data_A1A7L
# 
_chem_comp.id                                    A1A7L 
_chem_comp.name                                  "(3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 F2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        346.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7L 
_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        7HHV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A7L N2  N1  N 0 1 Y N N N N N -45.522 -29.084 7.314  -3.833 2.496  0.452  N2  A1A7L 1  
A1A7L C3  C1  C 0 1 N N R N N N -45.034 -29.790 1.186  0.984  -1.291 -0.349 C3  A1A7L 2  
A1A7L C6  C2  C 0 1 Y N N N N N -48.454 -28.798 4.530  -3.873 -1.290 -1.017 C6  A1A7L 3  
A1A7L C9  C3  C 0 1 Y N N N N N -46.604 -28.968 6.573  -4.045 1.282  -0.041 C9  A1A7L 4  
A1A7L C12 C4  C 0 1 Y N N N N N -43.520 -27.773 0.926  1.873  1.010  0.071  C12 A1A7L 5  
A1A7L C14 C5  C 0 1 Y N N N N N -44.089 -25.929 -0.544 4.126  1.603  -0.494 C14 A1A7L 6  
A1A7L C1  C6  C 0 1 N N N N N N -43.985 -31.757 2.475  0.886  -1.250 2.129  C1  A1A7L 7  
A1A7L C10 C7  C 0 1 Y N N N N N -44.507 -29.249 6.442  -2.538 2.672  0.666  C10 A1A7L 8  
A1A7L C11 C8  C 0 1 Y N N N N N -44.710 -28.437 0.565  2.092  -0.271 -0.398 C11 A1A7L 9  
A1A7L C13 C9  C 0 1 Y N N N N N -43.209 -26.526 0.368  2.887  1.948  0.021  C13 A1A7L 10 
A1A7L C15 C10 C 0 1 Y N N N N N -45.297 -26.567 -0.904 4.348  0.318  -0.958 C15 A1A7L 11 
A1A7L C16 C11 C 0 1 Y N N N N N -45.608 -27.824 -0.348 3.330  -0.619 -0.913 C16 A1A7L 12 
A1A7L C2  C12 C 0 1 N N N N N N -43.875 -30.816 1.263  1.117  -2.128 0.926  C2  A1A7L 13 
A1A7L C4  C13 C 0 1 N N N N N N -46.727 -29.113 2.791  -1.422 -1.266 -0.731 C4  A1A7L 14 
A1A7L C5  C14 C 0 1 Y N N N N N -47.123 -28.986 4.221  -2.738 -0.614 -0.627 C5  A1A7L 15 
A1A7L C7  C15 C 0 1 Y N N N N N -48.884 -28.691 5.870  -5.123 -0.670 -0.918 C7  A1A7L 16 
A1A7L C8  C16 C 0 1 Y N N N N N -47.973 -28.771 6.887  -5.213 0.601  -0.436 C8  A1A7L 17 
A1A7L F1  F1  F 0 1 N N N N N N -43.781 -24.722 -1.070 5.116  2.520  -0.542 F1  A1A7L 18 
A1A7L F2  F2  F 0 1 N N N N N N -46.768 -28.441 -0.712 3.545  -1.873 -1.367 F2  A1A7L 19 
A1A7L N1  N2  N 0 1 N N N N N N -45.519 -29.587 2.531  -0.311 -0.606 -0.350 N1  A1A7L 20 
A1A7L N3  N3  N 0 1 Y N N N N N -44.859 -29.239 5.182  -1.883 1.587  0.321  N3  A1A7L 21 
A1A7L N4  N4  N 0 1 Y N N N N N -46.219 -29.066 5.237  -2.831 0.665  -0.143 N4  A1A7L 22 
A1A7L O1  O1  O 0 1 N N N N N N -44.749 -32.744 2.330  0.506  -0.112 1.982  O1  A1A7L 23 
A1A7L O2  O2  O 0 1 N N N N N N -47.516 -28.826 1.901  -1.338 -2.401 -1.161 O2  A1A7L 24 
A1A7L O3  O3  O 0 1 N N N N N N -43.323 -31.464 3.511  1.102  -1.732 3.363  O3  A1A7L 25 
A1A7L H1  H1  H 0 1 N N N N N N -45.837 -30.247 0.588  1.051  -1.944 -1.220 H1  A1A7L 26 
A1A7L H5  H2  H 0 1 N N N N N N -49.180 -28.732 3.733  -3.798 -2.298 -1.398 H5  A1A7L 27 
A1A7L H9  H3  H 0 1 N N N N N N -42.845 -28.228 1.636  0.908  1.280  0.472  H9  A1A7L 28 
A1A7L H8  H4  H 0 1 N N N N N N -43.483 -29.379 6.759  -2.090 3.571  1.064  H8  A1A7L 29 
A1A7L H10 H5  H 0 1 N N N N N N -42.292 -26.025 0.641  2.713  2.950  0.383  H10 A1A7L 30 
A1A7L H11 H6  H 0 1 N N N N N N -45.976 -26.096 -1.599 5.313  0.049  -1.360 H11 A1A7L 31 
A1A7L H3  H7  H 0 1 N N N N N N -43.883 -31.423 0.346  0.378  -2.929 0.913  H3  A1A7L 32 
A1A7L H2  H8  H 0 1 N N N N N N -42.924 -30.267 1.331  2.118  -2.557 0.976  H2  A1A7L 33 
A1A7L H6  H9  H 0 1 N N N N N N -49.931 -28.546 6.092  -6.015 -1.198 -1.223 H6  A1A7L 34 
A1A7L H7  H10 H 0 1 N N N N N N -48.292 -28.685 7.915  -6.175 1.085  -0.357 H7  A1A7L 35 
A1A7L H4  H11 H 0 1 N N N N N N -44.918 -29.814 3.297  -0.368 0.323  -0.077 H4  A1A7L 36 
A1A7L H12 H12 H 0 1 N N N N N N -43.487 -32.112 4.186  0.940  -1.131 4.103  H12 A1A7L 37 
# 
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 
A1A7L F1  C14 SING N N 1  
A1A7L C15 C14 DOUB Y N 2  
A1A7L C15 C16 SING Y N 3  
A1A7L F2  C16 SING N N 4  
A1A7L C14 C13 SING Y N 5  
A1A7L C16 C11 DOUB Y N 6  
A1A7L C13 C12 DOUB Y N 7  
A1A7L C11 C12 SING Y N 8  
A1A7L C11 C3  SING N N 9  
A1A7L C3  C2  SING N N 10 
A1A7L C3  N1  SING N N 11 
A1A7L C2  C1  SING N N 12 
A1A7L O2  C4  DOUB N N 13 
A1A7L O1  C1  DOUB N N 14 
A1A7L C1  O3  SING N N 15 
A1A7L N1  C4  SING N N 16 
A1A7L C4  C5  SING N N 17 
A1A7L C5  C6  DOUB Y N 18 
A1A7L C5  N4  SING Y N 19 
A1A7L C6  C7  SING Y N 20 
A1A7L N3  N4  SING Y N 21 
A1A7L N3  C10 DOUB Y N 22 
A1A7L N4  C9  SING Y N 23 
A1A7L C7  C8  DOUB Y N 24 
A1A7L C10 N2  SING Y N 25 
A1A7L C9  C8  SING Y N 26 
A1A7L C9  N2  DOUB Y N 27 
A1A7L C3  H1  SING N N 28 
A1A7L C6  H5  SING N N 29 
A1A7L C12 H9  SING N N 30 
A1A7L C10 H8  SING N N 31 
A1A7L C13 H10 SING N N 32 
A1A7L C15 H11 SING N N 33 
A1A7L C2  H3  SING N N 34 
A1A7L C2  H2  SING N N 35 
A1A7L C7  H6  SING N N 36 
A1A7L C8  H7  SING N N 37 
A1A7L N1  H4  SING N N 38 
A1A7L O3  H12 SING N N 39 
# 
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 
A1A7L SMILES           ACDLabs              14.52   "Fc1ccc(c(F)c1)C(CC(=O)O)NC(=O)c1cccc2ncnn12"                                                                                                   
A1A7L InChI            InChI                1.06    "InChI=1S/C16H12F2N4O3/c17-9-4-5-10(11(18)6-9)12(7-15(23)24)21-16(25)13-2-1-3-14-19-8-20-22(13)14/h1-6,8,12H,7H2,(H,21,25)(H,23,24)/t12-/m1/s1" 
A1A7L InChIKey         InChI                1.06    ZJZYKBDPQQENBV-GFCCVEGCSA-N                                                                                                                     
A1A7L SMILES_CANONICAL CACTVS               3.385   "OC(=O)C[C@@H](NC(=O)c1cccc2ncnn12)c3ccc(F)cc3F"                                                                                                
A1A7L SMILES           CACTVS               3.385   "OC(=O)C[CH](NC(=O)c1cccc2ncnn12)c3ccc(F)cc3F"                                                                                                  
A1A7L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(n2c(c1)ncn2)C(=O)N[C@H](CC(=O)O)c3ccc(cc3F)F"                                                                                             
A1A7L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(n2c(c1)ncn2)C(=O)NC(CC(=O)O)c3ccc(cc3F)F"                                                                                                 
# 
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 
A1A7L "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid"    
A1A7L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-[2,4-bis(fluoranyl)phenyl]-3-([1,2,4]triazolo[1,5-a]pyridin-5-ylcarbonylamino)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 
A1A7L "Create component" 2024-09-17 RCSB 
A1A7L "Initial release"  2025-08-20 RCSB 
# 
