data_M15 # _chem_comp.id M15 _chem_comp.name "{5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl F I N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-16 _chem_comp.pdbx_modified_date 2014-04-25 _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 463.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M15 _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 4LB3 _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 M15 F24 F24 F 0 1 N N N 4.186 -3.974 11.372 1.447 0.639 2.194 F24 M15 1 M15 C2 C2 C 0 1 Y N N 5.409 -4.485 11.543 2.176 0.704 1.058 C2 M15 2 M15 C4 C4 C 0 1 Y N N 6.232 -3.951 12.525 3.490 0.268 1.053 C4 M15 3 M15 C6 C6 C 0 1 Y N N 7.501 -4.477 12.670 4.235 0.335 -0.110 C6 M15 4 M15 I23 I23 I 0 1 N N N 8.834 -3.581 13.978 6.224 -0.324 -0.118 I23 M15 5 M15 C5 C5 C 0 1 Y N N 7.941 -5.521 11.873 3.668 0.836 -1.267 C5 M15 6 M15 C3 C3 C 0 1 Y N N 7.096 -6.043 10.900 2.355 1.271 -1.263 C3 M15 7 M15 C1 C1 C 0 1 Y N N 5.813 -5.526 10.729 1.607 1.200 -0.103 C1 M15 8 M15 C7 C7 C 0 1 N N N 4.847 -6.046 9.662 0.177 1.674 -0.099 C7 M15 9 M15 N8 N8 N 0 1 N N N 5.567 -6.875 8.721 -0.721 0.516 -0.089 N8 M15 10 M15 C9 C9 C 0 1 N N N 5.617 -8.196 8.830 -2.057 0.700 -0.084 C9 M15 11 M15 O16 O16 O 0 1 N N N 5.074 -8.773 9.764 -2.516 1.826 -0.087 O16 M15 12 M15 C10 C10 C 0 1 Y N N 6.494 -8.932 7.861 -2.961 -0.465 -0.074 C10 M15 13 M15 C12 C12 C 0 1 Y N N 7.076 -10.106 8.317 -2.437 -1.761 -0.070 C12 M15 14 M15 C14 C14 C 0 1 Y N N 7.951 -10.837 7.539 -3.286 -2.845 -0.061 C14 M15 15 M15 C15 C15 C 0 1 Y N N 8.247 -10.348 6.285 -4.660 -2.657 -0.056 C15 M15 16 M15 CL2 CL2 CL 0 0 N N N 9.361 -11.236 5.259 -5.720 -4.033 -0.044 CL2 M15 17 M15 C13 C13 C 0 1 Y N N 7.703 -9.173 5.793 -5.191 -1.381 -0.059 C13 M15 18 M15 C11 C11 C 0 1 Y N N 6.818 -8.459 6.594 -4.350 -0.279 -0.063 C11 M15 19 M15 O17 O17 O 0 1 N N N 6.214 -7.322 6.152 -4.869 0.974 -0.066 O17 M15 20 M15 C18 C18 C 0 1 N N N 6.752 -6.603 5.062 -6.294 1.086 -0.066 C18 M15 21 M15 C19 C19 C 0 1 N N N 7.992 -5.841 5.491 -6.683 2.542 -0.070 C19 M15 22 M15 O20 O20 O 0 1 N N N 8.704 -5.398 4.558 -5.829 3.396 -0.073 O20 M15 23 M15 O21 O21 O 0 1 N N N 8.209 -5.688 6.711 -7.980 2.889 -0.070 O21 M15 24 M15 H1 H1 H 0 1 N N N 5.889 -3.146 13.158 3.933 -0.123 1.957 H1 M15 25 M15 H2 H2 H 0 1 N N N 8.933 -5.927 12.006 4.250 0.888 -2.175 H2 M15 26 M15 H3 H3 H 0 1 N N N 7.436 -6.854 10.273 1.913 1.662 -2.167 H3 M15 27 M15 H4 H4 H 0 1 N N N 4.396 -5.195 9.130 -0.002 2.280 0.789 H4 M15 28 M15 H5 H5 H 0 1 N N N 4.055 -6.640 10.142 -0.010 2.272 -0.991 H5 M15 29 M15 H6 H6 H 0 1 N N N 6.045 -6.436 7.960 -0.355 -0.382 -0.086 H6 M15 30 M15 H7 H7 H 0 1 N N N 6.837 -10.458 9.310 -1.368 -1.912 -0.075 H7 M15 31 M15 H8 H8 H 0 1 N N N 8.387 -11.757 7.899 -2.880 -3.846 -0.058 H8 M15 32 M15 H9 H9 H 0 1 N N N 7.961 -8.818 4.806 -6.262 -1.243 -0.055 H9 M15 33 M15 H10 H10 H 0 1 N N N 6.000 -5.891 4.691 -6.697 0.600 -0.954 H10 M15 34 M15 H11 H11 H 0 1 N N N 7.019 -7.307 4.260 -6.696 0.605 0.826 H11 M15 35 M15 H12 H12 H 0 1 N N N 9.003 -5.180 6.831 -8.181 3.835 -0.073 H12 M15 36 # 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 M15 O20 C19 DOUB N N 1 M15 C18 C19 SING N N 2 M15 C18 O17 SING N N 3 M15 CL2 C15 SING N N 4 M15 C19 O21 SING N N 5 M15 C13 C15 DOUB Y N 6 M15 C13 C11 SING Y N 7 M15 O17 C11 SING N N 8 M15 C15 C14 SING Y N 9 M15 C11 C10 DOUB Y N 10 M15 C14 C12 DOUB Y N 11 M15 C10 C12 SING Y N 12 M15 C10 C9 SING N N 13 M15 N8 C9 SING N N 14 M15 N8 C7 SING N N 15 M15 C9 O16 DOUB N N 16 M15 C7 C1 SING N N 17 M15 C1 C3 DOUB Y N 18 M15 C1 C2 SING Y N 19 M15 C3 C5 SING Y N 20 M15 F24 C2 SING N N 21 M15 C2 C4 DOUB Y N 22 M15 C5 C6 DOUB Y N 23 M15 C4 C6 SING Y N 24 M15 C6 I23 SING N N 25 M15 C4 H1 SING N N 26 M15 C5 H2 SING N N 27 M15 C3 H3 SING N N 28 M15 C7 H4 SING N N 29 M15 C7 H5 SING N N 30 M15 N8 H6 SING N N 31 M15 C12 H7 SING N N 32 M15 C14 H8 SING N N 33 M15 C13 H9 SING N N 34 M15 C18 H10 SING N N 35 M15 C18 H11 SING N N 36 M15 O21 H12 SING N N 37 # 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 M15 SMILES ACDLabs 12.01 "O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2F" M15 InChI InChI 1.03 "InChI=1S/C16H12ClFINO4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8H2,(H,20,23)(H,21,22)" M15 InChIKey InChI 1.03 ATJRPHWOUZQPIU-UHFFFAOYSA-N M15 SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2F" M15 SMILES CACTVS 3.385 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc2F" M15 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)I" M15 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)I" # 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 M15 "SYSTEMATIC NAME" ACDLabs 12.01 "{5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid" M15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-chloranyl-2-[(2-fluoranyl-4-iodanyl-phenyl)methylcarbamoyl]phenoxy]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 M15 "Create component" 2013-07-16 RCSB M15 "Initial release" 2014-04-30 RCSB #