data_D72 # _chem_comp.id D72 _chem_comp.name "(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl2 F3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 385.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D72 _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 3NTG _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 D72 C1 C1 C 0 1 Y N N 60.022 45.711 77.973 0.193 2.113 0.175 C1 D72 1 D72 C2 C2 C 0 1 Y N N 57.612 44.441 77.397 0.904 -0.554 -0.253 C2 D72 2 D72 C3 C3 C 0 1 Y N N 58.825 46.300 78.304 -0.755 1.197 -0.285 C3 D72 3 D72 C4 C4 C 0 1 Y N N 60.004 44.473 77.369 1.483 1.693 0.418 C4 D72 4 D72 C5 C5 C 0 1 Y N N 58.812 43.842 77.071 1.841 0.364 0.206 C5 D72 5 D72 C6 C6 C 0 1 Y N N 57.633 45.668 78.013 -0.393 -0.146 -0.501 C6 D72 6 D72 C7 C7 C 0 1 N N N 58.780 47.614 78.895 -2.141 1.601 -0.556 C7 D72 7 D72 CL8 CL8 CL 0 0 N N N 61.504 43.739 76.966 2.668 2.826 0.990 CL8 D72 8 D72 O9 O9 O 0 1 N N N 58.842 42.601 76.463 3.115 -0.038 0.450 O9 D72 9 D72 O10 O10 O 0 1 N N N 56.402 46.222 78.311 -1.330 -1.017 -0.950 O10 D72 10 D72 C11 C11 C 0 1 N N N 57.609 47.987 79.399 -3.076 0.623 -0.674 C11 D72 11 D72 C12 C12 C 0 1 N N N 57.578 49.411 79.883 -4.423 0.957 -0.954 C12 D72 12 D72 C13 C13 C 0 1 N N R 56.428 47.090 79.464 -2.673 -0.819 -0.507 C13 D72 13 D72 C14 C14 C 0 1 N N N 56.357 46.338 80.796 -2.782 -1.207 0.969 C14 D72 14 D72 O15 O15 O 0 1 N N N 56.278 49.885 80.243 -5.350 -0.017 -1.072 O15 D72 15 D72 O16 O16 O 0 1 N N N 58.672 50.040 79.836 -4.745 2.123 -1.089 O16 D72 16 D72 C17 C17 C 0 1 N N N 58.268 42.764 75.163 4.040 0.046 -0.636 C17 D72 17 D72 C18 C18 C 0 1 N N N 58.903 41.807 74.185 5.413 -0.447 -0.174 C18 D72 18 D72 C19 C19 C 0 1 N N N 60.198 42.419 73.715 5.331 -1.935 0.172 C19 D72 19 D72 C20 C20 C 0 1 N N N 58.023 41.622 72.979 6.433 -0.240 -1.296 C20 D72 20 D72 F21 F21 F 0 1 N N N 56.294 47.176 81.859 -1.917 -0.408 1.725 F21 D72 21 D72 F22 F22 F 0 1 N N N 57.435 45.547 81.036 -4.097 -1.014 1.406 F22 D72 22 D72 F23 F23 F 0 1 N N N 55.230 45.584 80.861 -2.431 -2.552 1.125 F23 D72 23 D72 CL24 CL24 CL 0 0 N N N 56.086 43.693 77.050 1.361 -2.208 -0.514 CL24 D72 24 D72 H1 H1 H 0 1 N N N 60.957 46.209 78.182 -0.082 3.145 0.336 H1 D72 25 D72 H7 H7 H 0 1 N N N 59.647 48.257 78.926 -2.408 2.643 -0.657 H7 D72 26 D72 H13 H13 H 0 1 N N N 55.514 47.700 79.430 -3.342 -1.450 -1.092 H13 D72 27 D72 H17 H17 H 0 1 N N N 57.188 42.562 75.217 3.690 -0.574 -1.461 H17 D72 28 D72 H17A H17A H 0 0 N N N 58.437 43.796 74.820 4.119 1.082 -0.967 H17A D72 29 D72 H18 H18 H 0 1 N N N 59.058 40.836 74.677 5.724 0.115 0.707 H18 D72 30 D72 H19 H19 H 0 1 N N N 60.685 41.742 72.998 4.605 -2.082 0.972 H19 D72 31 D72 H19A H19A H 0 0 N N N 59.992 43.383 73.226 5.020 -2.496 -0.709 H19A D72 32 D72 H19B H19B H 0 0 N N N 60.862 42.579 74.577 6.309 -2.286 0.501 H19B D72 33 D72 H20 H20 H 0 1 N N N 58.502 40.922 72.279 6.491 0.820 -1.543 H20 D72 34 D72 H20A H20A H 0 0 N N N 57.050 41.217 73.294 7.411 -0.591 -0.968 H20A D72 35 D72 H20B H20B H 0 0 N N N 57.873 42.592 72.482 6.122 -0.802 -2.177 H20B D72 36 D72 H131 H131 H 0 0 N N N 56.327 50.808 80.464 -6.240 0.308 -1.263 H131 D72 37 # 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 D72 C1 C3 DOUB Y N 1 D72 C1 C4 SING Y N 2 D72 C1 H1 SING N N 3 D72 C2 C5 SING Y N 4 D72 C2 C6 DOUB Y N 5 D72 C2 CL24 SING N N 6 D72 C3 C6 SING Y N 7 D72 C3 C7 SING N N 8 D72 C4 C5 DOUB Y N 9 D72 C4 CL8 SING N N 10 D72 C5 O9 SING N N 11 D72 C6 O10 SING N N 12 D72 C7 C11 DOUB N N 13 D72 C7 H7 SING N N 14 D72 O9 C17 SING N N 15 D72 O10 C13 SING N N 16 D72 C11 C12 SING N N 17 D72 C11 C13 SING N N 18 D72 C12 O15 SING N N 19 D72 C12 O16 DOUB N N 20 D72 C13 C14 SING N N 21 D72 C13 H13 SING N N 22 D72 C14 F21 SING N N 23 D72 C14 F22 SING N N 24 D72 C14 F23 SING N N 25 D72 C17 C18 SING N N 26 D72 C17 H17 SING N N 27 D72 C17 H17A SING N N 28 D72 C18 C19 SING N N 29 D72 C18 C20 SING N N 30 D72 C18 H18 SING N N 31 D72 C19 H19 SING N N 32 D72 C19 H19A SING N N 33 D72 C19 H19B SING N N 34 D72 C20 H20 SING N N 35 D72 C20 H20A SING N N 36 D72 C20 H20B SING N N 37 D72 O15 H131 SING N N 38 # 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 D72 SMILES ACDLabs 12.01 "O=C(O)C1=Cc2c(OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2" D72 SMILES_CANONICAL CACTVS 3.370 "CC(C)COc1c(Cl)cc2C=C([C@@H](Oc2c1Cl)C(F)(F)F)C(O)=O" D72 SMILES CACTVS 3.370 "CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl)C(F)(F)F)C(O)=O" D72 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O)C(F)(F)F)Cl" D72 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F)F)Cl" D72 InChI InChI 1.03 "InChI=1S/C15H13Cl2F3O4/c1-6(2)5-23-12-9(16)4-7-3-8(14(21)22)13(15(18,19)20)24-11(7)10(12)17/h3-4,6,13H,5H2,1-2H3,(H,21,22)/t13-/m1/s1" D72 InChIKey InChI 1.03 FQKMILFVTQADHR-CYBMUJFWSA-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 D72 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" D72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic 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 D72 "Create component" 2010-07-13 RCSB D72 "Modify descriptor" 2011-06-04 RCSB #