data_A1LYV
# 
_chem_comp.id                                    A1LYV 
_chem_comp.name                                  "(2~{S})-2-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 F3 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-07 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        398.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYV 
_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        8YKV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LYV C10 C1  C 0 1 N N S N N N 113.460 97.982  70.879 4.595  0.660  0.300  C10 A1LYV 1  
A1LYV C15 C2  C 0 1 N N N N N N 112.314 98.121  71.836 5.091  0.428  1.704  C15 A1LYV 2  
A1LYV C20 C3  C 0 1 Y N N N N N 118.138 95.810  65.350 -2.615 1.273  0.401  C20 A1LYV 3  
A1LYV C21 C4  C 0 1 Y N N N N N 118.838 96.865  64.797 -3.883 0.727  0.251  C21 A1LYV 4  
A1LYV C22 C5  C 0 1 Y N N N N N 119.166 97.987  65.544 -4.030 -0.613 -0.085 C22 A1LYV 5  
A1LYV C01 C6  C 0 1 Y N N N N N 118.025 97.566  71.143 0.528  -3.839 -0.838 C01 A1LYV 6  
A1LYV C02 C7  C 0 1 Y N N N N N 118.424 97.572  69.815 -0.596 -3.056 -0.652 C02 A1LYV 7  
A1LYV C03 C8  C 0 1 Y N N N N N 117.647 97.004  68.862 -0.442 -1.707 -0.318 C03 A1LYV 8  
A1LYV N04 N1  N 0 1 Y N N N N N 116.525 96.467  69.194 0.763  -1.180 -0.179 N04 A1LYV 9  
A1LYV C05 C9  C 0 1 Y N N N N N 116.132 96.487  70.440 1.861  -1.905 -0.351 C05 A1LYV 10 
A1LYV C06 C10 C 0 1 Y N N N N N 116.832 97.000  71.498 1.778  -3.254 -0.685 C06 A1LYV 11 
A1LYV C07 C11 C 0 1 N N N N N N 114.830 95.825  70.678 3.191  -1.271 -0.186 C07 A1LYV 12 
A1LYV O08 O1  O 0 1 N N N N N N 114.905 94.666  70.631 4.201  -1.929 -0.341 O08 A1LYV 13 
A1LYV N09 N2  N 0 1 N N N N N N 113.580 96.538  70.836 3.280  0.034  0.137  N09 A1LYV 14 
A1LYV C11 C12 C 0 1 N N N N N N 113.194 98.697  69.553 4.479  2.164  0.042  C11 A1LYV 15 
A1LYV C12 C13 C 0 1 N N N N N N 113.505 100.191 69.702 4.101  2.399  -1.398 C12 A1LYV 16 
A1LYV O13 O2  O 0 1 N N N N N N 113.289 101.013 68.782 3.941  1.460  -2.141 O13 A1LYV 17 
A1LYV O14 O3  O 0 1 N N N N N N 113.982 100.616 70.779 3.943  3.651  -1.854 O14 A1LYV 18 
A1LYV O16 O4  O 0 1 N N N N N N 112.288 97.318  72.794 6.283  0.915  2.084  O16 A1LYV 19 
A1LYV O17 O5  O 0 1 N N N N N N 111.423 98.992  71.670 4.416  -0.197 2.488  O17 A1LYV 20 
A1LYV C18 C14 C 0 1 Y N N N N N 118.085 96.988  67.417 -1.642 -0.859 -0.117 C18 A1LYV 21 
A1LYV C19 C15 C 0 1 Y N N N N N 117.761 95.873  66.673 -1.498 0.487  0.216  C19 A1LYV 22 
A1LYV C23 C16 C 0 1 Y N N N N N 118.787 98.048  66.873 -2.916 -1.404 -0.272 C23 A1LYV 23 
A1LYV O24 O6  O 0 1 N N N N N N 119.214 96.787  63.463 -4.982 1.504  0.435  O24 A1LYV 24 
A1LYV C25 C17 C 0 1 N N N N N N 119.385 98.042  62.900 -6.255 0.877  0.265  C25 A1LYV 25 
A1LYV F26 F1  F 0 1 N N N N N N 120.323 97.952  61.912 -7.269 1.814  0.490  F26 A1LYV 26 
A1LYV F27 F2  F 0 1 N N N N N N 118.194 98.462  62.381 -6.360 0.380  -1.038 F27 A1LYV 27 
A1LYV F28 F3  F 0 1 N N N N N N 119.790 98.900  63.881 -6.382 -0.176 1.178  F28 A1LYV 28 
A1LYV H1  H1  H 0 1 N N N N N N 114.362 98.415  71.336 5.296  0.223  -0.410 H1  A1LYV 29 
A1LYV H2  H2  H 0 1 N N N N N N 117.889 94.946  64.752 -2.504 2.316  0.659  H2  A1LYV 30 
A1LYV H3  H3  H 0 1 N N N N N N 119.711 98.803  65.093 -5.017 -1.035 -0.201 H3  A1LYV 31 
A1LYV H4  H4  H 0 1 N N N N N N 118.657 98.009  71.898 0.436  -4.884 -1.092 H4  A1LYV 32 
A1LYV H5  H5  H 0 1 N N N N N N 119.361 98.033  69.539 -1.583 -3.481 -0.764 H5  A1LYV 33 
A1LYV H6  H6  H 0 1 N N N N N N 116.476 96.961  72.517 2.675  -3.840 -0.819 H6  A1LYV 34 
A1LYV H7  H7  H 0 1 N N N N N N 112.743 95.998  70.921 2.474  0.559  0.261  H7  A1LYV 35 
A1LYV H8  H8  H 0 1 N N N N N N 112.138 98.569  69.274 3.713  2.586  0.692  H8  A1LYV 36 
A1LYV H9  H9  H 0 1 N N N N N N 113.835 98.266  68.770 5.436  2.643  0.250  H9  A1LYV 37 
A1LYV H10 H10 H 0 1 N N N N N N 114.111 101.555 70.720 3.700  3.752  -2.784 H10 A1LYV 38 
A1LYV H11 H11 H 0 1 N N N N N N 111.520 97.486  73.328 6.558  0.740  2.994  H11 A1LYV 39 
A1LYV H12 H12 H 0 1 N N N N N N 117.216 95.057  67.124 -0.512 0.913  0.328  H12 A1LYV 40 
A1LYV H13 H13 H 0 1 N N N N N N 119.035 98.909  67.476 -3.031 -2.445 -0.534 H13 A1LYV 41 
# 
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 
A1LYV F26 C25 SING N N 1  
A1LYV F27 C25 SING N N 2  
A1LYV C25 O24 SING N N 3  
A1LYV C25 F28 SING N N 4  
A1LYV O24 C21 SING N N 5  
A1LYV C21 C20 DOUB Y N 6  
A1LYV C21 C22 SING Y N 7  
A1LYV C20 C19 SING Y N 8  
A1LYV C22 C23 DOUB Y N 9  
A1LYV C19 C18 DOUB Y N 10 
A1LYV C23 C18 SING Y N 11 
A1LYV C18 C03 SING N N 12 
A1LYV O13 C12 DOUB N N 13 
A1LYV C03 N04 DOUB Y N 14 
A1LYV C03 C02 SING Y N 15 
A1LYV N04 C05 SING Y N 16 
A1LYV C11 C12 SING N N 17 
A1LYV C11 C10 SING N N 18 
A1LYV C12 O14 SING N N 19 
A1LYV C02 C01 DOUB Y N 20 
A1LYV C05 C07 SING N N 21 
A1LYV C05 C06 DOUB Y N 22 
A1LYV O08 C07 DOUB N N 23 
A1LYV C07 N09 SING N N 24 
A1LYV N09 C10 SING N N 25 
A1LYV C10 C15 SING N N 26 
A1LYV C01 C06 SING Y N 27 
A1LYV O17 C15 DOUB N N 28 
A1LYV C15 O16 SING N N 29 
A1LYV C10 H1  SING N N 30 
A1LYV C20 H2  SING N N 31 
A1LYV C22 H3  SING N N 32 
A1LYV C01 H4  SING N N 33 
A1LYV C02 H5  SING N N 34 
A1LYV C06 H6  SING N N 35 
A1LYV N09 H7  SING N N 36 
A1LYV C11 H8  SING N N 37 
A1LYV C11 H9  SING N N 38 
A1LYV O14 H10 SING N N 39 
A1LYV O16 H11 SING N N 40 
A1LYV C19 H12 SING N N 41 
A1LYV C23 H13 SING N N 42 
# 
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 
A1LYV InChI            InChI                1.06  "InChI=1S/C17H13F3N2O6/c18-17(19,20)28-10-6-4-9(5-7-10)11-2-1-3-12(21-11)15(25)22-13(16(26)27)8-14(23)24/h1-7,13H,8H2,(H,22,25)(H,23,24)(H,26,27)/t13-/m0/s1" 
A1LYV InChIKey         InChI                1.06  TUTOXIPIHTUWDS-ZDUSSCGKSA-N                                                                                                                                   
A1LYV SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@H](NC(=O)c1cccc(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O"                                                                                                     
A1LYV SMILES           CACTVS               3.385 "OC(=O)C[CH](NC(=O)c1cccc(n1)c2ccc(OC(F)(F)F)cc2)C(O)=O"                                                                                                      
A1LYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccc(cc2)OC(F)(F)F"                                                                                                  
A1LYV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)C(=O)NC(CC(=O)O)C(=O)O)c2ccc(cc2)OC(F)(F)F"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1LYV 
_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-[[6-[4-(trifluoromethyloxy)phenyl]pyridin-2-yl]carbonylamino]butanedioic 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 
A1LYV "Create component" 2024-03-07 PDBJ 
A1LYV "Initial release"  2024-05-29 RCSB 
# 
