data_A1B7V
# 
_chem_comp.id                                    A1B7V 
_chem_comp.name                                  "5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H14 Cl2 F2 N2 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                        451.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7V 
_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        9O0W 
_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 
A1B7V C4   C1  C  0 1 Y N N N N N 40.705 14.244 12.512 -4.579 -1.562 -0.054 C4   A1B7V 1  
A1B7V C5   C2  C  0 1 Y N N N N N 41.282 15.490 12.723 -3.710 -2.258 0.785  C5   A1B7V 2  
A1B7V C6   C3  C  0 1 Y N N N N N 40.632 16.601 12.224 -2.496 -1.682 1.123  C6   A1B7V 3  
A1B7V C7   C4  C  0 1 Y N N N N N 39.436 16.464 11.538 -2.192 -0.430 0.610  C7   A1B7V 4  
A1B7V C8   C5  C  0 1 Y N N N N N 38.944 15.181 11.388 -3.104 0.204  -0.219 C8   A1B7V 5  
A1B7V C10  C6  C  0 1 N N N N N N 38.693 17.648 10.973 -0.884 0.235  0.951  C10  A1B7V 6  
A1B7V C13  C7  C  0 1 Y N N N N N 40.335 19.187 8.952  1.608  -1.872 0.298  C13  A1B7V 7  
A1B7V C15  C8  C  0 1 Y N N N N N 42.036 20.634 9.878  2.538  -2.803 2.299  C15  A1B7V 8  
A1B7V C17  C9  C  0 1 Y N N N N N 40.277 21.564 8.564  3.970  -2.240 0.464  C17  A1B7V 9  
A1B7V C21  C10 C  0 1 N N N N N N 37.463 17.096 8.867  0.685  1.004  -0.747 C21  A1B7V 10 
A1B7V C24  C11 C  0 1 Y N N N N N 35.563 18.006 10.247 -0.867 2.793  0.024  C24  A1B7V 11 
A1B7V C26  C12 C  0 1 Y N N N N N 33.731 16.575 10.923 -0.055 4.993  0.522  C26  A1B7V 12 
A1B7V C28  C13 C  0 1 Y N N N N N 35.574 15.674 9.637  1.478  3.306  -0.223 C28  A1B7V 13 
A1B7V O1   O1  O  0 1 N N N N N N 40.944 11.904 12.481 -6.187 -3.258 0.003  O1   A1B7V 14 
A1B7V C2   C14 C  0 1 N N N N N N 41.373 12.971 12.992 -5.880 -2.164 -0.424 C2   A1B7V 15 
A1B7V O3   O2  O  0 1 N N N N N N 42.280 13.073 13.852 -6.724 -1.497 -1.235 O3   A1B7V 16 
A1B7V N9   N1  N  0 1 Y N N N N N 39.549 14.082 11.853 -4.252 -0.363 -0.520 N9   A1B7V 17 
A1B7V N11  N2  N  0 1 N N N N N N 38.551 17.546 9.521  0.088  -0.025 -0.113 N11  A1B7V 18 
A1B7V C12  C15 C  0 1 N N N N N N 39.776 17.804 8.762  0.412  -1.403 -0.490 C12  A1B7V 19 
A1B7V C14  C16 C  0 1 Y N N N N N 41.493 19.373 9.706  1.441  -2.374 1.575  C14  A1B7V 20 
A1B7V C16  C17 C  0 1 Y N N N N N 41.428 21.734 9.306  3.803  -2.731 1.746  C16  A1B7V 21 
A1B7V C18  C18 C  0 1 Y N N N N N 39.729 20.299 8.378  2.872  -1.804 -0.259 C18  A1B7V 22 
A1B7V CL19 CL1 CL 0 0 N N N N N N 38.292 20.080 7.422  3.083  -1.175 -1.863 CL19 A1B7V 23 
A1B7V CL20 CL2 CL 0 0 N N N N N N 39.514 22.961 7.912  5.559  -2.149 -0.231 CL20 A1B7V 24 
A1B7V O22  O3  O  0 1 N N N N N N 37.506 16.793 7.687  1.435  0.791  -1.680 O22  A1B7V 25 
A1B7V C23  C19 C  0 1 Y N N N N N 36.181 16.925 9.617  0.427  2.392  -0.308 C23  A1B7V 26 
A1B7V C25  C20 C  0 1 Y N N N N N 34.362 17.794 10.880 -1.102 4.091  0.435  C25  A1B7V 27 
A1B7V C27  C21 C  0 1 Y N N N N N 34.374 15.539 10.289 1.234  4.600  0.199  C27  A1B7V 28 
A1B7V F29  F1  F  0 1 N N N N N N 33.792 14.309 10.311 2.253  5.481  0.296  F29  A1B7V 29 
A1B7V F30  F2  F  0 1 N N N N N N 33.755 18.846 11.489 -2.356 4.482  0.752  F30  A1B7V 30 
A1B7V H1   H1  H  0 1 N N N N N N 42.213 15.587 13.262 -3.980 -3.231 1.167  H1   A1B7V 31 
A1B7V H2   H2  H  0 1 N N N N N N 41.058 17.583 12.369 -1.802 -2.196 1.771  H2   A1B7V 32 
A1B7V H3   H3  H  0 1 N N N N N N 38.010 15.058 10.861 -2.871 1.179  -0.620 H3   A1B7V 33 
A1B7V H4   H4  H  0 1 N N N N N N 39.247 18.567 11.215 -1.037 1.310  1.049  H4   A1B7V 34 
A1B7V H5   H5  H  0 1 N N N N N N 37.693 17.693 11.428 -0.507 -0.166 1.893  H5   A1B7V 35 
A1B7V H6   H6  H  0 1 N N N N N N 42.937 20.758 10.461 2.407  -3.195 3.297  H6   A1B7V 36 
A1B7V H7   H7  H  0 1 N N N N N N 36.018 18.986 10.237 -1.685 2.091  -0.043 H7   A1B7V 37 
A1B7V H8   H8  H  0 1 N N N N N N 32.785 16.438 11.426 -0.243 6.007  0.842  H8   A1B7V 38 
A1B7V H9   H9  H  0 1 N N N N N N 36.036 14.828 9.150  2.483  3.000  -0.475 H9   A1B7V 39 
A1B7V H10  H10 H  0 1 N N N N N N 42.608 12.209 14.071 -7.562 -1.930 -1.449 H10  A1B7V 40 
A1B7V H11  H11 H  0 1 N N N N N N 39.556 17.664 7.693  0.639  -1.445 -1.555 H11  A1B7V 41 
A1B7V H12  H12 H  0 1 N N N N N N 40.538 17.077 9.078  -0.440 -2.048 -0.274 H12  A1B7V 42 
A1B7V H13  H13 H  0 1 N N N N N N 41.973 18.520 10.163 0.453  -2.430 2.008  H13  A1B7V 43 
A1B7V H14  H14 H  0 1 N N N N N N 41.850 22.719 9.438  4.659  -3.070 2.310  H14  A1B7V 44 
# 
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 
A1B7V CL19 C18 SING N N 1  
A1B7V O22  C21 DOUB N N 2  
A1B7V CL20 C17 SING N N 3  
A1B7V C18  C17 DOUB Y N 4  
A1B7V C18  C13 SING Y N 5  
A1B7V C17  C16 SING Y N 6  
A1B7V C12  C13 SING N N 7  
A1B7V C12  N11 SING N N 8  
A1B7V C21  N11 SING N N 9  
A1B7V C21  C23 SING N N 10 
A1B7V C13  C14 DOUB Y N 11 
A1B7V C16  C15 DOUB Y N 12 
A1B7V N11  C10 SING N N 13 
A1B7V C23  C28 DOUB Y N 14 
A1B7V C23  C24 SING Y N 15 
A1B7V C28  C27 SING Y N 16 
A1B7V C14  C15 SING Y N 17 
A1B7V C24  C25 DOUB Y N 18 
A1B7V C27  F29 SING N N 19 
A1B7V C27  C26 DOUB Y N 20 
A1B7V C25  C26 SING Y N 21 
A1B7V C25  F30 SING N N 22 
A1B7V C10  C7  SING N N 23 
A1B7V C8   C7  DOUB Y N 24 
A1B7V C8   N9  SING Y N 25 
A1B7V C7   C6  SING Y N 26 
A1B7V N9   C4  DOUB Y N 27 
A1B7V C6   C5  DOUB Y N 28 
A1B7V O1   C2  DOUB N N 29 
A1B7V C4   C5  SING Y N 30 
A1B7V C4   C2  SING N N 31 
A1B7V C2   O3  SING N N 32 
A1B7V C5   H1  SING N N 33 
A1B7V C6   H2  SING N N 34 
A1B7V C8   H3  SING N N 35 
A1B7V C10  H4  SING N N 36 
A1B7V C10  H5  SING N N 37 
A1B7V C15  H6  SING N N 38 
A1B7V C24  H7  SING N N 39 
A1B7V C26  H8  SING N N 40 
A1B7V C28  H9  SING N N 41 
A1B7V O3   H10 SING N N 42 
A1B7V C12  H11 SING N N 43 
A1B7V C12  H12 SING N N 44 
A1B7V C14  H13 SING N N 45 
A1B7V C16  H14 SING N N 46 
# 
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 
A1B7V SMILES           ACDLabs              14.52   "OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cn1"                                                                                      
A1B7V InChI            InChI                1.06    "InChI=1S/C21H14Cl2F2N2O3/c22-17-3-1-2-13(19(17)23)11-27(10-12-4-5-18(21(29)30)26-9-12)20(28)14-6-15(24)8-16(25)7-14/h1-9H,10-11H2,(H,29,30)" 
A1B7V InChIKey         InChI                1.06    XEMOPYVMWRMQKB-UHFFFAOYSA-N                                                                                                                   
A1B7V SMILES_CANONICAL CACTVS               3.385   "OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cn1"                                                                                      
A1B7V SMILES           CACTVS               3.385   "OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cn1"                                                                                      
A1B7V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)Cl)CN(Cc2ccc(nc2)C(=O)O)C(=O)c3cc(cc(c3)F)F"                                                                                  
A1B7V SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)Cl)CN(Cc2ccc(nc2)C(=O)O)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 
A1B7V "SYSTEMATIC NAME" ACDLabs              14.52   "5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid"                      
A1B7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[[[2,3-bis(chloranyl)phenyl]methyl-[3,5-bis(fluoranyl)phenyl]carbonyl-amino]methyl]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 
A1B7V "Create component" 2025-04-04 RCSB 
A1B7V "Initial release"  2025-05-21 RCSB 
# 
