data_E7O
# 
_chem_comp.id                                    E7O 
_chem_comp.name                                  "2-(naphthalen-1-ylcarbamoyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-04 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        291.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E7O 
_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        7QPC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
E7O C01  C1  C 0 1 Y N N 127.087 143.474 129.012 4.702  1.471  -1.407 C01  E7O 1  
E7O C02  C2  C 0 1 Y N N 126.307 144.090 129.983 3.458  2.096  -1.443 C02  E7O 2  
E7O C03  C3  C 0 1 Y N N 124.946 143.830 130.047 2.397  1.586  -0.758 C03  E7O 3  
E7O C04  C4  C 0 1 Y N N 124.348 142.943 129.131 2.556  0.414  -0.004 C04  E7O 4  
E7O C05  C5  C 0 1 Y N N 125.124 142.336 128.172 3.821  -0.224 0.033  C05  E7O 5  
E7O C06  C6  C 0 1 Y N N 126.504 142.600 128.108 4.891  0.329  -0.691 C06  E7O 6  
E7O C07  C7  C 0 1 Y N N 124.542 141.449 127.251 3.982  -1.399 0.788  C07  E7O 7  
E7O C08  C8  C 0 1 Y N N 123.183 141.186 127.310 2.926  -1.915 1.475  C08  E7O 8  
E7O C09  C9  C 0 1 Y N N 122.398 141.799 128.278 1.679  -1.298 1.447  C09  E7O 9  
E7O C10  C10 C 0 1 Y N N 122.965 142.674 129.198 1.480  -0.144 0.719  C10  E7O 10 
E7O C12  C11 C 0 1 N N N 120.878 142.809 130.681 -0.891 -0.287 0.735  C12  E7O 11 
E7O C14  C12 C 0 1 Y N N 120.065 143.541 131.754 -2.219 0.354  0.618  C14  E7O 12 
E7O C15  C13 C 0 1 Y N N 119.383 142.785 132.693 -2.582 1.379  1.488  C15  E7O 13 
E7O C16  C14 C 0 1 Y N N 118.634 143.401 133.681 -3.824 1.974  1.374  C16  E7O 14 
E7O C17  C15 C 0 1 Y N N 118.556 144.781 133.729 -4.714 1.559  0.399  C17  E7O 15 
E7O C18  C16 C 0 1 Y N N 119.230 145.542 132.791 -4.371 0.543  -0.473 C18  E7O 16 
E7O C19  C17 C 0 1 Y N N 119.984 144.928 131.803 -3.122 -0.065 -0.378 C19  E7O 17 
E7O C20  C18 C 0 1 N N N 120.709 145.805 130.787 -2.748 -1.147 -1.312 C20  E7O 18 
E7O N11  N1  N 0 1 N N N 122.158 143.334 130.219 0.226  0.467  0.697  N11  E7O 19 
E7O O13  O1  O 0 1 N N N 120.440 141.801 130.242 -0.808 -1.492 0.866  O13  E7O 20 
E7O O21  O2  O 0 1 N N N 121.927 146.076 130.949 -3.657 -1.632 -2.180 O21  E7O 21 
E7O O22  O3  O 0 1 N N N 120.090 146.258 129.789 -1.621 -1.600 -1.298 O22  E7O 22 
E7O H011 H1  H 0 0 N N N 128.147 143.676 128.962 5.527  1.895  -1.960 H011 E7O 23 
E7O H021 H2  H 0 0 N N N 126.760 144.771 130.688 3.332  2.999  -2.023 H021 E7O 24 
E7O H031 H3  H 0 0 N N N 124.342 144.310 130.803 1.438  2.082  -0.794 H031 E7O 25 
E7O H061 H4  H 0 0 N N N 127.110 142.121 127.353 5.861  -0.146 -0.672 H061 E7O 26 
E7O H071 H5  H 0 0 N N N 125.153 140.973 126.498 4.942  -1.892 0.822  H071 E7O 27 
E7O H081 H6  H 0 0 N N N 122.734 140.504 126.603 3.059  -2.818 2.052  H081 E7O 28 
E7O H091 H7  H 0 0 N N N 121.338 141.594 128.316 0.858  -1.728 2.001  H091 E7O 29 
E7O H151 H8  H 0 0 N N N 119.436 141.707 132.654 -1.893 1.708  2.251  H151 E7O 30 
E7O H161 H9  H 0 0 N N N 118.111 142.804 134.414 -4.102 2.769  2.050  H161 E7O 31 
E7O H171 H10 H 0 0 N N N 117.970 145.263 134.497 -5.682 2.031  0.319  H171 E7O 32 
E7O H181 H11 H 0 0 N N N 119.169 146.620 132.829 -5.071 0.223  -1.232 H181 E7O 33 
E7O H111 H12 H 0 0 N N N 122.498 144.185 130.620 0.158  1.433  0.655  H111 E7O 34 
E7O H1   H13 H 0 1 N N N 122.227 146.628 130.236 -3.366 -2.340 -2.772 H1   E7O 35 
# 
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 
E7O C07 C08  DOUB Y N 1  
E7O C07 C05  SING Y N 2  
E7O C08 C09  SING Y N 3  
E7O C06 C05  DOUB Y N 4  
E7O C06 C01  SING Y N 5  
E7O C05 C04  SING Y N 6  
E7O C09 C10  DOUB Y N 7  
E7O C01 C02  DOUB Y N 8  
E7O C04 C10  SING Y N 9  
E7O C04 C03  DOUB Y N 10 
E7O C10 N11  SING N N 11 
E7O O22 C20  DOUB N N 12 
E7O C02 C03  SING Y N 13 
E7O N11 C12  SING N N 14 
E7O O13 C12  DOUB N N 15 
E7O C12 C14  SING N N 16 
E7O C20 O21  SING N N 17 
E7O C20 C19  SING N N 18 
E7O C14 C19  DOUB Y N 19 
E7O C14 C15  SING Y N 20 
E7O C19 C18  SING Y N 21 
E7O C15 C16  DOUB Y N 22 
E7O C18 C17  DOUB Y N 23 
E7O C16 C17  SING Y N 24 
E7O C01 H011 SING N N 25 
E7O C02 H021 SING N N 26 
E7O C03 H031 SING N N 27 
E7O C06 H061 SING N N 28 
E7O C07 H071 SING N N 29 
E7O C08 H081 SING N N 30 
E7O C09 H091 SING N N 31 
E7O C15 H151 SING N N 32 
E7O C16 H161 SING N N 33 
E7O C17 H171 SING N N 34 
E7O C18 H181 SING N N 35 
E7O N11 H111 SING N N 36 
E7O O21 H1   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 
E7O InChI            InChI                1.06  "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)" 
E7O InChIKey         InChI                1.06  JXTHEWSKYLZVJC-UHFFFAOYSA-N                                                                                       
E7O SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23"                                                                              
E7O SMILES           CACTVS               3.385 "OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23"                                                                              
E7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2NC(=O)c3ccccc3C(=O)O"                                                                            
E7O SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2NC(=O)c3ccccc3C(=O)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           E7O 
_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        "2-(naphthalen-1-ylcarbamoyl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E7O "Create component"  2022-01-04 PDBE 
E7O "Initial release"   2022-07-06 RCSB 
E7O "Modify descriptor" 2022-08-22 RCSB 
# 
