data_A1BXE
# 
_chem_comp.id                                    A1BXE 
_chem_comp.name                                  "N-(5-amino-2-methylphenyl)-3-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        240.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXE 
_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        7I1L 
_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 
A1BXE N1  N1  N 0 1 N N N N N N -8.488 4.213 -13.301 -0.412 0.659  -0.310 N1  A1BXE 1  
A1BXE C4  C1  C 0 1 Y N N N N N -8.852 4.098 -17.611 3.705  1.613  -0.552 C4  A1BXE 2  
A1BXE C5  C2  C 0 1 Y N N N N N -8.826 4.167 -16.229 2.359  1.318  -0.479 C5  A1BXE 3  
A1BXE C6  C3  C 0 1 Y N N N N N -7.705 4.673 -15.575 1.947  0.048  -0.071 C6  A1BXE 4  
A1BXE C7  C4  C 0 1 Y N N N N N -6.620 5.104 -16.338 2.900  -0.915 0.260  C7  A1BXE 5  
A1BXE C8  C5  C 0 1 N N N N N N -7.563 4.809 -14.089 0.506  -0.274 0.010  C8  A1BXE 6  
A1BXE C10 C6  C 0 1 Y N N N N N -8.382 3.178 -11.094 -2.256 -0.897 -0.360 C10 A1BXE 7  
A1BXE C13 C7  C 0 1 Y N N N N N -8.755 5.654 -9.887  -3.988 1.128  0.413  C13 A1BXE 8  
A1BXE C15 C8  C 0 1 N N N N N N -8.899 6.835 -12.095 -2.121 2.793  0.473  C15 A1BXE 9  
A1BXE C1  C9  C 0 1 N N N N N N -5.440 5.500 -18.522 5.274  -1.647 0.540  C1  A1BXE 10 
A1BXE C2  C10 C 0 1 Y N N N N N -6.634 5.041 -17.726 4.243  -0.608 0.183  C2  A1BXE 11 
A1BXE C3  C11 C 0 1 Y N N N N N -7.760 4.527 -18.347 4.645  0.651  -0.227 C3  A1BXE 12 
A1BXE O1  O1  O 0 1 N N N N N N -6.635 5.459 -13.624 0.150  -1.380 0.365  O1  A1BXE 13 
A1BXE C9  C12 C 0 1 Y N N N N N -8.544 4.322 -11.873 -1.773 0.386  -0.144 C9  A1BXE 14 
A1BXE C11 C13 C 0 1 Y N N N N N -8.411 3.273 -9.707  -3.608 -1.164 -0.193 C11 A1BXE 15 
A1BXE C12 C14 C 0 1 Y N N N N N -8.602 4.521 -9.112  -4.472 -0.147 0.194  C12 A1BXE 16 
A1BXE C14 C15 C 0 1 Y N N N N N -8.729 5.585 -11.283 -2.644 1.399  0.238  C14 A1BXE 17 
A1BXE N2  N2  N 0 1 N N N N N N -8.261 2.145 -8.922  -4.098 -2.452 -0.415 N2  A1BXE 18 
A1BXE H1  H1  H 0 1 N N N N N N -9.186 3.654 -13.749 -0.128 1.521  -0.653 H1  A1BXE 19 
A1BXE H2  H2  H 0 1 N N N N N N -9.724 3.709 -18.116 4.025  2.595  -0.868 H2  A1BXE 20 
A1BXE H3  H3  H 0 1 N N N N N N -9.677 3.828 -15.656 1.626  2.069  -0.737 H3  A1BXE 21 
A1BXE H4  H4  H 0 1 N N N N N N -5.747 5.497 -15.838 2.588  -1.899 0.577  H4  A1BXE 22 
A1BXE H5  H5  H 0 1 N N N N N N -8.234 2.218 -11.567 -1.582 -1.685 -0.661 H5  A1BXE 23 
A1BXE H6  H6  H 0 1 N N N N N N -8.897 6.610 -9.406  -4.662 1.916  0.714  H6  A1BXE 24 
A1BXE H7  H7  H 0 1 N N N N N N -9.967 6.994 -12.305 -2.161 3.358  -0.458 H7  A1BXE 25 
A1BXE H8  H8  H 0 1 N N N N N N -8.504 7.694 -11.533 -2.733 3.289  1.226  H8  A1BXE 26 
A1BXE H9  H9  H 0 1 N N N N N N -8.351 6.734 -13.043 -1.089 2.740  0.821  H9  A1BXE 27 
A1BXE H10 H10 H 0 1 N N N N N N -5.548 6.568 -18.764 5.540  -2.217 -0.351 H10 A1BXE 28 
A1BXE H11 H11 H 0 1 N N N N N N -4.525 5.349 -17.930 6.163  -1.156 0.936  H11 A1BXE 29 
A1BXE H12 H12 H 0 1 N N N N N N -5.375 4.918 -19.453 4.866  -2.320 1.293  H12 A1BXE 30 
A1BXE H13 H13 H 0 1 N N N N N N -7.787 4.459 -19.425 5.698  0.885  -0.290 H13 A1BXE 31 
A1BXE H14 H14 H 0 1 N N N N N N -8.630 4.602 -8.035  -5.523 -0.356 0.332  H14 A1BXE 32 
A1BXE H15 H15 H 0 1 N N N N N N -8.308 2.401 -7.957  -3.494 -3.161 -0.686 H15 A1BXE 33 
A1BXE H16 H16 H 0 1 N N N N N N -8.992 1.495 -9.130  -5.043 -2.638 -0.299 H16 A1BXE 34 
# 
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 
A1BXE C1  C2  SING N N 1  
A1BXE C3  C2  DOUB Y N 2  
A1BXE C3  C4  SING Y N 3  
A1BXE C2  C7  SING Y N 4  
A1BXE C4  C5  DOUB Y N 5  
A1BXE C7  C6  DOUB Y N 6  
A1BXE C5  C6  SING Y N 7  
A1BXE C6  C8  SING N N 8  
A1BXE C8  O1  DOUB N N 9  
A1BXE C8  N1  SING N N 10 
A1BXE N1  C9  SING N N 11 
A1BXE C15 C14 SING N N 12 
A1BXE C9  C14 DOUB Y N 13 
A1BXE C9  C10 SING Y N 14 
A1BXE C14 C13 SING Y N 15 
A1BXE C10 C11 DOUB Y N 16 
A1BXE C13 C12 DOUB Y N 17 
A1BXE C11 C12 SING Y N 18 
A1BXE C11 N2  SING N N 19 
A1BXE N1  H1  SING N N 20 
A1BXE C4  H2  SING N N 21 
A1BXE C5  H3  SING N N 22 
A1BXE C7  H4  SING N N 23 
A1BXE C10 H5  SING N N 24 
A1BXE C13 H6  SING N N 25 
A1BXE C15 H7  SING N N 26 
A1BXE C15 H8  SING N N 27 
A1BXE C15 H9  SING N N 28 
A1BXE C1  H10 SING N N 29 
A1BXE C1  H11 SING N N 30 
A1BXE C1  H12 SING N N 31 
A1BXE C3  H13 SING N N 32 
A1BXE C12 H14 SING N N 33 
A1BXE N2  H15 SING N N 34 
A1BXE N2  H16 SING N N 35 
# 
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 
A1BXE SMILES           ACDLabs              14.52   "O=C(Nc1cc(N)ccc1C)c1cccc(C)c1"                                                                     
A1BXE InChI            InChI                1.06    "InChI=1S/C15H16N2O/c1-10-4-3-5-12(8-10)15(18)17-14-9-13(16)7-6-11(14)2/h3-9H,16H2,1-2H3,(H,17,18)" 
A1BXE InChIKey         InChI                1.06    ICWQDRXFBRYVRL-UHFFFAOYSA-N                                                                         
A1BXE SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(c1)C(=O)Nc2cc(N)ccc2C"                                                                     
A1BXE SMILES           CACTVS               3.385   "Cc1cccc(c1)C(=O)Nc2cc(N)ccc2C"                                                                     
A1BXE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)C(=O)Nc2cc(ccc2C)N"                                                                     
A1BXE SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)C(=O)Nc2cc(ccc2C)N"                                                                     
# 
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 
A1BXE "SYSTEMATIC NAME" ACDLabs              14.52   "N-(5-amino-2-methylphenyl)-3-methylbenzamide"       
A1BXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(5-azanyl-2-methyl-phenyl)-3-methyl-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 
A1BXE "Create component" 2025-02-20 RCSB 
A1BXE "Initial release"  2025-03-05 RCSB 
# 
