data_A1BTF
# 
_chem_comp.id                                    A1BTF 
_chem_comp.name                                  "4-methyl-N~1~-(2-methylphenyl)benzene-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        268.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTF 
_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        7HW5 
_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 
A1BTF N1  N1  N 0 1 N N N N N N 11.675 14.090 18.112 -4.097 2.365  -0.451 N1  A1BTF 1  
A1BTF C4  C1  C 0 1 Y N N N N N 8.202  11.559 25.849 4.485  1.773  0.465  C4  A1BTF 2  
A1BTF C5  C2  C 0 1 Y N N N N N 8.994  12.337 25.019 3.195  1.280  0.429  C5  A1BTF 3  
A1BTF C6  C3  C 0 1 Y N N N N N 9.859  11.724 24.111 2.969  -0.046 0.085  C6  A1BTF 4  
A1BTF C7  C4  C 0 1 N N N N N N 11.887 12.944 23.385 0.619  0.298  -0.052 C7  A1BTF 5  
A1BTF C8  C5  C 0 1 Y N N N N N 12.405 13.958 22.412 -0.762 -0.222 0.021  C8  A1BTF 6  
A1BTF C10 C6  C 0 1 Y N N N N N 13.863 15.823 21.983 -2.278 -2.077 0.261  C10 A1BTF 7  
A1BTF C13 C7  C 0 1 Y N N N N N 12.415 15.042 20.229 -3.142 0.152  -0.019 C13 A1BTF 8  
A1BTF C15 C8  C 0 1 Y N N N N N 11.935 14.053 21.103 -1.844 0.651  -0.088 C15 A1BTF 9  
A1BTF O1  O1  O 0 1 N N N N N N 11.431 16.315 18.461 -5.423 0.658  0.059  O1  A1BTF 10 
A1BTF C14 C9  C 0 1 N N N N N N 11.814 15.183 18.860 -4.296 1.071  -0.133 C14 A1BTF 11 
A1BTF C11 C10 C 0 1 Y N N N N N 13.413 15.938 20.667 -3.353 -1.217 0.159  C11 A1BTF 12 
A1BTF C12 C11 C 0 1 N N N N N N 14.010 16.991 19.769 -4.758 -1.757 0.240  C12 A1BTF 13 
A1BTF C9  C12 C 0 1 Y N N N N N 13.373 14.858 22.842 -0.988 -1.589 0.193  C9  A1BTF 14 
A1BTF O   O2  O 0 1 N N N N N N 12.586 12.549 24.312 0.814  1.489  -0.202 O   A1BTF 15 
A1BTF N   N2  N 0 1 N N N N N N 10.605 12.537 23.213 1.664  -0.548 0.048  N   A1BTF 16 
A1BTF C1  C13 C 0 1 Y N N N N N 9.938  10.321 24.031 4.042  -0.873 -0.222 C1  A1BTF 17 
A1BTF C   C14 C 0 1 N N N N N N 10.871 9.616  23.080 3.801  -2.315 -0.589 C   A1BTF 18 
A1BTF C3  C15 C 0 1 Y N N N N N 8.267  10.188 25.779 5.550  0.948  0.153  C3  A1BTF 19 
A1BTF C2  C16 C 0 1 Y N N N N N 9.118  9.577  24.877 5.329  -0.375 -0.184 C2  A1BTF 20 
A1BTF H14 H1  H 0 1 N N N N N N 11.257 14.154 17.206 -3.197 2.695  -0.605 H14 A1BTF 21 
A1BTF H13 H2  H 0 1 N N N N N N 11.989 13.205 18.456 -4.854 2.967  -0.530 H13 A1BTF 22 
A1BTF H5  H3  H 0 1 N N N N N N 7.532  12.031 26.552 4.661  2.804  0.732  H5  A1BTF 23 
A1BTF H6  H4  H 0 1 N N N N N N 8.942  13.414 25.075 2.363  1.926  0.669  H6  A1BTF 24 
A1BTF H9  H5  H 0 1 N N N N N N 14.617 16.509 22.341 -2.446 -3.135 0.399  H9  A1BTF 25 
A1BTF H15 H6  H 0 1 N N N N N N 11.189 13.354 20.755 -1.675 1.709  -0.225 H15 A1BTF 26 
A1BTF H12 H7  H 0 1 N N N N N N 14.885 16.576 19.247 -5.135 -1.638 1.256  H12 A1BTF 27 
A1BTF H11 H8  H 0 1 N N N N N N 13.260 17.311 19.030 -5.398 -1.210 -0.451 H11 A1BTF 28 
A1BTF H10 H9  H 0 1 N N N N N N 14.321 17.855 20.374 -4.756 -2.815 -0.025 H10 A1BTF 29 
A1BTF H8  H10 H 0 1 N N N N N N 13.745 14.803 23.855 -0.150 -2.267 0.273  H8  A1BTF 30 
A1BTF H7  H11 H 0 1 N N N N N N 10.142 12.836 22.379 1.510  -1.504 0.094  H7  A1BTF 31 
A1BTF H1  H12 H 0 1 N N N N N N 10.357 9.441  22.123 3.817  -2.927 0.312  H1  A1BTF 32 
A1BTF H2  H13 H 0 1 N N N N N N 11.761 10.240 22.909 2.830  -2.409 -1.076 H2  A1BTF 33 
A1BTF H   H14 H 0 1 N N N N N N 11.177 8.652  23.513 4.583  -2.651 -1.271 H   A1BTF 34 
A1BTF H4  H15 H 0 1 N N N N N N 7.651  9.586  26.431 6.558  1.336  0.182  H4  A1BTF 35 
A1BTF H3  H16 H 0 1 N N N N N N 9.148  8.499  24.827 6.163  -1.017 -0.423 H3  A1BTF 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 
A1BTF C   C1  SING N N 1  
A1BTF C1  C2  DOUB Y N 2  
A1BTF C2  C3  SING Y N 3  
A1BTF C3  C4  DOUB Y N 4  
A1BTF C4  C5  SING Y N 5  
A1BTF C5  C6  DOUB Y N 6  
A1BTF C1  C6  SING Y N 7  
A1BTF C6  N   SING N N 8  
A1BTF N   C7  SING N N 9  
A1BTF O   C7  DOUB N N 10 
A1BTF C7  C8  SING N N 11 
A1BTF C8  C9  DOUB Y N 12 
A1BTF C9  C10 SING Y N 13 
A1BTF C10 C11 DOUB Y N 14 
A1BTF C12 C11 SING N N 15 
A1BTF C11 C13 SING Y N 16 
A1BTF C13 C14 SING N N 17 
A1BTF N1  C14 SING N N 18 
A1BTF C14 O1  DOUB N N 19 
A1BTF C15 C13 DOUB Y N 20 
A1BTF C8  C15 SING Y N 21 
A1BTF N1  H14 SING N N 22 
A1BTF N1  H13 SING N N 23 
A1BTF C4  H5  SING N N 24 
A1BTF C5  H6  SING N N 25 
A1BTF C10 H9  SING N N 26 
A1BTF C15 H15 SING N N 27 
A1BTF C12 H12 SING N N 28 
A1BTF C12 H11 SING N N 29 
A1BTF C12 H10 SING N N 30 
A1BTF C9  H8  SING N N 31 
A1BTF N   H7  SING N N 32 
A1BTF C   H1  SING N N 33 
A1BTF C   H2  SING N N 34 
A1BTF C   H   SING N N 35 
A1BTF C3  H4  SING N N 36 
A1BTF C2  H3  SING N N 37 
# 
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 
A1BTF SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1C)c1ccc(C)c(c1)C(N)=O"                                                                            
A1BTF InChI            InChI                1.06    "InChI=1S/C16H16N2O2/c1-10-7-8-12(9-13(10)15(17)19)16(20)18-14-6-4-3-5-11(14)2/h3-9H,1-2H3,(H2,17,19)(H,18,20)" 
A1BTF InChIKey         InChI                1.06    MQPWOZBWSFDFOW-UHFFFAOYSA-N                                                                                     
A1BTF SMILES_CANONICAL CACTVS               3.385   "Cc1ccccc1NC(=O)c2ccc(C)c(c2)C(N)=O"                                                                            
A1BTF SMILES           CACTVS               3.385   "Cc1ccccc1NC(=O)c2ccc(C)c(c2)C(N)=O"                                                                            
A1BTF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1NC(=O)c2ccc(c(c2)C(=O)N)C"                                                                            
A1BTF SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1NC(=O)c2ccc(c(c2)C(=O)N)C"                                                                            
# 
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 
A1BTF "SYSTEMATIC NAME" ACDLabs              14.52   "4-methyl-N~1~-(2-methylphenyl)benzene-1,3-dicarboxamide"  
A1BTF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methyl-~{N}1-(2-methylphenyl)benzene-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BTF "Create component" 2025-01-15 RCSB 
A1BTF "Initial release"  2025-02-26 RCSB 
# 
