data_978
# 
_chem_comp.id                                    978 
_chem_comp.name                                  "N-[4-(3-methylbenzamido)phenyl]-5-nitrofuran-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-14 
_chem_comp.pdbx_modified_date                    2026-04-03 
_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                        365.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     978 
_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        8PQN 
_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 
978 C11 C1  C 0  1 Y N N N N N 33.894 19.140 16.780 -1.242 0.552  0.246  C11 978 1  
978 C12 C2  C 0  1 Y N N N N N 33.118 20.501 18.587 -1.052 -1.845 0.312  C12 978 2  
978 C13 C3  C 0  1 Y N N N N N 32.768 19.367 19.318 0.315  -1.741 0.156  C13 978 3  
978 C14 C4  C 0  1 Y N N N N N 33.538 17.999 17.516 0.125  0.656  0.089  C14 978 4  
978 C15 C5  C 0  1 N N N N N N 31.243 16.827 19.410 2.962  0.642  0.449  C15 978 5  
978 C16 C6  C 0  1 Y N N N N N 30.652 15.747 19.930 4.425  0.698  0.369  C16 978 6  
978 C4  C7  C 0  1 Y N N N N N 35.098 23.248 15.653 -5.506 -0.099 -0.014 C4  978 7  
978 C1  C8  C 0  1 Y N N N N N 35.329 23.333 14.289 -6.046 -1.171 0.698  C1  978 8  
978 O4  O1  O 0  1 N N N N N N 28.228 12.573 22.147 8.795  -0.125 -0.463 O4  978 9  
978 N3  N1  N 1  1 N N N N N N 29.564 13.403 22.209 7.672  -0.563 -0.640 N3  978 10 
978 O5  O2  O -1 1 N N N N N N 30.553 13.350 23.341 7.513  -1.603 -1.252 O5  978 11 
978 C17 C9  C 0  1 Y N N N N N 29.851 14.199 21.190 6.500  0.170  -0.109 C17 978 12 
978 O1  O3  O 0  1 Y N N N N N 30.680 15.335 21.219 5.221  -0.207 -0.236 O1  978 13 
978 C18 C10 C 0  1 Y N N N N N 29.368 13.998 19.966 6.544  1.331  0.580  C18 978 14 
978 C19 C11 C 0  1 Y N N N N N 29.852 14.963 19.194 5.220  1.679  0.889  C19 978 15 
978 O2  O4  O 0  1 N N N N N N 30.506 17.639 18.845 2.349  1.522  1.025  O2  978 16 
978 N2  N2  N 0  1 N N N N N N 32.600 16.989 19.463 2.295  -0.385 -0.115 N2  978 17 
978 C10 C12 C 0  1 Y N N N N N 32.992 18.095 18.801 0.908  -0.490 0.043  C10 978 18 
978 C9  C13 C 0  1 Y N N N N N 33.711 20.407 17.328 -1.835 -0.699 0.358  C9  978 19 
978 N1  N3  N 0  1 N N N N N N 33.974 21.549 16.670 -3.222 -0.804 0.517  N1  978 20 
978 C8  C14 C 0  1 N N N N N N 35.201 22.013 16.311 -4.040 0.073  -0.098 C8  978 21 
978 O3  O5  O 0  1 N N N N N N 36.290 21.459 16.490 -3.572 1.005  -0.723 O3  978 22 
978 C5  C15 C 0  1 Y N N N N N 34.702 24.407 16.346 -6.355 0.807  -0.651 C5  978 23 
978 C2  C16 C 0  1 Y N N N N N 34.559 25.646 15.711 -7.722 0.641  -0.568 C2  978 24 
978 C7  C17 C 0  1 N N N N N N 34.175 26.797 16.421 -8.641 1.618  -1.255 C7  978 25 
978 C6  C18 C 0  1 Y N N N N N 34.810 25.716 14.346 -8.252 -0.421 0.144  C6  978 26 
978 C3  C19 C 0  1 Y N N N N N 35.187 24.564 13.650 -7.415 -1.326 0.773  C3  978 27 
978 H1  H1  H 0  1 N N N N N N 34.310 19.035 15.789 -1.850 1.444  0.286  H1  978 28 
978 H2  H2  H 0  1 N N N N N N 32.925 21.477 19.006 -1.514 -2.818 0.400  H2  978 29 
978 H3  H3  H 0  1 N N N N N N 32.319 19.477 20.294 0.924  -2.632 0.121  H3  978 30 
978 H4  H4  H 0  1 N N N N N N 33.689 17.023 17.080 0.586  1.629  0.001  H4  978 31 
978 H5  H5  H 0  1 N N N N N N 35.616 22.456 13.728 -5.394 -1.879 1.189  H5  978 32 
978 H6  H6  H 0  1 N N N N N N 28.707 13.201 19.659 7.431  1.887  0.844  H6  978 33 
978 H7  H7  H 0  1 N N N N N N 29.636 15.095 18.144 4.893  2.553  1.433  H7  978 34 
978 H8  H8  H 0  1 N N N N N N 33.223 16.365 19.934 2.776  -1.051 -0.631 H8  978 35 
978 H9  H9  H 0  1 N N N N N N 33.188 22.115 16.419 -3.595 -1.508 1.071  H9  978 36 
978 H10 H10 H 0  1 N N N N N N 34.501 24.338 17.405 -5.943 1.636  -1.207 H10 978 37 
978 H11 H11 H 0  1 N N N N N N 33.079 26.885 16.413 -8.844 1.274  -2.270 H11 978 38 
978 H12 H12 H 0  1 N N N N N N 34.529 26.722 17.460 -9.578 1.688  -0.701 H12 978 39 
978 H13 H13 H 0  1 N N N N N N 34.617 27.685 15.946 -8.167 2.599  -1.292 H13 978 40 
978 H14 H14 H 0  1 N N N N N N 34.714 26.657 13.825 -9.323 -0.546 0.206  H14 978 41 
978 H15 H15 H 0  1 N N N N N N 35.373 24.629 12.588 -7.834 -2.155 1.323  H15 978 42 
# 
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 
978 C3  C1  DOUB Y N 1  
978 C3  C6  SING Y N 2  
978 C1  C4  SING Y N 3  
978 C6  C2  DOUB Y N 4  
978 C4  C8  SING N N 5  
978 C4  C5  DOUB Y N 6  
978 C2  C5  SING Y N 7  
978 C2  C7  SING N N 8  
978 C8  O3  DOUB N N 9  
978 C8  N1  SING N N 10 
978 N1  C9  SING N N 11 
978 C11 C9  DOUB Y N 12 
978 C11 C14 SING Y N 13 
978 C9  C12 SING Y N 14 
978 C14 C10 DOUB Y N 15 
978 C12 C13 DOUB Y N 16 
978 C10 C13 SING Y N 17 
978 C10 N2  SING N N 18 
978 O2  C15 DOUB N N 19 
978 C19 C16 DOUB Y N 20 
978 C19 C18 SING Y N 21 
978 C15 N2  SING N N 22 
978 C15 C16 SING N N 23 
978 C16 O1  SING Y N 24 
978 C18 C17 DOUB Y N 25 
978 C17 O1  SING Y N 26 
978 C17 N3  SING N N 27 
978 O4  N3  DOUB N N 28 
978 N3  O5  SING N N 29 
978 C11 H1  SING N N 30 
978 C12 H2  SING N N 31 
978 C13 H3  SING N N 32 
978 C14 H4  SING N N 33 
978 C1  H5  SING N N 34 
978 C18 H6  SING N N 35 
978 C19 H7  SING N N 36 
978 N2  H8  SING N N 37 
978 N1  H9  SING N N 38 
978 C5  H10 SING N N 39 
978 C7  H11 SING N N 40 
978 C7  H12 SING N N 41 
978 C7  H13 SING N N 42 
978 C6  H14 SING N N 43 
978 C3  H15 SING N N 44 
# 
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 
978 SMILES           ACDLabs              14.52   "O=C(Nc1ccc(NC(=O)c2cccc(C)c2)cc1)c1ccc(o1)[N+](=O)[O-]"                                                                              
978 InChI            InChI                1.06    "InChI=1S/C19H15N3O5/c1-12-3-2-4-13(11-12)18(23)20-14-5-7-15(8-6-14)21-19(24)16-9-10-17(27-16)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)" 
978 InChIKey         InChI                1.06    OXXRGXDESPEXMI-UHFFFAOYSA-N                                                                                                           
978 SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N+]([O-])=O)cc2"                                                                              
978 SMILES           CACTVS               3.385   "Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N+]([O-])=O)cc2"                                                                              
978 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(o3)[N+](=O)[O-]"                                                                              
978 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(o3)[N+](=O)[O-]"                                                                              
# 
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 
978 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[4-(3-methylbenzamido)phenyl]-5-nitrofuran-2-carboxamide"                 
978 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
978 "Create component"   2023-07-14 PDBE 
978 "Initial release"    2024-01-10 RCSB 
978 "Other modification" 2026-04-03 RCSB 
# 
