.265  -1.611 H2  A1AGI 39 
A1AGI S1  S1  S  0 1 N Y N N N N -17.558 -6.275 7.190  -6.185 -1.138 0.899  S1  A1AGI 40 
A1AGI H4  H4  H  0 1 N N N N N N -16.019 -6.768 6.380  -5.873 0.068  2.959  H4  A1AGI 41 
A1AGI H5  H5  H  0 1 N N N N N N -17.329 -8.548 7.037  -3.625 -1.541 2.071  H5  A1AGI 42 
A1AGI H6  H6  H  0 1 N N N N N N -15.210 -1.315 2.674  -4.337 3.206  -2.699 H6  A1AGI 43 
A1AGI H7  H7  H  0 1 N N N N N N -17.893 -4.054 3.311  -4.140 3.586  1.319  H7  A1AGI 44 
A1AGI H8  H8  H  0 1 N N N N N N -15.798 -4.651 5.426  -6.170 2.209  1.891  H8  A1AGI 45 
A1AGI H9  H9  H  0 1 N N N N N N -17.404 -3.940 5.802  -6.114 1.503  0.258  H9  A1AGI 46 
A1AGI H10 H10 H  0 1 N N N N N N -17.079 -6.510 4.205  -3.834 1.369  2.281  H10 A1AGI 47 
A1AGI H11 H11 H  0 1 N N N N N N -21.307 -5.145 4.493  -1.478 0.324  -1.269 H11 A1AGI 48 
A1AGI H12 H12 H  0 1 N N N N N N -22.412 -2.177 1.031  5.120  -1.955 -1.485 H12 A1AGI 49 
A1AGI H13 H13 H  0 1 N N N N N N -21.413 -8.157 4.578  -2.424 -2.503 -0.614 H13 A1AGI 50 
A1AGI H14 H14 H  0 1 N N N N N N -21.740 -6.957 5.873  -3.359 -1.317 -1.558 H14 A1AGI 51 
A1AGI H15 H15 H  0 1 N N N N N N -23.496 -7.639 3.487  -0.554 -2.280 -2.278 H15 A1AGI 52 
A1AGI H16 H16 H  0 1 N N N N N N -23.538 -9.261 5.350  -1.694 -3.540 -4.083 H16 A1AGI 53 
A1AGI H17 H17 H  0 1 N N N N N N -23.942 -7.932 6.489  -2.236 -4.090 -2.479 H17 A1AGI 54 
A1AGI H18 H18 H  0 1 N N N N N N -25.094 -8.380 5.186  -3.274 -3.018 -3.450 H18 A1AGI 55 
A1AGI H19 H19 H  0 1 N N N N N N -23.168 -4.330 -0.944 3.202  -0.344 -1.762 H19 A1AGI 56 
A1AGI H20 H20 H  0 1 N N N N N N -21.545 -3.781 -0.404 2.796  -1.993 -2.296 H20 A1AGI 57 
A1AGI H21 H21 H  0 1 N N N N N N -25.109 -6.021 4.431  -2.624 -0.631 -3.799 H21 A1AGI 58 
A1AGI H22 H22 H  0 1 N N N N N N -23.892 -5.535 5.659  -1.124 -0.002 -3.076 H22 A1AGI 59 
A1AGI H23 H23 H  0 1 N N N N N N -23.580 -5.230 3.917  -1.045 -1.153 -4.432 H23 A1AGI 60 
A1AGI H24 H24 H  0 1 N N N N N N -24.721 -1.313 -2.180 4.467  0.813  1.322  H24 A1AGI 61 
A1AGI H25 H25 H  0 1 N N N N N N -23.918 -2.921 -2.170 3.908  0.766  -0.367 H25 A1AGI 62 
A1AGI H26 H26 H  0 1 N N N N N N -22.161 -0.332 -0.363 5.488  0.910  -2.204 H26 A1AGI 63 
A1AGI H27 H27 H  0 1 N N N N N N -19.302 0.368  -3.447 9.459  2.184  -1.311 H27 A1AGI 64 
A1AGI H28 H28 H  0 1 N N N N N N -20.073 0.693  -1.132 7.688  1.720  -2.957 H28 A1AGI 65 
A1AGI H29 H29 H  0 1 N N N N N N -22.741 -2.029 -4.225 6.826  1.036  1.844  H29 A1AGI 66 
A1AGI H30 H30 H  0 1 N N N N N N -24.680 -1.186 2.486  5.896  -3.676 0.938  H30 A1AGI 67 
A1AGI H31 H31 H  0 1 N N N N N N -26.134 -2.054 1.888  4.421  -3.768 1.949  H31 A1AGI 68 
A1AGI H32 H32 H  0 1 N N N N N N -24.889 -3.969 1.258  2.989  -3.417 0.102  H32 A1AGI 69 
A1AGI H33 H33 H  0 1 N N N N N N -23.803 -3.384 2.564  4.378  -4.085 -0.819 H33 A1AGI 70 
A1AGI H34 H34 H  0 1 N N N N N N -16.394 -5.255 2.081  -5.432 5.253  0.253  H34 A1AGI 71 
A1AGI H35 H35 H  0 1 N N N N N N -15.055 -4.992 3.248  -6.776 4.109  0.585  H35 A1AGI 72 
A1AGI H36 H36 H  0 1 N N N N N N -19.406 -5.363 5.704  -4.055 0.496  -0.497 H36 A1AGI 73 
A1AGI H37 H37 H  0 1 N N N N N N -22.016 -6.897 2.230  -0.226 -1.296 0.814  H37 A1AGI 74 
A1AGI O8  O8  O  0 1 N Y N N N N ?       ?      ?      -6.847 -2.291 1.640  O8  A1AGI 75 
A1AGI O9  O9  O  0 1 N Y N N N N ?       ?      ?      -7.270 -0.326 0.472  O9  A1AGI 76 
A1AGI O7  O7  O  0 1 N Y N N N N ?       ?      ?      -5.330 -1.772 -0.043 O7  A1AGI 77 
A1AGI H3  H3  H  0 1 N N N N N N ?       ?      ?      -7.409 -2.846 1.082  H3  A1AGI 78 
# 
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 
A1AGI CL1 C22 SING N N 1  
A1AGI C22 C23 DOUB Y N 2  
A1AGI C22 C21 SING Y N 3  
A1AGI C23 C18 SING Y N 4  
A1AGI C21 C20 DOUB Y N 5  
A1AGI C18 C17 SING N N 6  
A1AGI C18 C19 DOUB Y N 7  
A1AGI C20 C19 SING Y N 8  
A1AGI C17 N4  SING N N 9  
A1AGI N4  C24 SING N N 10 
A1AGI N4  C16 SING N N 11 
A1AGI C15 C16 SING N N 12 
A1AGI C15 O3  SING N N 13 
A1AGI O4  C24 DOUB N N 14 
A1AGI C24 C25 SING N N 15 
A1AGI C16 C26 SING N N 16 
A1AGI O3  C14 SING N N 17 
A1AGI C26 C25 SING N N 18 
A1AGI C6  C7  SING N N 19 
A1AGI C6  N1  SING N N 20 
A1AGI C14 O5  DOUB N N 21 
A1AGI C14 N3  SING N N 22 
A1AGI N3  C9  SING N N 23 
A1AGI C7  C4  SING N N 24 
A1AGI N1  C5  SING N N 25 
A1AGI O6  C8  DOUB N N 26 
A1AGI C5  C4  SING N N 27 
A1AGI C5  O2  DOUB N N 28 
A1AGI C4  C3  SING N N 29 
A1AGI C8  C9  SING N N 30 
A1AGI C8  N2  SING N N 31 
A1AGI C9  C10 SING N N 32 
A1AGI C11 C13 SING N N 33 
A1AGI C11 C10 SING N N 34 
A1AGI C11 C12 SING N N 35 
A1AGI N2  C2  SING N N 36 
A1AGI C2  C3  SING N N 37 
A1AGI C2  C1  SING N N 38 
A1AGI O1  C1  SING N N 39 
A1AGI C6  H1  SING N N 40 
A1AGI C6  H2  SING N N 41 
A1AGI C1  S1  SING N N 42 
A1AGI C1  H4  SING N N 43 
A1AGI O1  H5  SING N N 44 
A1AGI N1  H6  SING N N 45 
A1AGI C4  H7  SING N N 46 
A1AGI C3  H8  SING N N 47 
A1AGI C3  H9  SING N N 48 
A1AGI C2  H10 SING N N 49 
A1AGI C9  H11 SING N N 50 
A1AGI C16 H12 SING N N 51 
A1AGI C10 H13 SING N N 52 
A1AGI C10 H14 SING N N 53 
A1AGI C11 H15 SING N N 54 
A1AGI C12 H16 SING N N 55 
A1AGI C12 H17 SING N N 56 
A1AGI C12 H18 SING N N 57 
A1AGI C15 H19 SING N N 58 
A1AGI C15 H20 SING N N 59 
A1AGI C13 H21 SING N N 60 
A1AGI C13 H22 SING N N 61 
A1AGI C13 H23 SING N N 62 
A1AGI C17 H24 SING N N 63 
A1AGI C17 H25 SING N N 64 
A1AGI C19 H26 SING N N 65 
A1AGI C21 H27 SING N N 66 
A1AGI C20 H28 SING N N 67 
A1AGI C23 H29 SING N N 68 
A1AGI C25 H30 SING N N 69 
A1AGI C25 H31 SING N N 70 
A1AGI C26 H32 SING N N 71 
A1AGI C26 H33 SING N N 72 
A1AGI C7  H34 SING N N 73 
A1AGI C7  H35 SING N N 74 
A1AGI N2  H36 SING N N 75 
A1AGI N3  H37 SING N N 76 
A1AGI S1  O8  SING N N 77 
A1AGI S1  O9  DOUB N N 78 
A1AGI S1  O7  DOUB N N 79 
A1AGI O8  H3  SING N N 80 
# 
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 
A1AGI SMILES           ACDLabs              12.01 "O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O)O"                                                                                                                                                                                          
A1AGI InChI            InChI                1.06  "InChI=1S/C26H37ClN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25+/m0/s1" 
A1AGI InChIKey         InChI                1.06  JNJYSDKMQGAPIR-SCILSMOKSA-N                                                                                                                                                                                                                                           
A1AGI SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O"                                                                                                                                                                 
A1AGI SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O"                                                                                                                                                                         
A1AGI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc(c3)Cl"                                                                                                                                                                      
A1AGI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)Cl"                                                                                                                                                                                          
# 
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 
A1AGI "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"                                                  
A1AGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(3-chlorophenyl)methyl]-5-oxidanylidene-pyrrolidin-2-yl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic 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 
A1AGI "Create component" 2024-02-29 RCSB 
A1AGI "Initial release"  2024-07-10 RCSB 
A1AGI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AGI 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
