data_EHC # _chem_comp.id EHC _chem_comp.name "2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 Cl N O3" _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 365.810 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHC _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 6LJV _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 EHC C4 C1 C 0 1 Y N N 7.645 -9.028 -16.899 4.164 -1.763 -2.210 C4 EHC 1 EHC C14 C2 C 0 1 Y N N 3.132 -5.939 -20.019 -1.512 0.167 0.083 C14 EHC 2 EHC C5 C3 C 0 1 Y N N 6.915 -8.395 -17.881 2.862 -1.383 -1.954 C5 EHC 3 EHC C6 C4 C 0 1 Y N N 6.291 -7.162 -17.640 2.504 -0.933 -0.689 C6 EHC 4 EHC C11 C5 C 0 1 Y N N 4.345 -6.544 -22.132 -0.805 2.544 -0.179 C11 EHC 5 EHC C7 C6 C 0 1 Y N N 5.527 -6.670 -20.036 0.850 0.803 -0.427 C7 EHC 6 EHC C8 C7 C 0 1 Y N N 6.658 -7.099 -20.725 1.817 1.768 -0.671 C8 EHC 7 EHC C9 C8 C 0 1 Y N N 6.626 -7.246 -22.100 1.475 3.106 -0.668 C9 EHC 8 EHC C10 C9 C 0 1 Y N N 5.477 -6.974 -22.814 0.169 3.494 -0.423 C10 EHC 9 EHC C12 C10 C 0 1 Y N N 4.349 -6.392 -20.748 -0.471 1.191 -0.179 C12 EHC 10 EHC C13 C11 C 0 1 N N N 5.816 -5.274 -15.978 3.108 -0.392 1.671 C13 EHC 11 EHC N1 N1 N 0 1 N N N 5.537 -6.515 -18.637 1.195 -0.550 -0.429 N1 EHC 12 EHC C3 C12 C 0 1 Y N N 7.778 -8.455 -15.651 5.123 -1.699 -1.211 C3 EHC 13 EHC C1 C13 C 0 1 Y N N 6.425 -6.581 -16.354 3.474 -0.867 0.325 C1 EHC 14 EHC C15 C14 C 0 1 Y N N 2.409 -6.856 -19.238 -2.570 -0.004 -0.810 C15 EHC 15 EHC C16 C15 C 0 1 Y N N 1.288 -6.443 -18.545 -3.530 -0.957 -0.561 C16 EHC 16 EHC C17 C16 C 0 1 Y N N 0.885 -5.120 -18.620 -3.460 -1.761 0.571 C17 EHC 17 EHC C18 C17 C 0 1 Y N N 1.573 -4.175 -19.354 -2.404 -1.584 1.464 C18 EHC 18 EHC C19 C18 C 0 1 Y N N 2.706 -4.603 -20.048 -1.437 -0.635 1.221 C19 EHC 19 EHC C2 C19 C 0 1 Y N N 7.179 -7.244 -15.389 4.789 -1.250 0.048 C2 EHC 20 EHC C20 C20 C 0 1 N N N 0.320 -7.196 -17.673 -4.778 -1.364 -1.319 C20 EHC 21 EHC C21 C21 C 0 1 N N N -0.376 -6.041 -16.991 -5.548 -2.180 -0.254 C21 EHC 22 EHC O1 O1 O 0 1 N N N 6.249 -4.728 -14.951 4.058 -0.247 2.615 O1 EHC 23 EHC O2 O2 O 0 1 N N N 4.897 -4.821 -16.696 1.949 -0.131 1.929 O2 EHC 24 EHC O3 O3 O 0 1 N N N -0.239 -4.901 -17.874 -4.498 -2.642 0.613 O3 EHC 25 EHC CL1 CL1 CL 0 0 N N N 2.907 -6.216 -23.050 -2.439 3.037 0.134 CL1 EHC 26 EHC H1 H1 H 0 1 N N N 8.116 -9.978 -17.107 4.436 -2.116 -3.193 H1 EHC 27 EHC H2 H2 H 0 1 N N N 6.822 -8.856 -18.853 2.121 -1.435 -2.738 H2 EHC 28 EHC H3 H3 H 0 1 N N N 7.566 -7.318 -20.183 2.838 1.473 -0.863 H3 EHC 29 EHC H4 H4 H 0 1 N N N 7.512 -7.578 -22.621 2.230 3.855 -0.858 H4 EHC 30 EHC H5 H5 H 0 1 N N N 5.458 -7.094 -23.887 -0.090 4.542 -0.424 H5 EHC 31 EHC H6 H6 H 0 1 N N N 4.899 -5.827 -18.292 0.519 -1.222 -0.249 H6 EHC 32 EHC H7 H7 H 0 1 N N N 8.350 -8.955 -14.883 6.138 -2.003 -1.421 H7 EHC 33 EHC H8 H8 H 0 1 N N N 2.730 -7.885 -19.179 -2.635 0.612 -1.695 H8 EHC 34 EHC H9 H9 H 0 1 N N N 1.248 -3.146 -19.390 -2.342 -2.199 2.350 H9 EHC 35 EHC H10 H10 H 0 1 N N N 3.271 -3.885 -20.624 -0.622 -0.506 1.918 H10 EHC 36 EHC H11 H11 H 0 1 N N N 7.296 -6.798 -14.413 5.540 -1.203 0.822 H11 EHC 37 EHC H12 H12 H 0 1 N N N -0.380 -7.800 -18.268 -5.350 -0.489 -1.628 H12 EHC 38 EHC H13 H13 H 0 1 N N N 0.840 -7.843 -16.951 -4.526 -1.986 -2.179 H13 EHC 39 EHC H14 H14 H 0 1 N N N 0.099 -5.830 -16.021 -6.245 -1.543 0.290 H14 EHC 40 EHC H15 H15 H 0 1 N N N -1.439 -6.276 -16.836 -6.070 -3.019 -0.713 H15 EHC 41 EHC H16 H16 H 0 1 N N N 5.776 -3.919 -14.798 3.770 0.068 3.483 H16 EHC 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 EHC CL1 C11 SING N N 1 EHC C10 C11 DOUB Y N 2 EHC C10 C9 SING Y N 3 EHC C11 C12 SING Y N 4 EHC C9 C8 DOUB Y N 5 EHC C12 C7 DOUB Y N 6 EHC C12 C14 SING N N 7 EHC C8 C7 SING Y N 8 EHC C19 C14 SING Y N 9 EHC C19 C18 DOUB Y N 10 EHC C7 N1 SING N N 11 EHC C14 C15 DOUB Y N 12 EHC C18 C17 SING Y N 13 EHC C15 C16 SING Y N 14 EHC N1 C6 SING N N 15 EHC C17 C16 DOUB Y N 16 EHC C17 O3 SING N N 17 EHC C16 C20 SING N N 18 EHC C5 C6 DOUB Y N 19 EHC C5 C4 SING Y N 20 EHC O3 C21 SING N N 21 EHC C20 C21 SING N N 22 EHC C6 C1 SING Y N 23 EHC C4 C3 DOUB Y N 24 EHC O2 C13 DOUB N N 25 EHC C1 C13 SING N N 26 EHC C1 C2 DOUB Y N 27 EHC C13 O1 SING N N 28 EHC C3 C2 SING Y N 29 EHC C4 H1 SING N N 30 EHC C5 H2 SING N N 31 EHC C8 H3 SING N N 32 EHC C9 H4 SING N N 33 EHC C10 H5 SING N N 34 EHC N1 H6 SING N N 35 EHC C3 H7 SING N N 36 EHC C15 H8 SING N N 37 EHC C18 H9 SING N N 38 EHC C19 H10 SING N N 39 EHC C2 H11 SING N N 40 EHC C20 H12 SING N N 41 EHC C20 H13 SING N N 42 EHC C21 H14 SING N N 43 EHC C21 H15 SING N N 44 EHC O1 H16 SING N N 45 # # 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 EHC InChI InChI 1.03 "InChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25)" EHC InChIKey InChI 1.03 LOEBSRSQBHSNFT-UHFFFAOYSA-N EHC SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc4OCCc4c3" EHC SMILES CACTVS 3.385 "OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc4OCCc4c3" EHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)Nc2cccc(c2c3ccc4c(c3)CCO4)Cl" EHC SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)Nc2cccc(c2c3ccc4c(c3)CCO4)Cl" # _pdbx_chem_comp_identifier.comp_id EHC _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-2-(2,3-dihydro-1-benzofuran-5-yl)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 EHC "Create component" 2019-12-24 PDBJ EHC "Initial release" 2020-04-15 RCSB ##