data_A1B7U
# 
_chem_comp.id                                    A1B7U 
_chem_comp.name                                  "5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H17 Cl2 F2 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-04 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        480.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7U 
_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        9O0X 
_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 
A1B7U C4   C1  C  0 1 Y N N N N N 40.775 16.240 12.122 2.316  1.352  -0.980 C4   A1B7U 1  
A1B7U C5   C2  C  0 1 Y N N N N N 39.555 16.209 11.454 1.476  1.468  0.112  C5   A1B7U 2  
A1B7U C6   C3  C  0 1 Y N N N N N 39.008 14.972 11.182 2.020  1.615  1.380  C6   A1B7U 3  
A1B7U C8   C4  C  0 1 Y N N N N N 40.748 13.824 12.156 4.171  1.543  0.546  C8   A1B7U 4  
A1B7U C15  C5  C  0 1 Y N N N N N 40.460 19.098 8.895  -2.912 0.100  0.217  C15  A1B7U 5  
A1B7U C17  C6  C  0 1 Y N N N N N 42.168 20.523 9.835  -4.805 -0.505 -1.119 C17  A1B7U 6  
A1B7U C20  C7  C  0 1 Y N N N N N 39.843 20.228 8.367  -3.395 1.392  0.317  C20  A1B7U 7  
A1B7U C26  C8  C  0 1 Y N N N N N 35.742 17.999 10.268 1.111  -3.154 -0.273 C26  A1B7U 8  
A1B7U C28  C9  C  0 1 Y N N N N N 33.846 16.638 10.897 -0.239 -4.977 0.503  C28  A1B7U 9  
A1B7U C1   C10 C  0 1 N N N N N N 43.217 16.259 13.684 4.087  1.361  -3.203 C1   A1B7U 10 
A1B7U N2   N1  N  0 1 N N N N N N 42.598 15.059 13.180 4.579  1.268  -1.827 N2   A1B7U 11 
A1B7U C3   C11 C  0 1 Y N N N N N 41.406 15.046 12.493 3.695  1.387  -0.763 C3   A1B7U 12 
A1B7U N7   N2  N  0 1 Y N N N N N 39.571 13.809 11.511 3.321  1.645  1.562  N7   A1B7U 13 
A1B7U C9   C12 C  0 1 N N N N N N 41.326 12.442 12.380 5.624  1.582  0.798  C9   A1B7U 14 
A1B7U O10  O1  O  0 1 N N N N N N 42.246 12.312 13.222 6.087  1.908  2.021  O10  A1B7U 15 
A1B7U O11  O2  O  0 1 N N N N N N 40.801 11.500 11.718 6.404  1.321  -0.096 O11  A1B7U 16 
A1B7U C12  C13 C  0 1 N N N N N N 38.886 17.467 10.964 -0.019 1.436  -0.074 C12  A1B7U 17 
A1B7U N13  N3  N  0 1 N N N N N N 38.715 17.437 9.511  -0.493 0.053  0.020  N13  A1B7U 18 
A1B7U C14  C14 C  0 1 N N N N N N 39.904 17.706 8.705  -1.620 -0.277 0.896  C14  A1B7U 19 
A1B7U C16  C15 C  0 1 Y N N N N N 41.627 19.267 9.630  -3.617 -0.848 -0.501 C16  A1B7U 20 
A1B7U C18  C16 C  0 1 Y N N N N N 41.553 21.642 9.307  -5.289 0.786  -1.020 C18  A1B7U 21 
A1B7U C19  C17 C  0 1 Y N N N N N 40.392 21.491 8.578  -4.584 1.736  -0.302 C19  A1B7U 22 
A1B7U CL21 CL1 CL 0 0 N N N N N N 38.379 20.034 7.460  -2.510 2.583  1.219  CL21 A1B7U 23 
A1B7U CL22 CL2 CL 0 0 N N N N N N 39.643 22.903 7.924  -5.192 3.357  -0.177 CL22 A1B7U 24 
A1B7U C23  C18 C  0 1 N N N N N N 37.595 17.069 8.853  0.106  -0.915 -0.701 C23  A1B7U 25 
A1B7U O24  O3  O  0 1 N N N N N N 37.613 16.824 7.675  0.747  -0.627 -1.693 O24  A1B7U 26 
A1B7U C25  C19 C  0 1 Y N N N N N 36.316 16.913 9.613  -0.014 -2.329 -0.283 C25  A1B7U 27 
A1B7U C27  C20 C  0 1 Y N N N N N 34.522 17.822 10.883 0.993  -4.474 0.117  C27  A1B7U 28 
A1B7U C29  C21 C  0 1 Y N N N N N 34.442 15.598 10.246 -1.360 -4.164 0.489  C29  A1B7U 29 
A1B7U C30  C22 C  0 1 Y N N N N N 35.656 15.689 9.606  -1.253 -2.842 0.101  C30  A1B7U 30 
A1B7U F31  F1  F  0 1 N N N N N N 33.780 14.417 10.209 -2.560 -4.664 0.856  F31  A1B7U 31 
A1B7U F32  F2  F  0 1 N N N N N N 33.944 18.885 11.493 2.080  -5.276 0.123  F32  A1B7U 32 
A1B7U H1   H1  H  0 1 N N N N N N 41.237 17.188 12.355 1.916  1.232  -1.975 H1   A1B7U 33 
A1B7U H2   H2  H  0 1 N N N N N N 38.059 14.944 10.667 1.363  1.706  2.233  H2   A1B7U 34 
A1B7U H3   H3  H  0 1 N N N N N N 43.076 20.630 10.411 -5.355 -1.246 -1.680 H3   A1B7U 35 
A1B7U H4   H4  H  0 1 N N N N N N 36.241 18.957 10.293 2.072  -2.763 -0.574 H4   A1B7U 36 
A1B7U H5   H5  H  0 1 N N N N N N 32.894 16.530 11.395 -0.327 -6.010 0.807  H5   A1B7U 37 
A1B7U H6   H6  H  0 1 N N N N N N 44.157 16.001 14.193 3.354  0.573  -3.381 H6   A1B7U 38 
A1B7U H7   H7  H  0 1 N N N N N N 43.428 16.942 12.848 3.619  2.333  -3.357 H7   A1B7U 39 
A1B7U H8   H8  H  0 1 N N N N N N 42.538 16.751 14.396 4.920  1.245  -3.896 H8   A1B7U 40 
A1B7U H9   H9  H  0 1 N N N N N N 42.461 14.469 13.975 5.524  1.124  -1.658 H9   A1B7U 41 
A1B7U H10  H10 H  0 1 N N N N N N 42.489 11.396 13.287 7.047  1.921  2.138  H10  A1B7U 42 
A1B7U H11  H11 H  0 1 N N N N N N 39.506 18.334 11.236 -0.495 2.037  0.701  H11  A1B7U 43 
A1B7U H12  H12 H  0 1 N N N N N N 37.899 17.559 11.441 -0.272 1.842  -1.054 H12  A1B7U 44 
A1B7U H13  H13 H  0 1 N N N N N N 39.642 17.578 7.644  -1.527 0.276  1.831  H13  A1B7U 45 
A1B7U H14  H14 H  0 1 N N N N N N 40.683 16.980 8.981  -1.617 -1.347 1.104  H14  A1B7U 46 
A1B7U H15  H15 H  0 1 N N N N N N 42.120 18.402 10.049 -3.239 -1.857 -0.579 H15  A1B7U 47 
A1B7U H16  H16 H  0 1 N N N N N N 41.976 22.623 9.463  -6.217 1.053  -1.504 H16  A1B7U 48 
A1B7U H17  H17 H  0 1 N N N N N N 36.086 14.831 9.110  -2.127 -2.208 0.095  H17  A1B7U 49 
# 
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 
A1B7U CL21 C20 SING N N 1  
A1B7U O24  C23 DOUB N N 2  
A1B7U CL22 C19 SING N N 3  
A1B7U C20  C19 DOUB Y N 4  
A1B7U C20  C15 SING Y N 5  
A1B7U C19  C18 SING Y N 6  
A1B7U C14  C15 SING N N 7  
A1B7U C14  N13 SING N N 8  
A1B7U C23  N13 SING N N 9  
A1B7U C23  C25 SING N N 10 
A1B7U C15  C16 DOUB Y N 11 
A1B7U C18  C17 DOUB Y N 12 
A1B7U N13  C12 SING N N 13 
A1B7U C30  C25 DOUB Y N 14 
A1B7U C30  C29 SING Y N 15 
A1B7U C25  C26 SING Y N 16 
A1B7U C16  C17 SING Y N 17 
A1B7U F31  C29 SING N N 18 
A1B7U C29  C28 DOUB Y N 19 
A1B7U C26  C27 DOUB Y N 20 
A1B7U C27  C28 SING Y N 21 
A1B7U C27  F32 SING N N 22 
A1B7U C12  C5  SING N N 23 
A1B7U C6   C5  DOUB Y N 24 
A1B7U C6   N7  SING Y N 25 
A1B7U C5   C4  SING Y N 26 
A1B7U N7   C8  DOUB Y N 27 
A1B7U O11  C9  DOUB N N 28 
A1B7U C4   C3  DOUB Y N 29 
A1B7U C8   C9  SING N N 30 
A1B7U C8   C3  SING Y N 31 
A1B7U C9   O10 SING N N 32 
A1B7U C3   N2  SING N N 33 
A1B7U N2   C1  SING N N 34 
A1B7U C4   H1  SING N N 35 
A1B7U C6   H2  SING N N 36 
A1B7U C17  H3  SING N N 37 
A1B7U C26  H4  SING N N 38 
A1B7U C28  H5  SING N N 39 
A1B7U C1   H6  SING N N 40 
A1B7U C1   H7  SING N N 41 
A1B7U C1   H8  SING N N 42 
A1B7U N2   H9  SING N N 43 
A1B7U O10  H10 SING N N 44 
A1B7U C12  H11 SING N N 45 
A1B7U C12  H12 SING N N 46 
A1B7U C14  H13 SING N N 47 
A1B7U C14  H14 SING N N 48 
A1B7U C16  H15 SING N N 49 
A1B7U C18  H16 SING N N 50 
A1B7U C30  H17 SING N N 51 
# 
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 
A1B7U SMILES           ACDLabs              14.52   "OC(=O)c1ncc(cc1NC)CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc(F)cc(F)c1"                                                                                                 
A1B7U InChI            InChI                1.06    "InChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32)" 
A1B7U InChIKey         InChI                1.06    OLFOLTQPVNEEKT-UHFFFAOYSA-N                                                                                                                                
A1B7U SMILES_CANONICAL CACTVS               3.385   "CNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cnc1C(O)=O"                                                                                                 
A1B7U SMILES           CACTVS               3.385   "CNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cnc1C(O)=O"                                                                                                 
A1B7U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNc1cc(cnc1C(=O)O)CN(Cc2cccc(c2Cl)Cl)C(=O)c3cc(cc(c3)F)F"                                                                                                 
A1B7U SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNc1cc(cnc1C(=O)O)CN(Cc2cccc(c2Cl)Cl)C(=O)c3cc(cc(c3)F)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 
A1B7U "SYSTEMATIC NAME" ACDLabs              14.52   "5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid"                      
A1B7U "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[[[2,3-bis(chloranyl)phenyl]methyl-[3,5-bis(fluoranyl)phenyl]carbonyl-amino]methyl]-3-(methylamino)pyridine-2-carboxylic 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 
A1B7U "Create component" 2025-04-04 RCSB 
A1B7U "Initial release"  2025-05-21 RCSB 
# 
