data_31D
# 
_chem_comp.id                                    31D 
_chem_comp.name                                  "4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-16 
_chem_comp.pdbx_modified_date                    2015-08-07 
_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                        416.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     31D 
_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        4QE8 
_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 
31D CAZ CAZ C 0 1 N N N -3.854  -9.079 15.162 -4.843 4.121  -0.613 CAZ 31D 1  
31D CAY CAY C 0 1 N N N -3.527  -7.748 15.770 -5.557 2.958  0.079  CAY 31D 2  
31D CBA CBA C 0 1 N N N -3.097  -7.931 17.243 -5.777 3.300  1.554  CBA 31D 3  
31D CBB CBB C 0 1 N N N -2.379  -7.132 14.984 -6.909 2.715  -0.595 CBB 31D 4  
31D CAV CAV C 0 1 Y N N -4.778  -6.829 15.705 -4.712 1.715  -0.027 CAV 31D 5  
31D CAW CAW C 0 1 Y N N -6.033  -7.371 15.862 -3.439 1.699  0.515  CAW 31D 6  
31D CAX CAX C 0 1 Y N N -7.153  -6.559 15.802 -2.660 0.565  0.421  CAX 31D 7  
31D CAU CAU C 0 1 Y N N -4.634  -5.453 15.485 -5.214 0.593  -0.662 CAU 31D 8  
31D CAT CAT C 0 1 Y N N -5.746  -4.643 15.425 -4.445 -0.548 -0.762 CAT 31D 9  
31D CAR CAR C 0 1 Y N N -7.014  -5.188 15.584 -3.158 -0.569 -0.223 CAR 31D 10 
31D CAQ CAQ C 0 1 N N N -8.287  -4.266 15.514 -2.329 -1.788 -0.327 CAQ 31D 11 
31D OAS OAS O 0 1 N N N -8.625  -3.797 14.457 -2.768 -2.776 -0.883 OAS 31D 12 
31D NAP NAP N 0 1 N N N -9.076  -3.972 16.746 -1.087 -1.805 0.195  NAP 31D 13 
31D CAD CAD C 0 1 Y N N -8.661  -4.535 18.002 -0.350 -2.986 0.200  CAD 31D 14 
31D CAC CAC C 0 1 Y N N -7.515  -5.323 18.051 -0.999 -4.213 0.179  CAC 31D 15 
31D CAB CAB C 0 1 Y N N -7.095  -5.872 19.245 -0.266 -5.384 0.184  CAB 31D 16 
31D CAA CAA C 0 1 Y N N -7.825  -5.637 20.416 1.118  -5.344 0.211  CAA 31D 17 
31D CAF CAF C 0 1 Y N N -8.974  -4.849 20.376 1.780  -4.135 0.233  CAF 31D 18 
31D CAE CAE C 0 1 Y N N -9.397  -4.298 19.187 1.053  -2.943 0.222  CAE 31D 19 
31D CAG CAG C 0 1 N N N -10.708 -3.410 19.195 1.754  -1.646 0.239  CAG 31D 20 
31D OAI OAI O 0 1 N N N -11.302 -3.242 20.250 1.119  -0.612 0.326  OAI 31D 21 
31D NAH NAH N 0 1 N N N -11.222 -2.793 17.992 3.099  -1.606 0.159  NAH 31D 22 
31D CAJ CAJ C 0 1 Y N N -12.402 -2.017 18.098 3.756  -0.380 0.076  CAJ 31D 23 
31D CAK CAK C 0 1 Y N N -13.647 -2.626 17.954 4.908  -0.261 -0.696 CAK 31D 24 
31D CAL CAL C 0 1 Y N N -14.811 -1.869 18.066 5.560  0.948  -0.780 CAL 31D 25 
31D CAM CAM C 0 1 Y N N -14.734 -0.521 18.320 5.062  2.058  -0.090 CAM 31D 26 
31D CBC CBC C 0 1 N N N -16.077 0.351  18.449 5.758  3.356  -0.179 CBC 31D 27 
31D OBE OBE O 0 1 N N N -16.262 1.086  19.481 5.277  4.424  0.487  OBE 31D 28 
31D OBD OBD O 0 1 N N N -16.995 0.313  17.498 6.763  3.461  -0.852 OBD 31D 29 
31D CAN CAN C 0 1 Y N N -13.485 0.092  18.467 3.905  1.935  0.684  CAN 31D 30 
31D CAO CAO C 0 1 Y N N -12.324 -0.660 18.359 3.255  0.724  0.760  CAO 31D 31 
31D H1  H1  H 0 1 N N N -4.683  -9.542 15.717 -3.880 4.294  -0.133 H1  31D 32 
31D H2  H2  H 0 1 N N N -4.148  -8.940 14.111 -4.687 3.877  -1.664 H2  31D 33 
31D H3  H3  H 0 1 N N N -2.970  -9.732 15.212 -5.455 5.020  -0.536 H3  31D 34 
31D H4  H4  H 0 1 N N N -3.925  -8.376 17.815 -6.388 4.199  1.632  H4  31D 35 
31D H5  H5  H 0 1 N N N -2.221  -8.595 17.289 -6.285 2.472  2.048  H5  31D 36 
31D H6  H6  H 0 1 N N N -2.839  -6.952 17.674 -4.814 3.474  2.035  H6  31D 37 
31D H7  H7  H 0 1 N N N -2.123  -6.153 15.415 -6.752 2.471  -1.645 H7  31D 38 
31D H8  H8  H 0 1 N N N -1.503  -7.795 15.035 -7.417 1.887  -0.101 H8  31D 39 
31D H9  H9  H 0 1 N N N -2.681  -7.003 13.934 -7.520 3.614  -0.518 H9  31D 40 
31D H10 H10 H 0 1 N N N -6.145  -8.432 16.032 -3.054 2.577  1.013  H10 31D 41 
31D H11 H11 H 0 1 N N N -8.137  -6.988 15.924 -1.666 0.554  0.844  H11 31D 42 
31D H12 H12 H 0 1 N N N -3.649  -5.027 15.362 -6.210 0.610  -1.079 H12 31D 43 
31D H13 H13 H 0 1 N N N -5.632  -3.583 15.254 -4.839 -1.424 -1.258 H13 31D 44 
31D H14 H14 H 0 1 N N N -9.887  -3.388 16.698 -0.706 -0.994 0.566  H14 31D 45 
31D H15 H15 H 0 1 N N N -6.951  -5.506 17.148 -2.078 -4.253 0.158  H15 31D 46 
31D H16 H16 H 0 1 N N N -6.204  -6.482 19.276 -0.776 -6.336 0.168  H16 31D 47 
31D H17 H17 H 0 1 N N N -7.498  -6.067 21.351 1.682  -6.265 0.215  H17 31D 48 
31D H18 H18 H 0 1 N N N -9.535  -4.670 21.281 2.859  -4.110 0.254  H18 31D 49 
31D H19 H19 H 0 1 N N N -10.759 -2.911 17.113 3.609  -2.431 0.160  H19 31D 50 
31D H20 H20 H 0 1 N N N -13.710 -3.686 17.755 5.292  -1.119 -1.228 H20 31D 51 
31D H21 H21 H 0 1 N N N -15.775 -2.342 17.953 6.454  1.040  -1.379 H21 31D 52 
31D H22 H22 H 0 1 N N N -17.098 1.532  19.407 5.767  5.253  0.398  H22 31D 53 
31D H23 H23 H 0 1 N N N -13.424 1.152  18.665 3.518  2.790  1.218  H23 31D 54 
31D H24 H24 H 0 1 N N N -11.360 -0.187 18.478 2.358  0.629  1.354  H24 31D 55 
# 
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 
31D OAS CAQ DOUB N N 1  
31D CBB CAY SING N N 2  
31D CAZ CAY SING N N 3  
31D CAT CAU DOUB Y N 4  
31D CAT CAR SING Y N 5  
31D CAU CAV SING Y N 6  
31D CAQ CAR SING N N 7  
31D CAQ NAP SING N N 8  
31D CAR CAX DOUB Y N 9  
31D CAV CAY SING N N 10 
31D CAV CAW DOUB Y N 11 
31D CAY CBA SING N N 12 
31D CAX CAW SING Y N 13 
31D NAP CAD SING N N 14 
31D OBD CBC DOUB N N 15 
31D CAK CAL DOUB Y N 16 
31D CAK CAJ SING Y N 17 
31D NAH CAJ SING N N 18 
31D NAH CAG SING N N 19 
31D CAD CAC DOUB Y N 20 
31D CAD CAE SING Y N 21 
31D CAC CAB SING Y N 22 
31D CAL CAM SING Y N 23 
31D CAJ CAO DOUB Y N 24 
31D CAM CBC SING N N 25 
31D CAM CAN DOUB Y N 26 
31D CAO CAN SING Y N 27 
31D CBC OBE SING N N 28 
31D CAE CAG SING N N 29 
31D CAE CAF DOUB Y N 30 
31D CAG OAI DOUB N N 31 
31D CAB CAA DOUB Y N 32 
31D CAF CAA SING Y N 33 
31D CAZ H1  SING N N 34 
31D CAZ H2  SING N N 35 
31D CAZ H3  SING N N 36 
31D CBA H4  SING N N 37 
31D CBA H5  SING N N 38 
31D CBA H6  SING N N 39 
31D CBB H7  SING N N 40 
31D CBB H8  SING N N 41 
31D CBB H9  SING N N 42 
31D CAW H10 SING N N 43 
31D CAX H11 SING N N 44 
31D CAU H12 SING N N 45 
31D CAT H13 SING N N 46 
31D NAP H14 SING N N 47 
31D CAC H15 SING N N 48 
31D CAB H16 SING N N 49 
31D CAA H17 SING N N 50 
31D CAF H18 SING N N 51 
31D NAH H19 SING N N 52 
31D CAK H20 SING N N 53 
31D CAL H21 SING N N 54 
31D OBE H22 SING N N 55 
31D CAN H23 SING N N 56 
31D CAO H24 SING N N 57 
# 
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 
31D SMILES           ACDLabs              12.01 "O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C"                                                                                                     
31D InChI            InChI                1.03  "InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)" 
31D InChIKey         InChI                1.03  JNIQPWWGQWIPLQ-UHFFFAOYSA-N                                                                                                                                  
31D SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O"                                                                                                     
31D SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O"                                                                                                     
31D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O"                                                                                                     
31D SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)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 
31D "SYSTEMATIC NAME" ACDLabs              12.01 "4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid"               
31D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[2-[(4-tert-butylphenyl)carbonylamino]phenyl]carbonylamino]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 
31D "Create component" 2014-05-16 RCSB 
31D "Initial release"  2015-08-12 RCSB 
# 
