data_A1IBY
# 
_chem_comp.id                                    A1IBY 
_chem_comp.name                                  "3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-20 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        246.692 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBY 
_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        9FDW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IBY C11  C1  C  0 1 Y N N N N N -1.379 21.223 8.681  -1.729 1.057  0.003  C11  A1IBY 1  
A1IBY C12  C2  C  0 1 Y N N N N N -1.494 21.839 7.435  -1.867 -0.332 -0.009 C12  A1IBY 2  
A1IBY C13  C3  C  0 1 Y N N N N N -1.835 21.076 6.335  -3.127 -0.897 -0.015 C13  A1IBY 3  
A1IBY C15  C4  C  0 1 Y N N N N N -2.066 19.721 6.433  -4.251 -0.089 -0.009 C15  A1IBY 4  
A1IBY C16  C5  C  0 1 Y N N N N N -1.950 19.114 7.673  -4.120 1.289  0.003  C16  A1IBY 5  
A1IBY C17  C6  C  0 1 Y N N N N N -1.609 19.857 8.791  -2.867 1.865  0.009  C17  A1IBY 6  
A1IBY C2   C7  C  0 1 N N N N N N -1.029 22.019 9.898  -0.383 1.669  0.015  C2   A1IBY 7  
A1IBY C4   C8  C  0 1 N N N N N N -0.961 24.208 10.965 2.047  1.492  0.021  C4   A1IBY 8  
A1IBY C5   C9  C  0 1 Y N N N N N 0.351  24.938 10.823 3.092  0.407  0.011  C5   A1IBY 9  
A1IBY C6   C10 C  0 1 Y N N N N N 1.334  24.866 11.801 3.646  0.002  -1.189 C6   A1IBY 10 
A1IBY C7   C11 C  0 1 Y N N N N N 2.493  25.601 11.628 4.607  -0.997 -1.187 C7   A1IBY 11 
A1IBY C8   C12 C  0 1 Y N N N N N 2.645  26.378 10.499 4.977  -1.555 0.027  C8   A1IBY 12 
A1IBY C9   C13 C  0 1 Y N N N N N 1.621  26.391 9.580  4.379  -1.099 1.187  C9   A1IBY 13 
A1IBY N3   N1  N  0 1 N N N N N N -1.258 23.332 9.841  0.713  0.885  0.009  N3   A1IBY 14 
A1IBY O1   O1  O  0 1 N N N N N N -0.510 21.483 10.879 -0.266 2.878  0.031  O1   A1IBY 15 
A1IBY N10  N2  N  0 1 Y N N N N N 0.485  25.689 9.721  3.473  -0.143 1.148  N10  A1IBY 16 
A1IBY CL14 CL1 CL 0 0 N N N N N N -1.936 21.845 4.774  -3.302 -2.624 -0.031 CL14 A1IBY 17 
A1IBY H1   H1  H  0 1 N N N N N N -1.319 22.900 7.331  -0.991 -0.963 -0.015 H1   A1IBY 18 
A1IBY H2   H2  H  0 1 N N N N N N -2.332 19.143 5.560  -5.235 -0.535 -0.014 H2   A1IBY 19 
A1IBY H3   H3  H  0 1 N N N N N N -2.127 18.053 7.769  -5.001 1.914  0.007  H3   A1IBY 20 
A1IBY H4   H4  H  0 1 N N N N N N -1.521 19.373 9.752  -2.766 2.941  0.023  H4   A1IBY 21 
A1IBY H5   H5  H  0 1 N N N N N N -1.767 24.952 11.050 2.162  2.099  0.919  H5   A1IBY 22 
A1IBY H6   H6  H  0 1 N N N N N N -0.925 23.600 11.881 2.168  2.121  -0.860 H6   A1IBY 23 
A1IBY H7   H7  H  0 1 N N N N N N 1.197  24.250 12.677 3.333  0.459  -2.116 H7   A1IBY 24 
A1IBY H8   H8  H  0 1 N N N N N N 3.274  25.567 12.373 5.056  -1.333 -2.110 H8   A1IBY 25 
A1IBY H9   H9  H  0 1 N N N N N N 3.541  26.959 10.341 5.722  -2.335 0.065  H9   A1IBY 26 
A1IBY H10  H10 H  0 1 N N N N N N 1.737  27.000 8.696  4.665  -1.526 2.137  H10  A1IBY 27 
A1IBY H11  H11 H  0 1 N N N N N N -1.643 23.724 9.006  0.620  -0.080 -0.004 H11  A1IBY 28 
# 
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 
A1IBY CL14 C13 SING N N 1  
A1IBY C13  C15 DOUB Y N 2  
A1IBY C13  C12 SING Y N 3  
A1IBY C15  C16 SING Y N 4  
A1IBY C12  C11 DOUB Y N 5  
A1IBY C16  C17 DOUB Y N 6  
A1IBY C11  C17 SING Y N 7  
A1IBY C11  C2  SING N N 8  
A1IBY C9   N10 DOUB Y N 9  
A1IBY C9   C8  SING Y N 10 
A1IBY N10  C5  SING Y N 11 
A1IBY N3   C2  SING N N 12 
A1IBY N3   C4  SING N N 13 
A1IBY C2   O1  DOUB N N 14 
A1IBY C8   C7  DOUB Y N 15 
A1IBY C5   C4  SING N N 16 
A1IBY C5   C6  DOUB Y N 17 
A1IBY C7   C6  SING Y N 18 
A1IBY C12  H1  SING N N 19 
A1IBY C15  H2  SING N N 20 
A1IBY C16  H3  SING N N 21 
A1IBY C17  H4  SING N N 22 
A1IBY C4   H5  SING N N 23 
A1IBY C4   H6  SING N N 24 
A1IBY C6   H7  SING N N 25 
A1IBY C7   H8  SING N N 26 
A1IBY C8   H9  SING N N 27 
A1IBY C9   H10 SING N N 28 
A1IBY N3   H11 SING N N 29 
# 
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 
A1IBY InChI            InChI                1.06  "InChI=1S/C13H11ClN2O/c14-11-5-3-4-10(8-11)13(17)16-9-12-6-1-2-7-15-12/h1-8H,9H2,(H,16,17)" 
A1IBY InChIKey         InChI                1.06  YVYDSKIWKFBNOT-UHFFFAOYSA-N                                                                 
A1IBY SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(c1)C(=O)NCc2ccccn2"                                                               
A1IBY SMILES           CACTVS               3.385 "Clc1cccc(c1)C(=O)NCc2ccccn2"                                                               
A1IBY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CNC(=O)c2cccc(c2)Cl"                                                             
A1IBY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CNC(=O)c2cccc(c2)Cl"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IBY 
_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        "3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBY "Create component" 2024-05-20 PDBE 
A1IBY "Initial release"  2025-05-28 RCSB 
# 
