data_B06 # _chem_comp.id B06 _chem_comp.name "3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-20 _chem_comp.pdbx_modified_date 2017-02-10 _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 321.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B06 _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 5LCA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B06 O01 O1 O 0 1 N N N -12.137 26.190 -20.468 2.325 -2.495 -0.004 O01 B06 1 B06 C02 C1 C 0 1 N N N -11.618 25.304 -19.737 3.438 -2.008 0.001 C02 B06 2 B06 O03 O2 O 0 1 N N N -11.625 24.100 -20.103 4.523 -2.807 0.002 O03 B06 3 B06 C04 C2 C 0 1 Y N N -10.978 25.741 -18.423 3.601 -0.539 0.001 C04 B06 4 B06 C05 C3 C 0 1 Y N N -11.717 25.810 -17.248 4.875 0.024 0.002 C05 B06 5 B06 C06 C4 C 0 1 Y N N -11.110 26.233 -16.062 5.026 1.398 0.001 C06 B06 6 B06 C07 C5 C 0 1 Y N N -9.765 26.586 -16.052 3.914 2.224 0.000 C07 B06 7 B06 C08 C6 C 0 1 Y N N -9.020 26.519 -17.239 2.647 1.682 0.000 C08 B06 8 B06 C09 C7 C 0 1 N N N -7.550 26.832 -17.553 1.265 2.288 -0.000 C09 B06 9 B06 N10 N1 N 0 1 N N N -7.330 26.563 -18.953 0.323 1.163 -0.000 N10 B06 10 B06 C11 C8 C 0 1 N N N -8.576 26.124 -19.535 1.022 0.015 0.000 C11 B06 11 B06 O12 O3 O 0 1 N N N -8.764 25.825 -20.665 0.532 -1.097 0.001 O12 B06 12 B06 C13 C9 C 0 1 Y N N -9.625 26.099 -18.414 2.471 0.300 -0.005 C13 B06 13 B06 C14 C10 C 0 1 Y N N -6.094 26.784 -19.662 -1.071 1.268 0.000 C14 B06 14 B06 C15 C11 C 0 1 Y N N -4.879 26.836 -19.003 -1.675 2.520 0.000 C15 B06 15 B06 C16 C12 C 0 1 Y N N -3.723 27.098 -19.724 -3.052 2.620 0.000 C16 B06 16 B06 C17 C13 C 0 1 Y N N -3.788 27.329 -21.089 -3.830 1.476 -0.000 C17 B06 17 B06 C18 C14 C 0 1 Y N N -5.011 27.299 -21.741 -3.233 0.230 0.000 C18 B06 18 B06 C19 C15 C 0 1 Y N N -6.163 27.040 -21.022 -1.855 0.122 -0.005 C19 B06 19 B06 C20 C16 C 0 1 N N N -5.105 27.565 -23.243 -4.084 -1.013 0.001 C20 B06 20 B06 F21 F1 F 0 1 N N N -3.895 27.330 -23.831 -5.436 -0.653 0.001 F21 B06 21 B06 F22 F2 F 0 1 N N N -5.469 28.866 -23.442 -3.804 -1.771 -1.141 F22 B06 22 B06 F23 F3 F 0 1 N N N -6.061 26.775 -23.807 -3.804 -1.770 1.143 F23 B06 23 B06 H1 H1 H 0 1 N N N -12.056 24.027 -20.947 4.366 -3.761 -0.003 H1 B06 24 B06 H2 H2 H 0 1 N N N -12.762 25.536 -17.251 5.746 -0.613 0.003 H2 B06 25 B06 H3 H3 H 0 1 N N N -11.687 26.286 -15.151 6.016 1.830 0.002 H3 B06 26 B06 H4 H4 H 0 1 N N N -9.296 26.910 -15.135 4.041 3.296 0.001 H4 B06 27 B06 H5 H5 H 0 1 N N N -6.893 26.195 -16.942 1.123 2.896 0.893 H5 B06 28 B06 H6 H6 H 0 1 N N N -7.339 27.890 -17.338 1.124 2.897 -0.893 H6 B06 29 B06 H7 H7 H 0 1 N N N -4.831 26.674 -17.936 -1.068 3.413 0.001 H7 B06 30 B06 H8 H8 H 0 1 N N N -2.768 27.122 -19.219 -3.522 3.592 0.000 H8 B06 31 B06 H9 H9 H 0 1 N N N -2.885 27.533 -21.645 -4.907 1.558 -0.000 H9 B06 32 B06 H10 H10 H 0 1 N N N -7.120 27.037 -21.522 -1.389 -0.852 -0.005 H10 B06 33 # 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 B06 F21 C20 SING N N 1 B06 F23 C20 SING N N 2 B06 F22 C20 SING N N 3 B06 C20 C18 SING N N 4 B06 C18 C17 DOUB Y N 5 B06 C18 C19 SING Y N 6 B06 C17 C16 SING Y N 7 B06 C19 C14 DOUB Y N 8 B06 O12 C11 DOUB N N 9 B06 O01 C02 DOUB N N 10 B06 O03 C02 SING N N 11 B06 C02 C04 SING N N 12 B06 C16 C15 DOUB Y N 13 B06 C14 C15 SING Y N 14 B06 C14 N10 SING N N 15 B06 C11 N10 SING N N 16 B06 C11 C13 SING N N 17 B06 N10 C09 SING N N 18 B06 C04 C13 DOUB Y N 19 B06 C04 C05 SING Y N 20 B06 C13 C08 SING Y N 21 B06 C09 C08 SING N N 22 B06 C05 C06 DOUB Y N 23 B06 C08 C07 DOUB Y N 24 B06 C06 C07 SING Y N 25 B06 O03 H1 SING N N 26 B06 C05 H2 SING N N 27 B06 C06 H3 SING N N 28 B06 C07 H4 SING N N 29 B06 C09 H5 SING N N 30 B06 C09 H6 SING N N 31 B06 C15 H7 SING N N 32 B06 C16 H8 SING N N 33 B06 C17 H9 SING N N 34 B06 C19 H10 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 B06 InChI InChI 1.03 "InChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23)" B06 InChIKey InChI 1.03 UXSWDXQOTCKQJK-UHFFFAOYSA-N B06 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F" B06 SMILES CACTVS 3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F" B06 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F" B06 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F" # 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 B06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-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 B06 "Create component" 2016-06-20 EBI B06 "Initial release" 2017-02-15 RCSB #