data_A1LYD
# 
_chem_comp.id                                    A1LYD 
_chem_comp.name                                  GLPG-0974 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 Cl N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-[[(2~{R})-1-(1-benzothiophen-3-ylcarbonyl)-2-methyl-azetidin-2-yl]carbonyl-[(3-chlorophenyl)methyl]amino]butanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-16 
_chem_comp.pdbx_modified_date                    2025-11-17 
_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                        484.995 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYD 
_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        8Y6Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LYD C1  C1  C  0 1 N N R N N N 115.349 123.870 100.406 0.440  1.216  -0.499 C1  A1LYD 1  
A1LYD C2  C2  C  0 1 N N N N N N 114.655 122.533 100.798 0.531  0.829  -1.987 C2  A1LYD 2  
A1LYD C3  C3  C  0 1 N N N N N N 115.779 122.274 101.813 -0.911 1.355  -2.109 C3  A1LYD 3  
A1LYD C4  C4  C  0 1 N N N N N N 116.163 123.805 99.116  1.039  0.194  0.432  C4  A1LYD 4  
A1LYD C5  C5  C  0 1 N N N N N N 114.561 125.155 100.643 0.911  2.641  -0.204 C5  A1LYD 5  
A1LYD C6  C6  C  0 1 N N N N N N 117.019 124.479 102.315 -2.047 0.844  0.178  C6  A1LYD 6  
A1LYD O1  O1  O  0 1 N N N N N N 117.274 123.280 99.165  0.320  -0.454 1.164  O1  A1LYD 7  
A1LYD N2  N1  N  0 1 N N N N N N 115.701 124.334 97.937  2.372  -0.001 0.452  N2  A1LYD 8  
A1LYD O3  O2  O  0 1 N N N N N N 110.789 123.489 99.469  5.847  5.053  -0.164 O3  A1LYD 9  
A1LYD O4  O3  O  0 1 N N N N N N 111.330 125.571 99.006  5.084  4.000  1.623  O4  A1LYD 10 
A1LYD CL1 CL1 CL 0 0 N N N N N N 119.366 128.465 94.530  0.697  -5.511 -0.165 CL1 A1LYD 11 
A1LYD S1  S1  S  0 1 Y N N N N N 119.912 126.306 100.213 -5.425 1.293  -1.820 S1  A1LYD 12 
A1LYD O2  O4  O  0 1 N N N N N N 116.803 124.496 103.521 -1.826 0.567  1.343  O2  A1LYD 13 
A1LYD N1  N2  N  0 1 N N N N N N 116.204 123.671 101.595 -1.022 1.094  -0.660 N1  A1LYD 14 
A1LYD C7  C7  C  0 1 N N N N N N 114.322 124.647 97.508  3.247  0.837  -0.372 C7  A1LYD 15 
A1LYD C8  C8  C  0 1 N N N N N N 116.734 124.662 96.936  2.947  -1.051 1.296  C8  A1LYD 16 
A1LYD C9  C9  C  0 1 Y N N N N N 118.081 125.328 101.775 -3.429 0.906  -0.312 C9  A1LYD 17 
A1LYD C10 C10 C  0 1 N N N N N N 113.352 123.472 97.477  3.775  2.002  0.468  C10 A1LYD 18 
A1LYD C11 C11 C  0 1 Y N N N N N 118.621 126.475 102.474 -4.582 0.507  0.496  C11 A1LYD 19 
A1LYD C12 C12 C  0 1 Y N N N N N 117.001 126.146 96.768  3.024  -2.338 0.516  C12 A1LYD 20 
A1LYD C13 C13 C  0 1 Y N N N N N 118.701 125.146 100.567 -3.749 1.334  -1.541 C13 A1LYD 21 
A1LYD C14 C14 C  0 1 N N N N N N 111.906 123.902 97.409  4.573  2.954  -0.426 C14 A1LYD 22 
A1LYD C15 C15 C  0 1 Y N N N N N 119.634 127.104 101.724 -5.771 0.668  -0.214 C15 A1LYD 23 
A1LYD C16 C16 C  0 1 Y N N N N N 118.293 127.019 103.726 -4.630 0.015  1.813  C16 A1LYD 24 
A1LYD C17 C17 C  0 1 Y N N N N N 117.943 126.579 95.845  1.961  -3.220 0.532  C17 A1LYD 25 
A1LYD C18 C18 C  0 1 Y N N N N N 116.317 127.098 97.520  4.156  -2.632 -0.221 C18 A1LYD 26 
A1LYD C19 C19 C  0 1 Y N N N N N 120.306 128.236 102.191 -6.988 0.339  0.390  C19 A1LYD 27 
A1LYD C20 C20 C  0 1 N N N N N N 111.297 124.354 98.725  5.187  4.041  0.420  C20 A1LYD 28 
A1LYD C21 C21 C  0 1 Y N N N N N 118.961 128.136 104.185 -5.836 -0.302 2.389  C21 A1LYD 29 
A1LYD C22 C22 C  0 1 Y N N N N N 119.958 128.739 103.422 -7.016 -0.141 1.679  C22 A1LYD 30 
A1LYD C23 C23 C  0 1 Y N N N N N 118.181 127.933 95.688  2.032  -4.401 -0.185 C23 A1LYD 31 
A1LYD C24 C24 C  0 1 Y N N N N N 116.569 128.445 97.343  4.227  -3.812 -0.938 C24 A1LYD 32 
A1LYD C25 C25 C  0 1 Y N N N N N 117.505 128.873 96.429  3.167  -4.698 -0.918 C25 A1LYD 33 
A1LYD H1  H1  H  0 1 N N N N N N 113.659 122.655 101.248 1.260  1.413  -2.548 H1  A1LYD 34 
A1LYD H2  H2  H  0 1 N N N N N N 114.602 121.795 99.984  0.622  -0.244 -2.156 H2  A1LYD 35 
A1LYD H3  H3  H  0 1 N N N N N N 115.434 122.053 102.834 -0.972 2.412  -2.370 H3  A1LYD 36 
A1LYD H4  H4  H  0 1 N N N N N N 116.513 121.517 101.502 -1.557 0.727  -2.721 H4  A1LYD 37 
A1LYD H5  H5  H  0 1 N N N N N N 114.019 125.083 101.598 0.250  3.353  -0.698 H5  A1LYD 38 
A1LYD H6  H6  H  0 1 N N N N N N 115.254 126.009 100.679 0.892  2.815  0.873  H6  A1LYD 39 
A1LYD H7  H7  H  0 1 N N N N N N 113.842 125.300 99.823  1.928  2.773  -0.574 H7  A1LYD 40 
A1LYD H8  H8  H  0 1 N N N N N N 110.448 123.905 100.252 6.287  5.685  0.420  H8  A1LYD 41 
A1LYD H9  H9  H  0 1 N N N N N N 114.372 125.069 96.494  4.085  0.242  -0.734 H9  A1LYD 42 
A1LYD H10 H10 H  0 1 N N N N N N 113.917 125.401 98.199  2.684  1.227  -1.220 H10 A1LYD 43 
A1LYD H11 H11 H  0 1 N N N N N N 116.411 124.259 95.965  3.948  -0.757 1.612  H11 A1LYD 44 
A1LYD H12 H12 H  0 1 N N N N N N 117.673 124.177 97.240  2.317  -1.196 2.174  H12 A1LYD 45 
A1LYD H13 H13 H  0 1 N N N N N N 113.497 122.873 98.388  2.937  2.539  0.913  H13 A1LYD 46 
A1LYD H14 H14 H  0 1 N N N N N N 113.576 122.856 96.594  4.421  1.618  1.257  H14 A1LYD 47 
A1LYD H15 H15 H  0 1 N N N N N N 118.448 124.340 99.895  -3.025 1.666  -2.270 H15 A1LYD 48 
A1LYD H16 H16 H  0 1 N N N N N N 111.834 124.738 96.697  5.362  2.400  -0.934 H16 A1LYD 49 
A1LYD H17 H17 H  0 1 N N N N N N 111.316 123.051 97.037  3.909  3.401  -1.165 H17 A1LYD 50 
A1LYD H18 H18 H  0 1 N N N N N N 117.520 126.565 104.328 -3.716 -0.114 2.373  H18 A1LYD 51 
A1LYD H19 H19 H  0 1 N N N N N N 118.489 125.861 95.251  1.075  -2.989 1.104  H19 A1LYD 52 
A1LYD H20 H20 H  0 1 N N N N N N 115.584 126.781 98.247  4.985  -1.940 -0.236 H20 A1LYD 53 
A1LYD H21 H21 H  0 1 N N N N N N 121.079 128.704 101.600 -7.911 0.462  -0.158 H21 A1LYD 54 
A1LYD H22 H22 H  0 1 N N N N N N 118.707 128.549 105.150 -5.865 -0.679 3.401  H22 A1LYD 55 
A1LYD H23 H23 H  0 1 N N N N N N 120.465 129.614 103.803 -7.960 -0.393 2.139  H23 A1LYD 56 
A1LYD H24 H24 H  0 1 N N N N N N 116.025 129.171 97.929  5.112  -4.041 -1.514 H24 A1LYD 57 
A1LYD H25 H25 H  0 1 N N N N N N 117.704 129.926 96.297  3.223  -5.620 -1.478 H25 A1LYD 58 
# 
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 
A1LYD CL1 C23 SING N N 1  
A1LYD C23 C17 DOUB Y N 2  
A1LYD C23 C25 SING Y N 3  
A1LYD C17 C12 SING Y N 4  
A1LYD C25 C24 DOUB Y N 5  
A1LYD C12 C8  SING N N 6  
A1LYD C12 C18 DOUB Y N 7  
A1LYD C8  N2  SING N N 8  
A1LYD C24 C18 SING Y N 9  
A1LYD C14 C10 SING N N 10 
A1LYD C14 C20 SING N N 11 
A1LYD C10 C7  SING N N 12 
A1LYD C7  N2  SING N N 13 
A1LYD N2  C4  SING N N 14 
A1LYD C20 O4  DOUB N N 15 
A1LYD C20 O3  SING N N 16 
A1LYD C4  O1  DOUB N N 17 
A1LYD C4  C1  SING N N 18 
A1LYD S1  C13 SING Y N 19 
A1LYD S1  C15 SING Y N 20 
A1LYD C1  C5  SING N N 21 
A1LYD C1  C2  SING N N 22 
A1LYD C1  N1  SING N N 23 
A1LYD C13 C9  DOUB Y N 24 
A1LYD C2  C3  SING N N 25 
A1LYD N1  C3  SING N N 26 
A1LYD N1  C6  SING N N 27 
A1LYD C15 C19 DOUB Y N 28 
A1LYD C15 C11 SING Y N 29 
A1LYD C9  C6  SING N N 30 
A1LYD C9  C11 SING Y N 31 
A1LYD C19 C22 SING Y N 32 
A1LYD C6  O2  DOUB N N 33 
A1LYD C11 C16 DOUB Y N 34 
A1LYD C22 C21 DOUB Y N 35 
A1LYD C16 C21 SING Y N 36 
A1LYD C2  H1  SING N N 37 
A1LYD C2  H2  SING N N 38 
A1LYD C3  H3  SING N N 39 
A1LYD C3  H4  SING N N 40 
A1LYD C5  H5  SING N N 41 
A1LYD C5  H6  SING N N 42 
A1LYD C5  H7  SING N N 43 
A1LYD O3  H8  SING N N 44 
A1LYD C7  H9  SING N N 45 
A1LYD C7  H10 SING N N 46 
A1LYD C8  H11 SING N N 47 
A1LYD C8  H12 SING N N 48 
A1LYD C10 H13 SING N N 49 
A1LYD C10 H14 SING N N 50 
A1LYD C13 H15 SING N N 51 
A1LYD C14 H16 SING N N 52 
A1LYD C14 H17 SING N N 53 
A1LYD C16 H18 SING N N 54 
A1LYD C17 H19 SING N N 55 
A1LYD C18 H20 SING N N 56 
A1LYD C19 H21 SING N N 57 
A1LYD C21 H22 SING N N 58 
A1LYD C22 H23 SING N N 59 
A1LYD C24 H24 SING N N 60 
A1LYD C25 H25 SING N N 61 
# 
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 
A1LYD InChI            InChI                1.06  "InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1" 
A1LYD InChIKey         InChI                1.06  MPMKMQHJHDHPBE-RUZDIDTESA-N                                                                                                                                                           
A1LYD SMILES_CANONICAL CACTVS               3.385 "C[C@@]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CCCC(O)=O)Cc4cccc(Cl)c4"                                                                                                                       
A1LYD SMILES           CACTVS               3.385 "C[C]1(CCN1C(=O)c2csc3ccccc23)C(=O)N(CCCC(O)=O)Cc4cccc(Cl)c4"                                                                                                                         
A1LYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(CCN1C(=O)c2csc3c2cccc3)C(=O)N(CCCC(=O)O)Cc4cccc(c4)Cl"                                                                                                                       
A1LYD SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCN1C(=O)c2csc3c2cccc3)C(=O)N(CCCC(=O)O)Cc4cccc(c4)Cl"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1LYD 
_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        "4-[[(2~{R})-1-(1-benzothiophen-3-ylcarbonyl)-2-methyl-azetidin-2-yl]carbonyl-[(3-chlorophenyl)methyl]amino]butanoic 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 
A1LYD "Create component" 2024-02-16 PDBJ 
A1LYD "Initial release"  2025-04-02 RCSB 
A1LYD "Modify synonyms"  2025-11-17 PDBJ 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LYD 
_pdbx_chem_comp_synonyms.name         "4-[[(2~{R})-1-(1-benzothiophen-3-ylcarbonyl)-2-methyl-azetidin-2-yl]carbonyl-[(3-chlorophenyl)methyl]amino]butanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
