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 #