data_AU6
# 
_chem_comp.id                                    AU6 
_chem_comp.name                                  "3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-17 
_chem_comp.pdbx_modified_date                    2016-08-12 
_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                        270.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AU6 
_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        5I6D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AU6 OAB O1  O 0 1 N N N 1.850  34.109 2.036  -5.034 -2.299 -0.026 OAB AU6 1  
AU6 CAO C1  C 0 1 N N N 0.775  34.474 1.553  -3.792 -1.842 -0.274 CAO AU6 2  
AU6 OAD O2  O 0 1 N N N 0.818  35.265 0.578  -2.937 -2.601 -0.686 OAD AU6 3  
AU6 CAT C2  C 0 1 Y N N -0.479 34.038 2.107  -3.468 -0.419 -0.045 CAT AU6 4  
AU6 CAL C3  C 0 1 Y N N -0.610 33.597 3.427  -2.182 0.057  -0.301 CAL AU6 5  
AU6 CAG C4  C 0 1 Y N N -1.588 34.066 1.308  -4.451 0.456  0.423  CAG AU6 6  
AU6 CAE C5  C 0 1 Y N N -2.825 33.659 1.856  -4.146 1.785  0.636  CAE AU6 7  
AU6 CAF C6  C 0 1 Y N N -2.937 33.220 3.168  -2.870 2.255  0.387  CAF AU6 8  
AU6 CAS C7  C 0 1 Y N N -1.818 33.149 3.999  -1.887 1.394  -0.084 CAS AU6 9  
AU6 NAN N1  N 0 1 N N N -1.805 32.797 5.300  -0.598 1.876  -0.340 NAN AU6 10 
AU6 CAP C8  C 0 1 N N N -2.876 32.359 6.042  0.474  1.093  -0.105 CAP AU6 11 
AU6 OAC O3  O 0 1 N N N -3.883 31.940 5.500  0.318  -0.060 0.249  OAC AU6 12 
AU6 NAM N2  N 0 1 N N N -2.633 32.173 7.380  1.717  1.588  -0.262 NAM AU6 13 
AU6 CAR C9  C 0 1 Y N N -3.550 31.727 8.283  2.828  0.749  -0.113 CAR AU6 14 
AU6 CAJ C10 C 0 1 Y N N -3.585 32.380 9.503  3.953  0.937  -0.904 CAJ AU6 15 
AU6 CAH C11 C 0 1 Y N N -4.481 31.999 10.526 5.048  0.109  -0.754 CAH AU6 16 
AU6 CAQ C12 C 0 1 Y N N -5.390 30.989 10.280 5.024  -0.907 0.184  CAQ AU6 17 
AU6 CAA C13 C 0 1 N N N -6.357 30.581 11.274 6.220  -1.810 0.345  CAA AU6 18 
AU6 CAI C14 C 0 1 Y N N -5.374 30.353 9.050  3.905  -1.097 0.974  CAI AU6 19 
AU6 CAK C15 C 0 1 Y N N -4.470 30.717 8.046  2.809  -0.269 0.832  CAK AU6 20 
AU6 H1  H1  H 0 1 N N N 2.565  34.513 1.559  -5.198 -3.238 -0.191 H1  AU6 21 
AU6 H2  H2  H 0 1 N N N 0.272  33.600 4.050  -1.419 -0.614 -0.667 H2  AU6 22 
AU6 H3  H3  H 0 1 N N N -1.520 34.392 0.281  -5.449 0.093  0.619  H3  AU6 23 
AU6 H4  H4  H 0 1 N N N -3.709 33.690 1.236  -4.907 2.460  0.998  H4  AU6 24 
AU6 H5  H5  H 0 1 N N N -3.904 32.929 3.551  -2.638 3.296  0.555  H5  AU6 25 
AU6 H6  H6  H 0 1 N N N -0.927 32.861 5.774  -0.476 2.774  -0.686 H6  AU6 26 
AU6 H7  H7  H 0 1 N N N -1.715 32.380 7.717  1.843  2.525  -0.479 H7  AU6 27 
AU6 H8  H8  H 0 1 N N N -2.908 33.204 9.677  3.972  1.731  -1.637 H8  AU6 28 
AU6 H9  H9  H 0 1 N N N -4.456 32.491 11.487 5.923  0.254  -1.370 H9  AU6 29 
AU6 H10 H10 H 0 1 N N N -5.929 29.781 11.896 6.897  -1.387 1.087  H10 AU6 30 
AU6 H11 H11 H 0 1 N N N -6.614 31.441 11.910 5.890  -2.795 0.673  H11 AU6 31 
AU6 H12 H12 H 0 1 N N N -7.264 30.211 10.773 6.739  -1.900 -0.610 H12 AU6 32 
AU6 H13 H13 H 0 1 N N N -6.077 29.556 8.861  3.890  -1.891 1.706  H13 AU6 33 
AU6 H14 H14 H 0 1 N N N -4.489 30.214 7.091  1.937  -0.414 1.452  H14 AU6 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 
AU6 OAD CAO DOUB N N 1  
AU6 CAG CAE DOUB Y N 2  
AU6 CAG CAT SING Y N 3  
AU6 CAO OAB SING N N 4  
AU6 CAO CAT SING N N 5  
AU6 CAE CAF SING Y N 6  
AU6 CAT CAL DOUB Y N 7  
AU6 CAF CAS DOUB Y N 8  
AU6 CAL CAS SING Y N 9  
AU6 CAS NAN SING N N 10 
AU6 NAN CAP SING N N 11 
AU6 OAC CAP DOUB N N 12 
AU6 CAP NAM SING N N 13 
AU6 NAM CAR SING N N 14 
AU6 CAK CAR DOUB Y N 15 
AU6 CAK CAI SING Y N 16 
AU6 CAR CAJ SING Y N 17 
AU6 CAI CAQ DOUB Y N 18 
AU6 CAJ CAH DOUB Y N 19 
AU6 CAQ CAH SING Y N 20 
AU6 CAQ CAA SING N N 21 
AU6 OAB H1  SING N N 22 
AU6 CAL H2  SING N N 23 
AU6 CAG H3  SING N N 24 
AU6 CAE H4  SING N N 25 
AU6 CAF H5  SING N N 26 
AU6 NAN H6  SING N N 27 
AU6 NAM H7  SING N N 28 
AU6 CAJ H8  SING N N 29 
AU6 CAH H9  SING N N 30 
AU6 CAA H10 SING N N 31 
AU6 CAA H11 SING N N 32 
AU6 CAA H12 SING N N 33 
AU6 CAI H13 SING N N 34 
AU6 CAK H14 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 
AU6 SMILES           ACDLabs              12.01 "OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O"                                                                             
AU6 InChI            InChI                1.03  "InChI=1S/C15H14N2O3/c1-10-5-7-12(8-6-10)16-15(20)17-13-4-2-3-11(9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)" 
AU6 InChIKey         InChI                1.03  TYCRWVKJQQIRNE-UHFFFAOYSA-N                                                                                      
AU6 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(NC(=O)Nc2cccc(c2)C(O)=O)cc1"                                                                             
AU6 SMILES           CACTVS               3.385 "Cc1ccc(NC(=O)Nc2cccc(c2)C(O)=O)cc1"                                                                             
AU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)NC(=O)Nc2cccc(c2)C(=O)O"                                                                             
AU6 SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)NC(=O)Nc2cccc(c2)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 
AU6 "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid" 
AU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(4-methylphenyl)carbamoylamino]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 
AU6 "Create component" 2016-02-17 EBI  
AU6 "Initial release"  2016-08-17 RCSB 
# 
