data_7HM # _chem_comp.id 7HM _chem_comp.name "3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-28 _chem_comp.pdbx_modified_date 2016-11-25 _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 393.820 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HM _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 5TRI _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 7HM C13 C1 C 0 1 N N N 23.950 7.834 14.813 1.562 2.352 -0.024 C13 7HM 1 7HM C18 C2 C 0 1 Y N N 22.708 10.814 12.862 4.610 0.477 1.179 C18 7HM 2 7HM C17 C3 C 0 1 Y N N 23.459 10.701 11.716 5.218 0.143 -0.017 C17 7HM 3 7HM C16 C4 C 0 1 Y N N 24.456 9.753 11.606 4.642 0.524 -1.216 C16 7HM 4 7HM C15 C5 C 0 1 Y N N 24.685 8.889 12.664 3.459 1.238 -1.217 C15 7HM 5 7HM C19 C6 C 0 1 Y N N 22.950 9.947 13.911 3.427 1.192 1.177 C19 7HM 6 7HM C20 C7 C 0 1 N N N 22.721 5.617 11.532 -1.652 -1.047 -1.327 C20 7HM 7 7HM C21 C8 C 0 1 Y N N 21.678 5.580 10.455 -1.505 -2.471 -0.853 C21 7HM 8 7HM C22 C9 C 0 1 Y N N 20.518 4.995 10.939 -1.531 -2.427 0.544 C22 7HM 9 7HM C23 C10 C 0 1 N N N 20.741 4.572 12.337 -1.689 -1.020 0.959 C23 7HM 10 7HM C27 C11 C 0 1 Y N N 19.489 5.233 8.789 -1.273 -4.814 0.603 C27 7HM 11 7HM CL1 CL1 CL 0 0 N N N 23.109 11.738 10.363 6.705 -0.754 -0.014 CL1 7HM 12 7HM C2 C12 C 0 1 Y N N 23.559 2.780 15.315 -3.328 3.126 -0.075 C2 7HM 13 7HM C3 C13 C 0 1 Y N N 22.911 3.162 14.139 -3.191 1.735 -0.100 C3 7HM 14 7HM C4 C14 C 0 1 Y N N 22.791 4.522 13.813 -1.910 1.164 -0.095 C4 7HM 15 7HM C5 C15 C 0 1 Y N N 23.352 5.481 14.666 -0.789 1.990 -0.063 C5 7HM 16 7HM C6 C16 C 0 1 Y N N 24.014 5.087 15.829 -0.943 3.365 -0.038 C6 7HM 17 7HM C7 C17 C 0 1 Y N N 24.113 3.741 16.146 -2.209 3.928 -0.044 C7 7HM 18 7HM C8 C18 C 0 1 N N N 22.412 2.100 13.211 -4.386 0.873 -0.133 C8 7HM 19 7HM O9 O1 O 0 1 N N N 21.505 1.308 13.713 -5.615 1.425 -0.138 O9 7HM 20 7HM O10 O2 O 0 1 N N N 22.804 2.032 12.047 -4.263 -0.336 -0.155 O10 7HM 21 7HM N11 N1 N 0 1 N N N 22.059 4.913 12.637 -1.760 -0.221 -0.119 N11 7HM 22 7HM O12 O3 O 0 1 N N N 23.136 6.780 14.280 0.457 1.445 -0.057 O12 7HM 23 7HM C14 C19 C 0 1 Y N N 23.911 8.950 13.814 2.851 1.572 -0.022 C14 7HM 24 7HM O24 O4 O 0 1 N N N 19.977 4.026 13.102 -1.749 -0.638 2.112 O24 7HM 25 7HM C25 C20 C 0 1 Y N N 21.734 6.010 9.137 -1.365 -3.673 -1.507 C25 7HM 26 7HM C26 C21 C 0 1 Y N N 20.638 5.831 8.308 -1.249 -4.846 -0.780 C26 7HM 27 7HM C28 C22 C 0 1 Y N N 19.411 4.832 10.110 -1.412 -3.614 1.269 C28 7HM 28 7HM H34 H1 H 0 1 N N N 24.983 7.483 14.950 1.529 2.997 -0.902 H34 7HM 29 7HM H33 H2 H 0 1 N N N 23.547 8.174 15.778 1.504 2.962 0.877 H33 7HM 30 7HM H37 H3 H 0 1 N N N 21.940 11.569 12.941 5.057 0.176 2.115 H37 7HM 31 7HM H36 H4 H 0 1 N N N 25.050 9.686 10.707 5.117 0.263 -2.150 H36 7HM 32 7HM H35 H5 H 0 1 N N N 25.477 8.158 12.593 3.010 1.536 -2.153 H35 7HM 33 7HM H38 H6 H 0 1 N N N 22.381 10.047 14.823 2.949 1.449 2.111 H38 7HM 34 7HM H39 H7 H 0 1 N N N 23.636 5.093 11.218 -0.777 -0.752 -1.906 H39 7HM 35 7HM H40 H8 H 0 1 N N N 22.968 6.652 11.811 -2.553 -0.945 -1.933 H40 7HM 36 7HM H43 H9 H 0 1 N N N 18.648 5.078 8.130 -1.182 -5.732 1.163 H43 7HM 37 7HM H29 H10 H 0 1 N N N 23.629 1.735 15.578 -4.312 3.572 -0.084 H29 7HM 38 7HM H30 H11 H 0 1 N N N 24.449 5.830 16.482 -0.072 4.003 -0.013 H30 7HM 39 7HM H31 H12 H 0 1 N N N 24.626 3.439 17.047 -2.319 5.003 -0.029 H31 7HM 40 7HM H32 H13 H 0 1 N N N 21.215 0.696 13.047 -6.369 0.819 -0.160 H32 7HM 41 7HM H41 H14 H 0 1 N N N 22.628 6.482 8.759 -1.346 -3.701 -2.586 H41 7HM 42 7HM H42 H15 H 0 1 N N N 20.682 6.161 7.280 -1.140 -5.790 -1.295 H42 7HM 43 7HM H44 H16 H 0 1 N N N 18.501 4.397 10.495 -1.431 -3.593 2.349 H44 7HM 44 # 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 7HM C26 C27 DOUB Y N 1 7HM C26 C25 SING Y N 2 7HM C27 C28 SING Y N 3 7HM C25 C21 DOUB Y N 4 7HM C28 C22 DOUB Y N 5 7HM CL1 C17 SING N N 6 7HM C21 C22 SING Y N 7 7HM C21 C20 SING N N 8 7HM C22 C23 SING N N 9 7HM C20 N11 SING N N 10 7HM C16 C17 DOUB Y N 11 7HM C16 C15 SING Y N 12 7HM C17 C18 SING Y N 13 7HM O10 C8 DOUB N N 14 7HM C23 N11 SING N N 15 7HM C23 O24 DOUB N N 16 7HM N11 C4 SING N N 17 7HM C15 C14 DOUB Y N 18 7HM C18 C19 DOUB Y N 19 7HM C8 O9 SING N N 20 7HM C8 C3 SING N N 21 7HM C4 C3 DOUB Y N 22 7HM C4 C5 SING Y N 23 7HM C14 C19 SING Y N 24 7HM C14 C13 SING N N 25 7HM C3 C2 SING Y N 26 7HM O12 C5 SING N N 27 7HM O12 C13 SING N N 28 7HM C5 C6 DOUB Y N 29 7HM C2 C7 DOUB Y N 30 7HM C6 C7 SING Y N 31 7HM C13 H34 SING N N 32 7HM C13 H33 SING N N 33 7HM C18 H37 SING N N 34 7HM C16 H36 SING N N 35 7HM C15 H35 SING N N 36 7HM C19 H38 SING N N 37 7HM C20 H39 SING N N 38 7HM C20 H40 SING N N 39 7HM C27 H43 SING N N 40 7HM C2 H29 SING N N 41 7HM C6 H30 SING N N 42 7HM C7 H31 SING N N 43 7HM O9 H32 SING N N 44 7HM C25 H41 SING N N 45 7HM C26 H42 SING N N 46 7HM C28 H44 SING N N 47 # 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 7HM SMILES ACDLabs 12.01 "C(Oc1c(c(ccc1)C(O)=O)N2Cc3c(C2=O)cccc3)c4ccc(cc4)Cl" 7HM InChI InChI 1.03 "InChI=1S/C22H16ClNO4/c23-16-10-8-14(9-11-16)13-28-19-7-3-6-18(22(26)27)20(19)24-12-15-4-1-2-5-17(15)21(24)25/h1-11H,12-13H2,(H,26,27)" 7HM InChIKey InChI 1.03 CZTVXWXZRFSBPJ-UHFFFAOYSA-N 7HM SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O" 7HM SMILES CACTVS 3.385 "OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O" 7HM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2=O)c3c(cccc3OCc4ccc(cc4)Cl)C(=O)O" 7HM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CN(C2=O)c3c(cccc3OCc4ccc(cc4)Cl)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 7HM "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid" 7HM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-chlorophenyl)methoxy]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)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 7HM "Create component" 2016-10-28 RCSB 7HM "Initial release" 2016-11-30 RCSB #