data_EHU # _chem_comp.id EHU _chem_comp.name "2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-24 _chem_comp.pdbx_modified_date 2020-04-10 _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 352.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHU _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 6LJU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EHU C4 C1 C 0 1 Y N N 7.181 -9.148 -16.186 -4.297 -0.243 2.210 C4 EHU 1 EHU C14 C2 C 0 1 Y N N 3.166 -5.804 -19.892 1.636 -1.471 0.101 C14 EHU 2 EHU C5 C3 C 0 1 Y N N 6.476 -8.587 -17.229 -2.968 -0.547 2.000 C5 EHU 3 EHU C6 C4 C 0 1 Y N N 5.955 -7.288 -17.133 -2.431 -0.471 0.721 C6 EHU 4 EHU C11 C5 C 0 1 Y N N 4.602 -6.534 -21.815 2.131 0.972 0.069 C11 EHU 5 EHU C7 C6 C 0 1 Y N N 5.432 -6.833 -19.572 -0.152 0.250 0.386 C7 EHU 6 EHU C8 C7 C 0 1 Y N N 6.610 -7.378 -20.073 -0.556 1.575 0.465 C8 EHU 7 EHU C9 C8 C 0 1 Y N N 6.789 -7.504 -21.430 0.373 2.591 0.347 C9 EHU 8 EHU C10 C9 C 0 1 Y N N 5.786 -7.095 -22.310 1.715 2.293 0.149 C10 EHU 9 EHU C12 C10 C 0 1 Y N N 4.409 -6.417 -20.440 1.198 -0.057 0.186 C12 EHU 10 EHU C13 C11 C 0 1 N N N 5.679 -5.167 -15.753 -2.692 -0.000 -1.715 C13 EHU 11 EHU N1 N1 N 0 1 N N N 5.243 -6.697 -18.188 -1.093 -0.777 0.506 N1 EHU 12 EHU N2 N2 N 0 1 N N N 5.980 -7.219 -23.664 2.651 3.328 0.031 N2 EHU 13 EHU C3 C12 C 0 1 Y N N 7.397 -8.430 -15.028 -5.107 0.139 1.152 C3 EHU 14 EHU C1 C13 C 0 1 Y N N 6.173 -6.559 -15.941 -3.248 -0.084 -0.354 C1 EHU 15 EHU C15 C14 C 0 1 N N N 7.282 -7.560 -24.196 2.214 4.724 0.116 C15 EHU 16 EHU C16 C15 C 0 1 Y N N 2.279 -6.538 -19.108 2.479 -2.003 1.075 C16 EHU 17 EHU C17 C16 C 0 1 Y N N 1.135 -5.956 -18.581 2.883 -3.320 0.990 C17 EHU 18 EHU C18 C17 C 0 1 Y N N 0.880 -4.620 -18.787 2.452 -4.112 -0.059 C18 EHU 19 EHU C19 C18 C 0 1 Y N N 1.763 -3.866 -19.524 1.615 -3.590 -1.029 C19 EHU 20 EHU C2 C19 C 0 1 Y N N 6.905 -7.148 -14.915 -4.591 0.226 -0.123 C2 EHU 21 EHU C20 C20 C 0 1 Y N N 2.902 -4.448 -20.062 1.200 -2.276 -0.951 C20 EHU 22 EHU O1 O1 O 0 1 N N N 6.283 -4.460 -14.942 -3.455 0.457 -2.728 O1 EHU 23 EHU O2 O2 O 0 1 N N N 4.672 -4.809 -16.408 -1.545 -0.342 -1.925 O2 EHU 24 EHU CL1 CL1 CL 0 0 N N N 3.367 -6.039 -22.927 3.808 0.601 -0.185 CL1 EHU 25 EHU H1 H1 H 0 1 N N N 7.566 -10.153 -16.276 -4.711 -0.307 3.206 H1 EHU 26 EHU H2 H2 H 0 1 N N N 6.322 -9.156 -18.134 -2.344 -0.843 2.830 H2 EHU 27 EHU H3 H3 H 0 1 N N N 7.385 -7.703 -19.395 -1.598 1.813 0.619 H3 EHU 28 EHU H4 H4 H 0 1 N N N 7.708 -7.920 -21.816 0.054 3.621 0.410 H4 EHU 29 EHU H5 H5 H 0 1 N N N 4.494 -6.093 -17.915 -0.812 -1.703 0.440 H5 EHU 30 EHU H6 H6 H 0 1 N N N 5.726 -6.341 -24.070 3.589 3.121 -0.107 H6 EHU 31 EHU H7 H7 H 0 1 N N N 7.950 -8.872 -14.212 -6.147 0.370 1.327 H7 EHU 32 EHU H8 H8 H 0 1 N N N 7.229 -7.610 -25.294 1.747 4.900 1.085 H8 EHU 33 EHU H9 H9 H 0 1 N N N 8.012 -6.792 -23.899 3.075 5.382 0.002 H9 EHU 34 EHU H10 H10 H 0 1 N N N 7.596 -8.537 -23.799 1.494 4.928 -0.677 H10 EHU 35 EHU H11 H11 H 0 1 N N N 2.485 -7.579 -18.907 2.816 -1.385 1.895 H11 EHU 36 EHU H12 H12 H 0 1 N N N 0.442 -6.554 -18.007 3.536 -3.733 1.745 H12 EHU 37 EHU H13 H13 H 0 1 N N N -0.008 -4.166 -18.373 2.772 -5.142 -0.122 H13 EHU 38 EHU H14 H14 H 0 1 N N N 1.569 -2.816 -19.685 1.283 -4.212 -1.846 H14 EHU 39 EHU H15 H15 H 0 1 N N N 7.092 -6.588 -14.010 -5.226 0.524 -0.944 H15 EHU 40 EHU H16 H16 H 0 1 N N N 3.596 -3.838 -20.622 0.547 -1.869 -1.708 H16 EHU 41 EHU H17 H17 H 0 1 N N N 5.867 -3.607 -14.893 -3.046 0.494 -3.604 H17 EHU 42 # # 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 EHU C15 N2 SING N N 1 EHU N2 C10 SING N N 2 EHU CL1 C11 SING N N 3 EHU C10 C11 DOUB Y N 4 EHU C10 C9 SING Y N 5 EHU C11 C12 SING Y N 6 EHU C9 C8 DOUB Y N 7 EHU C12 C14 SING N N 8 EHU C12 C7 DOUB Y N 9 EHU C8 C7 SING Y N 10 EHU C20 C14 DOUB Y N 11 EHU C20 C19 SING Y N 12 EHU C14 C16 SING Y N 13 EHU C7 N1 SING N N 14 EHU C19 C18 DOUB Y N 15 EHU C16 C17 DOUB Y N 16 EHU C18 C17 SING Y N 17 EHU N1 C6 SING N N 18 EHU C5 C6 DOUB Y N 19 EHU C5 C4 SING Y N 20 EHU C6 C1 SING Y N 21 EHU O2 C13 DOUB N N 22 EHU C4 C3 DOUB Y N 23 EHU C1 C13 SING N N 24 EHU C1 C2 DOUB Y N 25 EHU C13 O1 SING N N 26 EHU C3 C2 SING Y N 27 EHU C4 H1 SING N N 28 EHU C5 H2 SING N N 29 EHU C8 H3 SING N N 30 EHU C9 H4 SING N N 31 EHU N1 H5 SING N N 32 EHU N2 H6 SING N N 33 EHU C3 H7 SING N N 34 EHU C15 H8 SING N N 35 EHU C15 H9 SING N N 36 EHU C15 H10 SING N N 37 EHU C16 H11 SING N N 38 EHU C17 H12 SING N N 39 EHU C18 H13 SING N N 40 EHU C19 H14 SING N N 41 EHU C2 H15 SING N N 42 EHU C20 H16 SING N N 43 EHU O1 H17 SING N N 44 # # 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 EHU InChI InChI 1.03 "InChI=1S/C20H17ClN2O2/c1-22-17-12-11-16(18(19(17)21)13-7-3-2-4-8-13)23-15-10-6-5-9-14(15)20(24)25/h2-12,22-23H,1H3,(H,24,25)" EHU InChIKey InChI 1.03 RZIPOOPDWJBCHO-UHFFFAOYSA-N EHU SMILES_CANONICAL CACTVS 3.385 "CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3" EHU SMILES CACTVS 3.385 "CNc1ccc(Nc2ccccc2C(O)=O)c(c1Cl)c3ccccc3" EHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O" EHU SMILES "OpenEye OEToolkits" 2.0.7 "CNc1ccc(c(c1Cl)c2ccccc2)Nc3ccccc3C(=O)O" # _pdbx_chem_comp_identifier.comp_id EHU _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-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]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 EHU "Create component" 2019-12-24 PDBJ EHU "Initial release" 2020-04-15 RCSB ##