data_6N0 # _chem_comp.id 6N0 _chem_comp.name "N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-03 _chem_comp.pdbx_modified_date 2015-05-08 _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 378.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6N0 _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 5AKE _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 6N0 C1 C1 C 0 1 Y N N -17.825 -5.523 12.164 -4.609 -3.265 0.108 C1 6N0 1 6N0 C2 C2 C 0 1 Y N N -18.930 -5.494 11.332 -5.812 -2.633 -0.148 C2 6N0 2 6N0 C6 C6 C 0 1 Y N N -17.497 -6.664 12.876 -3.444 -2.544 0.228 C6 6N0 3 6N0 C10 C10 C 0 1 Y N N -18.110 -11.681 14.305 -0.279 1.735 0.332 C10 6N0 4 6N0 C3 C3 C 0 1 Y N N -19.733 -6.610 11.187 -5.839 -1.254 -0.286 C3 6N0 5 6N0 C11 C11 C 0 1 Y N N -19.100 -11.293 13.422 -1.593 2.095 0.084 C11 6N0 6 6N0 C8 C8 C 0 1 Y N N -17.124 -9.481 14.248 -0.947 -0.577 0.445 C8 6N0 7 6N0 C5 C5 C 0 1 Y N N -18.291 -7.786 12.753 -3.452 -1.142 0.092 C5 6N0 8 6N0 C7 C7 C 0 1 Y N N -18.112 -9.077 13.373 -2.285 -0.224 0.193 C7 6N0 9 6N0 C9 C9 C 0 1 Y N N -17.137 -10.788 14.714 0.035 0.393 0.511 C9 6N0 10 6N0 C4 C4 C 0 1 Y N N -19.379 -7.725 11.914 -4.679 -0.535 -0.167 C4 6N0 11 6N0 C12 C12 C 0 1 Y N N -19.059 -9.994 12.985 -2.565 1.131 0.018 C12 6N0 12 6N0 C17 C17 C 0 1 N N N -15.887 -10.583 16.778 2.371 0.831 0.392 C17 6N0 13 6N0 C21 C21 C 0 1 N N N -14.052 -13.288 18.012 5.675 0.735 -0.848 C21 6N0 14 6N0 C23 C23 C 0 1 N N N -14.589 -11.669 19.868 4.860 -1.569 -0.317 C23 6N0 15 6N0 C20 C20 C 0 1 N N N -13.950 -12.114 17.048 4.764 1.321 0.236 C20 6N0 16 6N0 C24 C24 C 0 1 N N N -14.573 -10.541 18.849 3.940 -1.008 0.772 C24 6N0 17 6N0 C22 C22 C 0 1 N N N -13.741 -12.852 19.428 6.099 -0.678 -0.441 C22 6N0 18 6N0 N19 N19 N 0 1 N N N -14.800 -11.035 17.499 3.645 0.398 0.464 N19 6N0 19 6N0 N16 N16 N 0 1 N N N -16.152 -11.247 15.601 1.360 0.020 0.762 N16 6N0 20 6N0 O18 O18 O 0 1 N N N -16.576 -9.652 17.163 2.133 1.955 -0.007 O18 6N0 21 6N0 O14 O14 O 0 1 N N N -21.490 -9.191 12.581 -4.512 1.597 -1.623 O14 6N0 22 6N0 O15 O15 O 0 1 N N N -20.064 -9.861 10.559 -4.913 1.835 0.846 O15 6N0 23 6N0 F25 F25 F 0 1 N N N -13.946 -13.913 20.261 6.956 -1.205 -1.413 F25 6N0 24 6N0 F26 F26 F 0 1 N N N -12.418 -12.516 19.533 6.763 -0.630 0.789 F26 6N0 25 6N0 S13 S13 S 0 1 N N N -20.230 -9.272 11.874 -4.314 1.198 -0.274 S13 6N0 26 6N0 H1 H1 H 0 1 N N N -17.208 -4.641 12.260 -4.584 -4.339 0.221 H1 6N0 27 6N0 H2 H2 H 0 1 N N N -19.168 -4.590 10.790 -6.722 -3.208 -0.241 H2 6N0 28 6N0 H6 H6 H 0 1 N N N -16.630 -6.676 13.520 -2.515 -3.057 0.428 H6 6N0 29 6N0 H3 H3 H 0 1 N N N -20.595 -6.608 10.536 -6.772 -0.748 -0.486 H3 6N0 30 6N0 H10 H10 H 0 1 N N N -18.096 -12.694 14.680 0.493 2.488 0.385 H10 6N0 31 6N0 H11 H11 H 0 1 N N N -19.867 -11.978 13.093 -1.851 3.134 -0.058 H11 6N0 32 6N0 H8 H8 H 0 1 N N N -16.355 -8.792 14.564 -0.685 -1.615 0.587 H8 6N0 33 6N0 H16 H16 H 0 1 N N N -15.633 -12.071 15.375 1.552 -0.823 1.203 H16 6N0 34 6N0 H211 H211 H 0 0 N N N -15.073 -13.696 17.977 5.135 0.695 -1.794 H211 6N0 35 6N0 H212 H212 H 0 0 N N N -13.336 -14.066 17.709 6.559 1.362 -0.958 H212 6N0 36 6N0 H201 H201 H 0 0 N N N -12.908 -11.765 17.007 5.329 1.446 1.160 H201 6N0 37 6N0 H202 H202 H 0 0 N N N -14.269 -12.436 16.046 4.380 2.287 -0.093 H202 6N0 38 6N0 H231 H231 H 0 0 N N N -14.198 -11.289 20.823 5.165 -2.581 -0.051 H231 6N0 39 6N0 H232 H232 H 0 0 N N N -15.626 -12.008 20.005 4.328 -1.587 -1.269 H232 6N0 40 6N0 H241 H241 H 0 0 N N N -15.364 -9.820 19.103 3.012 -1.580 0.796 H241 6N0 41 6N0 H242 H242 H 0 0 N N N -13.594 -10.040 18.886 4.438 -1.073 1.739 H242 6N0 42 # 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 6N0 C1 C2 SING Y N 1 6N0 C1 C6 DOUB Y N 2 6N0 C2 C3 DOUB Y N 3 6N0 C6 C5 SING Y N 4 6N0 C10 C11 SING Y N 5 6N0 C10 C9 DOUB Y N 6 6N0 C3 C4 SING Y N 7 6N0 C11 C12 DOUB Y N 8 6N0 C8 C7 DOUB Y N 9 6N0 C8 C9 SING Y N 10 6N0 C5 C7 SING N N 11 6N0 C5 C4 DOUB Y N 12 6N0 C7 C12 SING Y N 13 6N0 C9 N16 SING N N 14 6N0 C4 S13 SING N N 15 6N0 C12 S13 SING N N 16 6N0 C17 N19 SING N N 17 6N0 C17 N16 SING N N 18 6N0 C17 O18 DOUB N N 19 6N0 C21 C20 SING N N 20 6N0 C21 C22 SING N N 21 6N0 C23 C24 SING N N 22 6N0 C23 C22 SING N N 23 6N0 C20 N19 SING N N 24 6N0 C24 N19 SING N N 25 6N0 C22 F25 SING N N 26 6N0 C22 F26 SING N N 27 6N0 O14 S13 DOUB N N 28 6N0 O15 S13 DOUB N N 29 6N0 C1 H1 SING N N 30 6N0 C2 H2 SING N N 31 6N0 C6 H6 SING N N 32 6N0 C3 H3 SING N N 33 6N0 C10 H10 SING N N 34 6N0 C11 H11 SING N N 35 6N0 C8 H8 SING N N 36 6N0 N16 H16 SING N N 37 6N0 C21 H211 SING N N 38 6N0 C21 H212 SING N N 39 6N0 C20 H201 SING N N 40 6N0 C20 H202 SING N N 41 6N0 C23 H231 SING N N 42 6N0 C23 H232 SING N N 43 6N0 C24 H241 SING N N 44 6N0 C24 H242 SING N N 45 # 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 6N0 InChI InChI 1.03 "InChI=1S/C18H16F2N2O3S/c19-18(20)7-9-22(10-8-18)17(23)21-12-5-6-16-14(11-12)13-3-1-2-4-15(13)26(16,24)25/h1-6,11H,7-10H2,(H,21,23)" 6N0 InChIKey InChI 1.03 CHISZLOVTPVOGH-UHFFFAOYSA-N 6N0 SMILES_CANONICAL CACTVS 3.385 "FC1(F)CCN(CC1)C(=O)Nc2ccc3c(c2)c4ccccc4[S]3(=O)=O" 6N0 SMILES CACTVS 3.385 "FC1(F)CCN(CC1)C(=O)Nc2ccc3c(c2)c4ccccc4[S]3(=O)=O" 6N0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CCC(CC4)(F)F" 6N0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CCC(CC4)(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 6N0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5,5-bis(oxidanylidene)dibenzothiophen-2-yl]-4,4-bis(fluoranyl)piperidine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6N0 "Create component" 2015-03-03 EBI 6N0 "Initial release" 2015-05-13 RCSB #