data_ZOM # _chem_comp.id ZOM _chem_comp.name "[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C15 H14 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Zomepirac _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 291.730 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZOM _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 3R8H _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 ZOM CL CL CL 0 0 N N N 32.215 19.683 14.954 -5.722 -1.246 -0.411 CL ZOM 1 ZOM N1 N1 N 0 1 Y N N 30.855 27.755 14.180 1.612 -0.282 0.359 N1 ZOM 2 ZOM C2 C2 C 0 1 Y N N 30.953 28.374 12.842 2.602 -0.380 -0.562 C2 ZOM 3 ZOM C3 C3 C 0 1 Y N N 31.373 27.380 11.983 2.438 0.596 -1.488 C3 ZOM 4 ZOM C4 C4 C 0 1 Y N N 31.663 26.261 12.705 1.305 1.334 -1.138 C4 ZOM 5 ZOM C5 C5 C 0 1 Y N N 31.386 26.442 14.063 0.795 0.772 0.016 C5 ZOM 6 ZOM C6 C6 C 0 1 N N N 31.541 25.554 15.315 -0.394 1.220 0.746 C6 ZOM 7 ZOM O6 O6 O 0 1 N N N 31.731 26.088 16.413 -0.297 2.094 1.588 O6 ZOM 8 ZOM C7 C7 C 0 1 N N N 30.527 29.822 12.621 3.705 -1.407 -0.556 C7 ZOM 9 ZOM C8 C8 C 0 1 N N N 28.997 29.800 12.371 4.924 -0.830 0.115 C8 ZOM 10 ZOM C9 C9 C 0 1 N N N 30.550 28.408 15.502 1.437 -1.155 1.522 C9 ZOM 11 ZOM OH OH O 0 1 N N N 28.681 30.338 11.284 4.900 0.299 0.545 OH ZOM 12 ZOM C10 C10 C 0 1 N N N 32.126 24.912 12.108 0.742 2.518 -1.883 C10 ZOM 13 ZOM C1B C1B C 0 1 Y N N 31.687 24.087 15.193 -1.710 0.611 0.460 C1B ZOM 14 ZOM C2B C2B C 0 1 Y N N 32.904 23.580 15.673 -2.862 1.115 1.067 C2B ZOM 15 ZOM C3B C3B C 0 1 Y N N 32.988 22.161 15.540 -4.087 0.543 0.796 C3B ZOM 16 ZOM C4B C4B C 0 1 Y N N 31.976 21.376 15.037 -4.176 -0.530 -0.076 C4B ZOM 17 ZOM C5B C5B C 0 1 Y N N 30.766 21.902 14.542 -3.037 -1.034 -0.681 C5B ZOM 18 ZOM C6B C6B C 0 1 Y N N 30.638 23.305 14.660 -1.807 -0.467 -0.423 C6B ZOM 19 ZOM OXT OXT O 0 1 N N N 28.184 29.396 13.306 6.037 -1.571 0.235 OXT ZOM 20 ZOM H3 H3 H 0 1 N N N 31.458 27.473 10.910 3.071 0.771 -2.345 H3 ZOM 21 ZOM H7 H7 H 0 1 N N N 30.763 30.431 13.506 3.375 -2.292 -0.012 H7 ZOM 22 ZOM H7A H7A H 0 1 N N N 31.052 30.249 11.754 3.950 -1.682 -1.582 H7A ZOM 23 ZOM H9 H9 H 0 1 N N N 30.556 27.648 16.297 1.979 -0.740 2.372 H9 ZOM 24 ZOM H9A H9A H 0 1 N N N 31.312 29.171 15.718 0.377 -1.227 1.767 H9A ZOM 25 ZOM H9B H9B H 0 1 N N N 29.559 28.882 15.456 1.825 -2.147 1.293 H9B ZOM 26 ZOM H10 H10 H 0 1 N N N 33.225 24.877 12.089 0.084 2.167 -2.678 H10 ZOM 27 ZOM H10A H10A H 0 0 N N N 31.743 24.087 12.727 0.177 3.145 -1.193 H10A ZOM 28 ZOM H10B H10B H 0 0 N N N 31.739 24.812 11.083 1.558 3.096 -2.315 H10B ZOM 29 ZOM H2B H2B H 0 1 N N N 33.687 24.193 16.095 -2.794 1.950 1.748 H2B ZOM 30 ZOM H3B H3B H 0 1 N N N 33.900 21.675 15.853 -4.979 0.931 1.265 H3B ZOM 31 ZOM H5B H5B H 0 1 N N N 29.997 21.282 14.107 -3.112 -1.870 -1.360 H5B ZOM 32 ZOM H6B H6B H 0 1 N N N 29.726 23.786 14.338 -0.919 -0.861 -0.896 H6B ZOM 33 ZOM HOXT HOXT H 0 0 N N N 27.288 29.570 13.044 6.794 -1.158 0.673 HOXT ZOM 34 # # 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 ZOM CL C4B SING N N 1 ZOM C2 N1 SING Y N 2 ZOM C5 N1 SING Y N 3 ZOM N1 C9 SING N N 4 ZOM C3 C2 DOUB Y N 5 ZOM C7 C2 SING N N 6 ZOM C3 C4 SING Y N 7 ZOM C3 H3 SING N N 8 ZOM C10 C4 SING N N 9 ZOM C4 C5 DOUB Y N 10 ZOM C5 C6 SING N N 11 ZOM C1B C6 SING N N 12 ZOM C6 O6 DOUB N N 13 ZOM C8 C7 SING N N 14 ZOM C7 H7 SING N N 15 ZOM C7 H7A SING N N 16 ZOM OH C8 DOUB N N 17 ZOM C8 OXT SING N N 18 ZOM C9 H9 SING N N 19 ZOM C9 H9A SING N N 20 ZOM C9 H9B SING N N 21 ZOM C10 H10 SING N N 22 ZOM C10 H10A SING N N 23 ZOM C10 H10B SING N N 24 ZOM C6B C1B DOUB Y N 25 ZOM C1B C2B SING Y N 26 ZOM C3B C2B DOUB Y N 27 ZOM C2B H2B SING N N 28 ZOM C4B C3B SING Y N 29 ZOM C3B H3B SING N N 30 ZOM C5B C4B DOUB Y N 31 ZOM C5B C6B SING Y N 32 ZOM C5B H5B SING N N 33 ZOM C6B H6B SING N N 34 ZOM OXT HOXT SING N N 35 # # 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 ZOM SMILES ACDLabs 12.01 "O=C(c1c(cc(n1C)CC(=O)O)C)c2ccc(Cl)cc2" ZOM SMILES_CANONICAL CACTVS 3.370 "Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2" ZOM SMILES CACTVS 3.370 "Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2" ZOM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)CC(=O)O" ZOM SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)CC(=O)O" ZOM InChI InChI 1.03 "InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)" ZOM InChIKey InChI 1.03 ZXVNMYWKKDOREA-UHFFFAOYSA-N # # 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 ZOM "SYSTEMATIC NAME" ACDLabs 12.01 "[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid" ZOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[5-(4-chlorophenyl)carbonyl-1,4-dimethyl-pyrrol-2-yl]ethanoic 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 ZOM "Create component" 2011-03-29 RCSB ZOM "Modify aromatic_flag" 2011-06-04 RCSB ZOM "Modify descriptor" 2011-06-04 RCSB ZOM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZOM _pdbx_chem_comp_synonyms.name Zomepirac _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##