data_52B # _chem_comp.id 52B _chem_comp.name "(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H5 Cl2 F3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-22 _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 313.057 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52B _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 3LN0 _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 52B C1 C1 C 0 1 Y N N 68.116 14.442 8.097 1.700 -1.673 0.058 C1 52B 1 52B F1 F1 F 0 1 N N N 72.316 18.342 7.027 -0.749 0.445 1.707 F1 52B 2 52B CL1 CL1 CL 0 0 N N N 67.686 12.739 10.204 4.334 -1.816 0.651 CL1 52B 3 52B C2 C2 C 0 1 Y N N 70.825 14.221 8.363 1.811 1.045 -0.553 C2 52B 4 52B F2 F2 F 0 1 N N N 70.476 17.959 8.150 -3.023 0.619 1.569 F2 52B 5 52B CL2 CL2 CL 0 0 N N N 72.529 14.088 8.491 1.895 2.737 -0.931 CL2 52B 6 52B C3 C3 C 0 1 Y N N 68.939 15.150 7.233 0.548 -0.999 -0.344 C3 52B 7 52B F3 F3 F 0 1 N N N 70.422 19.224 6.393 -1.706 2.417 1.064 F3 52B 8 52B C4 C4 C 0 1 Y N N 68.658 13.644 9.089 2.894 -0.985 0.151 C4 52B 9 52B C5 C5 C 0 1 Y N N 70.019 13.529 9.232 2.948 0.366 -0.153 C5 52B 10 52B C6 C6 C 0 1 Y N N 70.305 15.021 7.374 0.606 0.371 -0.653 C6 52B 11 52B C7 C7 C 0 1 N N N 68.443 15.974 6.134 -0.746 -1.690 -0.456 C7 52B 12 52B C8 C8 C 0 1 N N N 69.355 16.732 5.520 -1.867 -0.929 -0.523 C8 52B 13 52B C9 C9 C 0 1 N N S 70.765 16.860 5.979 -1.756 0.572 -0.460 C9 52B 14 52B C10 C10 C 0 1 N N N 68.892 17.517 4.301 -3.138 -1.543 -0.651 C10 52B 15 52B O11 O11 O 0 1 N N N 71.247 15.651 6.565 -0.527 1.007 -1.044 O11 52B 16 52B O12 O12 O 0 1 N N N 69.773 18.188 3.689 -4.252 -0.784 -0.717 O12 52B 17 52B O13 O13 O 0 1 N N N 67.688 17.376 3.989 -3.225 -2.756 -0.702 O13 52B 18 52B C14 C14 C 0 1 N N N 70.985 18.084 6.894 -1.809 1.023 1.001 C14 52B 19 52B H1 H1 H 0 1 N N N 67.043 14.514 7.994 1.659 -2.725 0.300 H1 52B 20 52B H5 H5 H 0 1 N N N 70.444 12.910 10.008 3.887 0.895 -0.077 H5 52B 21 52B H7 H7 H 0 1 N N N 67.405 15.971 5.837 -0.802 -2.768 -0.484 H7 52B 22 52B H9 H9 H 0 1 N N N 71.370 17.042 5.079 -2.589 1.019 -1.002 H9 52B 23 52B H51 H51 H 0 1 N N N 69.387 18.594 2.922 -5.070 -1.292 -0.804 H51 52B 24 # 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 52B C1 C3 DOUB Y N 1 52B C1 C4 SING Y N 2 52B C1 H1 SING N N 3 52B F1 C14 SING N N 4 52B CL1 C4 SING N N 5 52B C2 CL2 SING N N 6 52B C2 C5 SING Y N 7 52B C2 C6 DOUB Y N 8 52B F2 C14 SING N N 9 52B C3 C6 SING Y N 10 52B C3 C7 SING N N 11 52B F3 C14 SING N N 12 52B C4 C5 DOUB Y N 13 52B C5 H5 SING N N 14 52B C6 O11 SING N N 15 52B C7 C8 DOUB N N 16 52B C7 H7 SING N N 17 52B C8 C9 SING N N 18 52B C8 C10 SING N N 19 52B C9 O11 SING N N 20 52B C9 C14 SING N N 21 52B C9 H9 SING N N 22 52B C10 O12 SING N N 23 52B C10 O13 DOUB N N 24 52B O12 H51 SING N N 25 # 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 52B SMILES_CANONICAL CACTVS 3.352 "OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F" 52B SMILES CACTVS 3.352 "OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[CH]1C(F)(F)F" 52B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F)C(=O)O)Cl)Cl" 52B SMILES "OpenEye OEToolkits" 1.7.0 "c1c(cc(c2c1C=C(C(O2)C(F)(F)F)C(=O)O)Cl)Cl" 52B InChI InChI 1.03 "InChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/t9-/m0/s1" 52B InChIKey InChI 1.03 ZFKBWSREWJOSSJ-VIFPVBQESA-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 52B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-6,8-dichloro-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 52B "Create component" 2010-02-22 RCSB 52B "Modify descriptor" 2011-06-04 RCSB #