data_A1L4V
# 
_chem_comp.id                                    A1L4V 
_chem_comp.name                                  "2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N3 O6 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                    2025-04-25 
_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                        403.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4V 
_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        9JTX 
_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 
A1L4V C10  C1  C 0 1 Y N N N N N 24.267 -24.662 1.505  2.210  -2.640 0.501  C10  A1L4V 1  
A1L4V N12  N1  N 0 1 N N N N N N 24.263 -25.504 3.933  1.126  -0.524 0.149  N12  A1L4V 2  
A1L4V C15  C2  C 0 1 Y N N N N N 27.480 -24.599 2.894  4.443  1.029  -0.346 C15  A1L4V 3  
A1L4V C20  C3  C 0 1 N N N N N N 23.455 -25.834 5.124  0.045  0.218  -0.142 C20  A1L4V 4  
A1L4V C24  C4  C 0 1 N N N N N N 18.119 -24.815 5.780  -4.249 2.734  -0.604 C24  A1L4V 5  
A1L4V C26  C5  C 0 1 N N N N N N 17.616 -25.264 8.022  -5.522 1.369  1.028  C26  A1L4V 6  
A1L4V C02  C6  C 0 1 N N N N N N 21.245 -26.079 6.538  -2.420 0.408  -0.740 C02  A1L4V 7  
A1L4V C03  C7  C 0 1 N N N N N N 21.960 -25.653 5.184  -1.245 -0.412 -0.423 C03  A1L4V 8  
A1L4V C04  C8  C 0 1 N N N N N N 21.338 -25.157 3.932  -1.342 -1.805 -0.385 C04  A1L4V 9  
A1L4V C06  C9  C 0 1 Y N N N N N 22.174 -24.823 2.690  -0.137 -2.577 -0.063 C06  A1L4V 10 
A1L4V C07  C10 C 0 1 Y N N N N N 21.520 -24.345 1.556  -0.179 -3.974 -0.012 C07  A1L4V 11 
A1L4V C08  C11 C 0 1 Y N N N N N 22.219 -24.020 0.392  0.954  -4.678 0.284  C08  A1L4V 12 
A1L4V C09  C12 C 0 1 Y N N N N N 23.612 -24.180 0.370  2.145  -4.016 0.546  C09  A1L4V 13 
A1L4V C11  C13 C 0 1 Y N N N N N 23.566 -24.985 2.669  1.070  -1.902 0.196  C11  A1L4V 14 
A1L4V C14  C14 C 0 1 N N N N N N 26.429 -24.523 4.012  3.165  0.336  -0.744 C14  A1L4V 15 
A1L4V C16  C15 C 0 1 Y N N N N N 27.303 -25.361 1.724  4.720  1.364  0.917  C16  A1L4V 16 
A1L4V C18  C16 C 0 1 Y N N N N N 29.491 -24.091 1.915  6.430  1.941  -0.756 C18  A1L4V 17 
A1L4V C23  C17 C 0 1 N N N N N N 18.799 -24.885 7.133  -4.610 1.312  -0.170 C23  A1L4V 18 
A1L4V C25  C18 C 0 1 N N N N N N 19.269 -23.534 7.654  -5.320 0.593  -1.318 C25  A1L4V 19 
A1L4V N19  N2  N 0 1 Y N N N N N 28.669 -23.936 2.961  5.380  1.350  -1.215 N19  A1L4V 20 
A1L4V N22  N3  N 0 1 N N N N N N 19.970 -25.781 7.259  -3.388 0.584  0.181  N22  A1L4V 21 
A1L4V O01  O1  O 0 1 N N N N N N 21.852 -26.887 7.149  -2.521 0.928  -1.836 O01  A1L4V 22 
A1L4V O05  O2  O 0 1 N N N N N N 19.984 -24.935 3.749  -2.514 -2.424 -0.638 O05  A1L4V 23 
A1L4V O13  O3  O 0 1 N N N N N N 25.671 -25.706 3.963  2.357  0.125  0.415  O13  A1L4V 24 
A1L4V O21  O4  O 0 1 N N N N N N 24.055 -26.235 6.065  0.140  1.432  -0.173 O21  A1L4V 25 
A1L4V O27  O5  O 0 1 N N N N N N 16.650 -25.910 7.549  -6.206 2.347  1.221  O27  A1L4V 26 
A1L4V O28  O6  O 0 1 N N N N N N 17.578 -24.879 9.207  -5.576 0.334  1.881  O28  A1L4V 27 
A1L4V S17  S1  S 0 1 Y N N N N N 28.714 -25.120 0.818  6.299  2.147  0.937  S17  A1L4V 28 
A1L4V H101 H1  H 0 0 N N N N N N 25.339 -24.788 1.482  3.142  -2.135 0.706  H101 A1L4V 29 
A1L4V H242 H2  H 0 0 N N N N N N 17.271 -24.116 5.831  -3.743 3.247  0.214  H242 A1L4V 30 
A1L4V H241 H3  H 0 0 N N N N N N 18.839 -24.464 5.026  -3.589 2.693  -1.471 H241 A1L4V 31 
A1L4V H243 H4  H 0 0 N N N N N N 17.754 -25.814 5.501  -5.159 3.276  -0.865 H243 A1L4V 32 
A1L4V H071 H5  H 0 0 N N N N N N 20.447 -24.223 1.578  -1.104 -4.496 -0.210 H071 A1L4V 33 
A1L4V H081 H6  H 0 0 N N N N N N 21.695 -23.651 -0.478 0.920  -5.757 0.324  H081 A1L4V 34 
A1L4V H091 H7  H 0 0 N N N N N N 24.174 -23.932 -0.518 3.031  -4.585 0.788  H091 A1L4V 35 
A1L4V H142 H8  H 0 0 N N N N N N 25.776 -23.652 3.854  2.622  0.955  -1.458 H142 A1L4V 36 
A1L4V H141 H9  H 0 0 N N N N N N 26.926 -24.436 4.989  3.401  -0.625 -1.202 H141 A1L4V 37 
A1L4V H161 H10 H 0 0 N N N N N N 26.450 -25.969 1.460  4.088  1.186  1.775  H161 A1L4V 38 
A1L4V H181 H11 H 0 0 N N N N N N 30.466 -23.644 1.794  7.271  2.261  -1.354 H181 A1L4V 39 
A1L4V H252 H12 H 0 0 N N N N N N 18.444 -22.809 7.591  -4.660 0.552  -2.185 H252 A1L4V 40 
A1L4V H253 H13 H 0 0 N N N N N N 19.588 -23.636 8.702  -5.577 -0.420 -1.009 H253 A1L4V 41 
A1L4V H251 H14 H 0 0 N N N N N N 20.115 -23.181 7.046  -6.229 1.135  -1.579 H251 A1L4V 42 
A1L4V H221 H15 H 0 0 N N N N N N 19.882 -26.361 8.069  -3.275 0.229  1.077  H221 A1L4V 43 
A1L4V H051 H16 H 0 0 N N N N N N 19.831 -24.619 2.866  -3.223 -1.827 -0.913 H051 A1L4V 44 
A1L4V H1   H17 H 0 1 N N N N N N 16.760 -25.154 9.604  -6.176 0.416  2.635  H1   A1L4V 45 
# 
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 
A1L4V C02 O01  DOUB N N 1  
A1L4V C04 C03  DOUB N N 2  
A1L4V O05 C04  SING N N 3  
A1L4V C06 C04  SING N N 4  
A1L4V C07 C06  DOUB Y N 5  
A1L4V C08 C07  SING Y N 6  
A1L4V C09 C08  DOUB Y N 7  
A1L4V C10 C09  SING Y N 8  
A1L4V C11 C10  DOUB Y N 9  
A1L4V N12 C11  SING N N 10 
A1L4V C14 O13  SING N N 11 
A1L4V C15 C14  SING N N 12 
A1L4V C16 C15  DOUB Y N 13 
A1L4V S17 C16  SING Y N 14 
A1L4V C18 S17  SING Y N 15 
A1L4V N19 C18  DOUB Y N 16 
A1L4V O13 N12  SING N N 17 
A1L4V C20 N12  SING N N 18 
A1L4V O21 C20  DOUB N N 19 
A1L4V C03 C02  SING N N 20 
A1L4V N22 C02  SING N N 21 
A1L4V C23 N22  SING N N 22 
A1L4V C24 C23  SING N N 23 
A1L4V C25 C23  SING N N 24 
A1L4V C26 C23  SING N N 25 
A1L4V O27 C26  DOUB N N 26 
A1L4V O28 C26  SING N N 27 
A1L4V C03 C20  SING N N 28 
A1L4V C06 C11  SING Y N 29 
A1L4V C15 N19  SING Y N 30 
A1L4V C10 H101 SING N N 31 
A1L4V C24 H242 SING N N 32 
A1L4V C24 H241 SING N N 33 
A1L4V C24 H243 SING N N 34 
A1L4V C07 H071 SING N N 35 
A1L4V C08 H081 SING N N 36 
A1L4V C09 H091 SING N N 37 
A1L4V C14 H142 SING N N 38 
A1L4V C14 H141 SING N N 39 
A1L4V C16 H161 SING N N 40 
A1L4V C18 H181 SING N N 41 
A1L4V C25 H252 SING N N 42 
A1L4V C25 H253 SING N N 43 
A1L4V C25 H251 SING N N 44 
A1L4V N22 H221 SING N N 45 
A1L4V O05 H051 SING N N 46 
A1L4V O28 H1   SING N N 47 
# 
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 
A1L4V InChI            InChI                1.06  "InChI=1S/C18H17N3O6S/c1-18(2,17(25)26)20-15(23)13-14(22)11-5-3-4-6-12(11)21(16(13)24)27-7-10-8-28-9-19-10/h3-6,8-9,22H,7H2,1-2H3,(H,20,23)(H,25,26)" 
A1L4V InChIKey         InChI                1.06  ZSGOHVBQHOCPMG-UHFFFAOYSA-N                                                                                                                           
A1L4V SMILES_CANONICAL CACTVS               3.385 "CC(C)(NC(=O)C1=C(O)c2ccccc2N(OCc3cscn3)C1=O)C(O)=O"                                                                                                  
A1L4V SMILES           CACTVS               3.385 "CC(C)(NC(=O)C1=C(O)c2ccccc2N(OCc3cscn3)C1=O)C(O)=O"                                                                                                  
A1L4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)O)NC(=O)C1=C(c2ccccc2N(C1=O)OCc3cscn3)O"                                                                                                  
A1L4V SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)O)NC(=O)C1=C(c2ccccc2N(C1=O)OCc3cscn3)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L4V 
_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-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]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 
A1L4V "Create component" 2024-10-09 PDBJ 
A1L4V "Initial release"  2025-04-30 RCSB 
# 
