data_A1B9N
# 
_chem_comp.id                                    A1B9N 
_chem_comp.name                                  "3-(aminomethyl)-5-chloro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        328.756 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9N 
_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        7I9P 
_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 
A1B9N N1  N1  N  0 1 N N N N N N -9.217  5.085 -13.928 -0.018 1.287  0.255  N1  A1B9N 1  
A1B9N N3  N2  N  0 1 Y N N N N N -9.679  9.822 -9.498  -5.325 -2.292 -1.053 N3  A1B9N 2  
A1B9N C4  C1  C  0 1 Y N N N N N -9.923  5.224 -16.707 2.768  0.957  -0.267 C4  A1B9N 3  
A1B9N C5  C2  C  0 1 Y N N N N N -8.655  5.542 -16.233 1.977  -0.126 0.120  C5  A1B9N 4  
A1B9N C6  C3  C  0 1 N N N N N N -8.436  5.795 -14.776 0.536  0.065  0.386  C6  A1B9N 5  
A1B9N C7  C4  C  0 1 Y N N N N N -9.198  5.156 -12.509 -1.399 1.448  0.401  C7  A1B9N 6  
A1B9N C8  C5  C  0 1 Y N N N N N -9.221  3.993 -11.749 -1.908 2.620  0.948  C8  A1B9N 7  
A1B9N C10 C6  C  0 1 Y N N N N N -9.064  5.300 -9.737  -4.137 1.782  0.698  C10 A1B9N 8  
A1B9N C13 C7  C  0 1 Y N N N N N -9.117  6.394 -11.876 -2.262 0.441  -0.004 C13 A1B9N 9  
A1B9N O   O1  O  0 1 N N N N N N -7.603  6.614 -14.396 -0.150 -0.880 0.723  O   A1B9N 10 
A1B9N C3  C8  C  0 1 Y N N N N N -10.113 5.073 -18.065 4.113  0.770  -0.520 C3  A1B9N 11 
A1B9N CL  CL1 CL 0 0 N N N N N N -11.727 4.798 -18.670 5.099  2.116  -1.001 CL  A1B9N 12 
A1B9N C2  C9  C  0 1 Y N N N N N -9.070  5.193 -18.961 4.676  -0.488 -0.389 C2  A1B9N 13 
A1B9N C14 C10 C  0 1 Y N N N N N -7.596  5.674 -17.129 2.553  -1.391 0.254  C14 A1B9N 14 
A1B9N C1  C11 C  0 1 Y N N N N N -7.794  5.494 -18.493 3.897  -1.565 -0.006 C1  A1B9N 15 
A1B9N C   C12 C  0 1 N N N N N N -6.630  5.609 -19.447 4.518  -2.931 0.133  C   A1B9N 16 
A1B9N N   N3  N  0 1 N N N N N N -6.753  6.831 -20.248 5.007  -3.109 1.507  N   A1B9N 17 
A1B9N C11 C13 C  0 1 Y N N N N N -9.068  6.475 -10.488 -3.636 0.606  0.144  C11 A1B9N 18 
A1B9N C9  C14 C  0 1 Y N N N N N -9.150  4.070 -10.366 -3.272 2.782  1.095  C9  A1B9N 19 
A1B9N C12 C15 C  0 1 Y N N N N N -9.168  7.793 -9.824  -4.565 -0.470 -0.283 C12 A1B9N 20 
A1B9N N5  N4  N  0 1 Y N N N N N -9.052  7.939 -8.508  -5.881 -0.454 -0.199 N5  A1B9N 21 
A1B9N N4  N5  N  0 1 Y N N N N N -9.395  9.214 -8.370  -6.320 -1.569 -0.673 N4  A1B9N 22 
A1B9N N2  N6  N  0 1 Y N N N N N -9.529  8.930 -10.456 -4.230 -1.648 -0.829 N2  A1B9N 23 
A1B9N H7  H1  H  0 1 N N N N N N -9.870  4.450 -14.340 0.543  2.055  0.062  H7  A1B9N 24 
A1B9N H6  H2  H  0 1 N N N N N N -10.748 5.097 -16.021 2.328  1.937  -0.373 H6  A1B9N 25 
A1B9N H8  H3  H  0 1 N N N N N N -9.294  3.031 -12.234 -1.235 3.405  1.260  H8  A1B9N 26 
A1B9N H10 H4  H  0 1 N N N N N N -8.994  5.350 -8.660  -5.203 1.913  0.813  H10 A1B9N 27 
A1B9N H11 H5  H  0 1 N N N N N N -9.092  7.298 -12.467 -1.870 -0.469 -0.433 H11 A1B9N 28 
A1B9N H5  H6  H  0 1 N N N N N N -9.243  5.054 -20.018 5.728  -0.629 -0.588 H5  A1B9N 29 
A1B9N H12 H7  H  0 1 N N N N N N -6.611  5.919 -16.760 1.947  -2.233 0.554  H12 A1B9N 30 
A1B9N H3  H8  H  0 1 N N N N N N -6.620  4.735 -20.115 3.773  -3.694 -0.089 H3  A1B9N 31 
A1B9N H4  H9  H  0 1 N N N N N N -5.692  5.643 -18.874 5.352  -3.023 -0.564 H4  A1B9N 32 
A1B9N H1  H10 H  0 1 N N N N N N -5.978  6.898 -20.876 4.266  -2.964 2.176  H1  A1B9N 33 
A1B9N H13 H11 H  0 1 N N N N N N -7.605  6.802 -20.771 5.429  -4.018 1.626  H13 A1B9N 34 
A1B9N H9  H13 H  0 1 N N N N N N -9.162  3.165 -9.777  -3.663 3.694  1.521  H9  A1B9N 35 
A1B9N H   H14 H  0 1 N N N N N N -9.434  9.672 -7.482  -7.254 -1.824 -0.733 H   A1B9N 36 
# 
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 
A1B9N N   C   SING N N 1  
A1B9N C   C1  SING N N 2  
A1B9N C1  C2  SING Y N 3  
A1B9N C2  C3  DOUB Y N 4  
A1B9N CL  C3  SING N N 5  
A1B9N C3  C4  SING Y N 6  
A1B9N C4  C5  DOUB Y N 7  
A1B9N C5  C6  SING N N 8  
A1B9N C6  O   DOUB N N 9  
A1B9N N1  C6  SING N N 10 
A1B9N C7  N1  SING N N 11 
A1B9N C7  C8  DOUB Y N 12 
A1B9N C8  C9  SING Y N 13 
A1B9N C9  C10 DOUB Y N 14 
A1B9N C10 C11 SING Y N 15 
A1B9N C12 C11 SING N N 16 
A1B9N C12 N2  SING Y N 17 
A1B9N N2  N3  DOUB Y N 18 
A1B9N N3  N4  SING Y N 19 
A1B9N N4  N5  SING Y N 20 
A1B9N N5  C12 DOUB Y N 21 
A1B9N C11 C13 DOUB Y N 22 
A1B9N C13 C7  SING Y N 23 
A1B9N C14 C5  SING Y N 24 
A1B9N C1  C14 DOUB Y N 25 
A1B9N N1  H7  SING N N 26 
A1B9N C4  H6  SING N N 27 
A1B9N C8  H8  SING N N 28 
A1B9N C10 H10 SING N N 29 
A1B9N C13 H11 SING N N 30 
A1B9N C2  H5  SING N N 31 
A1B9N C14 H12 SING N N 32 
A1B9N C   H3  SING N N 33 
A1B9N C   H4  SING N N 34 
A1B9N N   H1  SING N N 35 
A1B9N N   H13 SING N N 36 
A1B9N C9  H9  SING N N 37 
A1B9N N4  H   SING N N 38 
# 
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 
A1B9N SMILES           ACDLabs              14.52   "NCc1cc(cc(Cl)c1)C(=O)Nc1cccc(c1)c1n[NH]nn1"                                                                                       
A1B9N InChI            InChI                1.06    "InChI=1S/C15H13ClN6O/c16-12-5-9(8-17)4-11(6-12)15(23)18-13-3-1-2-10(7-13)14-19-21-22-20-14/h1-7H,8,17H2,(H,18,23)(H,19,20,21,22)" 
A1B9N InChIKey         InChI                1.06    GXTYEIDOIJJIOR-UHFFFAOYSA-N                                                                                                        
A1B9N SMILES_CANONICAL CACTVS               3.385   "NCc1cc(Cl)cc(c1)C(=O)Nc2cccc(c2)c3n[nH]nn3"                                                                                       
A1B9N SMILES           CACTVS               3.385   "NCc1cc(Cl)cc(c1)C(=O)Nc2cccc(c2)c3n[nH]nn3"                                                                                       
A1B9N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=O)c2cc(cc(c2)Cl)CN)c3n[nH]nn3"                                                                                     
A1B9N SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=O)c2cc(cc(c2)Cl)CN)c3n[nH]nn3"                                                                                     
# 
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 
A1B9N "SYSTEMATIC NAME" ACDLabs              14.52   "3-(aminomethyl)-5-chloro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide"                  
A1B9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(aminomethyl)-5-chloranyl-~{N}-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]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 
A1B9N "Create component" 2025-04-11 RCSB 
A1B9N "Initial release"  2025-04-23 RCSB 
# 
