data_794
# 
_chem_comp.id                                    794 
_chem_comp.name                                  "2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H13 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND 5, 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        335.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     794 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NO6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
794 O35 O35 O 0 1 N N N 36.061 29.830 23.553 3.379  -1.912 0.581  O35 794 1  
794 C30 C30 C 0 1 N N N 35.069 29.048 23.796 2.310  -1.097 0.626  C30 794 2  
794 O36 O36 O 0 1 N N N 34.127 29.405 24.536 2.189  -0.305 1.537  O36 794 3  
794 C19 C19 C 0 1 N N N 34.943 27.662 23.143 1.272  -1.168 -0.443 C19 794 4  
794 O34 O34 O 0 1 N N N 34.868 26.739 23.979 1.393  -1.961 -1.354 O34 794 5  
794 N18 N18 N 0 1 N N N 34.901 27.466 21.672 0.201  -0.352 -0.398 N18 794 6  
794 C20 C20 C 0 1 Y N N 34.748 26.133 21.145 -0.766 -0.418 -1.397 C20 794 7  
794 C21 C21 C 0 1 Y N N 33.511 25.834 20.436 -1.933 -1.142 -1.191 C21 794 8  
794 C22 C22 C 0 1 Y N N 33.255 24.536 19.884 -2.891 -1.206 -2.182 C22 794 9  
794 C23 C23 C 0 1 Y N N 34.208 23.502 20.024 -2.698 -0.551 -3.388 C23 794 10 
794 C24 C24 C 0 1 Y N N 35.429 23.730 20.711 -1.547 0.172  -3.611 C24 794 11 
794 C25 C25 C 0 1 Y N N 35.752 25.025 21.287 -0.570 0.251  -2.614 C25 794 12 
794 C31 C31 C 0 1 N N N 37.073 25.161 21.986 0.663  1.023  -2.846 C31 794 13 
794 O32 O32 O 0 1 N N N 37.834 24.185 22.088 1.557  1.001  -2.023 O32 794 14 
794 O33 O33 O 0 1 N N N 37.377 26.228 22.440 0.800  1.754  -3.970 O33 794 15 
794 C11 C11 C 0 1 Y N N 34.998 28.563 20.785 0.062  0.558  0.648  C11 794 16 
794 C12 C12 C 0 1 Y N N 36.249 28.781 20.109 0.473  1.865  0.493  C12 794 17 
794 C13 C13 C 0 1 Y N N 36.427 29.869 19.193 0.338  2.782  1.531  C13 794 18 
794 C14 C14 C 0 1 Y N N 35.350 30.762 18.938 -0.201 2.416  2.726  C14 794 19 
794 C2  C2  C 0 1 Y N N 34.083 30.589 19.590 -0.633 1.093  2.926  C2  794 20 
794 C1  C1  C 0 1 Y N N 33.885 29.478 20.530 -0.506 0.152  1.875  C1  794 21 
794 C6  C6  C 0 1 Y N N 32.594 29.326 21.172 -0.933 -1.168 2.077  C6  794 22 
794 C5  C5  C 0 1 Y N N 31.553 30.251 20.883 -1.472 -1.527 3.275  C5  794 23 
794 C4  C4  C 0 1 Y N N 31.766 31.336 19.957 -1.601 -0.601 4.308  C4  794 24 
794 C3  C3  C 0 1 Y N N 33.021 31.494 19.324 -1.194 0.687  4.149  C3  794 25 
794 H35 H35 H 0 1 N N N 36.776 29.558 22.990 4.052  -1.866 1.275  H35 794 26 
794 H21 H21 H 0 1 N N N 32.743 26.616 20.313 -2.091 -1.656 -0.254 H21 794 27 
794 H22 H22 H 0 1 N N N 32.314 24.330 19.345 -3.797 -1.771 -2.017 H22 794 28 
794 H23 H23 H 0 1 N N N 33.997 22.508 19.593 -3.454 -0.607 -4.157 H23 794 29 
794 H24 H24 H 0 1 N N N 36.137 22.888 20.798 -1.401 0.680  -4.552 H24 794 30 
794 H33 H33 H 0 1 N N N 38.213 26.314 22.882 1.609  2.261  -4.122 H33 794 31 
794 H12 H12 H 0 1 N N N 37.093 28.096 20.297 0.906  2.181  -0.444 H12 794 32 
794 H13 H13 H 0 1 N N N 37.393 30.019 18.683 0.668  3.800  1.387  H13 794 33 
794 H14 H14 H 0 1 N N N 35.498 31.594 18.229 -0.297 3.141  3.521  H14 794 34 
794 H6  H6  H 0 1 N N N 32.403 28.504 21.882 -0.838 -1.897 1.286  H6  794 35 
794 H5  H5  H 0 1 N N N 30.575 30.126 21.379 -1.803 -2.543 3.427  H5  794 36 
794 H4  H4  H 0 1 N N N 30.959 32.053 19.730 -2.031 -0.910 5.250  H4  794 37 
794 H3  H3  H 0 1 N N N 33.172 32.328 18.618 -1.300 1.394  4.959  H3  794 38 
# 
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 
794 O35 C30 SING N N 1  
794 O35 H35 SING N N 2  
794 C30 O36 DOUB N N 3  
794 C30 C19 SING N N 4  
794 C19 O34 DOUB N N 5  
794 C19 N18 SING N N 6  
794 N18 C20 SING N N 7  
794 N18 C11 SING N N 8  
794 C20 C21 DOUB Y N 9  
794 C20 C25 SING Y N 10 
794 C21 C22 SING Y N 11 
794 C21 H21 SING N N 12 
794 C22 C23 DOUB Y N 13 
794 C22 H22 SING N N 14 
794 C23 C24 SING Y N 15 
794 C23 H23 SING N N 16 
794 C24 C25 DOUB Y N 17 
794 C24 H24 SING N N 18 
794 C25 C31 SING N N 19 
794 C31 O32 DOUB N N 20 
794 C31 O33 SING N N 21 
794 O33 H33 SING N N 22 
794 C11 C12 DOUB Y N 23 
794 C11 C1  SING Y N 24 
794 C12 C13 SING Y N 25 
794 C12 H12 SING N N 26 
794 C13 C14 DOUB Y N 27 
794 C13 H13 SING N N 28 
794 C14 C2  SING Y N 29 
794 C14 H14 SING N N 30 
794 C2  C1  DOUB Y N 31 
794 C2  C3  SING Y N 32 
794 C1  C6  SING Y N 33 
794 C6  C5  DOUB Y N 34 
794 C6  H6  SING N N 35 
794 C5  C4  SING Y N 36 
794 C5  H5  SING N N 37 
794 C4  C3  DOUB Y N 38 
794 C4  H4  SING N N 39 
794 C3  H3  SING N N 40 
# 
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 
794 SMILES           ACDLabs              10.04 O=C(N(c2c1ccccc1ccc2)c3ccccc3C(=O)O)C(=O)O                                                                                        
794 InChI            InChI                1.02b InChI=1/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)/f/h22,24H 
794 InChIKey         InChI                1.02b WQWCUHJIERBOSM-VVKINWOJCB                                                                                                         
794 SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)N(c1ccccc1C(O)=O)c2cccc3ccccc23                                                                                        
794 SMILES           CACTVS               3.341 OC(=O)C(=O)N(c1ccccc1C(O)=O)c2cccc3ccccc23                                                                                        
794 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2N(c3ccccc3C(=O)O)C(=O)C(=O)O                                                                                      
794 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2N(c3ccccc3C(=O)O)C(=O)C(=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 
794 "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(carboxycarbonyl)(naphthalen-1-yl)amino]benzoic acid" 
794 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxycarbonyl-naphthalen-1-yl-amino)benzoic acid"   
# 
