data_6UW # _chem_comp.id 6UW _chem_comp.name "2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-29 _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 319.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UW _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 5LE1 _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 6UW C10 C1 C 0 1 N N N 111.808 70.867 9.839 -0.848 -0.352 0.705 C10 6UW 1 6UW O11 O1 O 0 1 N N N 111.725 69.694 10.169 -0.890 -1.545 0.930 O11 6UW 2 6UW C13 C2 C 0 1 N N N 112.472 73.037 9.901 -0.120 1.808 0.537 C13 6UW 3 6UW C15 C3 C 0 1 Y N N 114.990 71.649 11.489 2.418 -0.414 0.371 C15 6UW 4 6UW C14 C4 C 0 1 N N N 113.479 71.415 11.637 1.499 -0.001 1.491 C14 6UW 5 6UW C16 C5 C 0 1 Y N N 115.584 72.852 11.803 3.254 0.517 -0.217 C16 6UW 6 6UW C17 C6 C 0 1 Y N N 116.954 73.058 11.705 4.098 0.137 -1.246 C17 6UW 7 6UW C01 C7 C 0 1 Y N N 109.935 73.220 6.884 -3.677 2.385 -0.861 C01 6UW 8 6UW C02 C8 C 0 1 Y N N 110.857 73.678 7.798 -2.393 2.727 -0.468 C02 6UW 9 6UW C03 C9 C 0 1 Y N N 111.395 72.810 8.721 -1.541 1.765 0.031 C03 6UW 10 6UW C04 C10 C 0 1 Y N N 111.025 71.443 8.747 -1.960 0.442 0.146 C04 6UW 11 6UW C05 C11 C 0 1 Y N N 110.102 70.986 7.817 -3.264 0.095 -0.254 C05 6UW 12 6UW C06 C12 C 0 1 Y N N 109.571 71.854 6.879 -4.114 1.078 -0.756 C06 6UW 13 6UW C07 C13 C 0 1 N N N 109.673 69.535 7.773 -3.730 -1.304 -0.141 C07 6UW 14 6UW O08 O2 O 0 1 N N N 109.124 69.017 8.767 -4.979 -1.630 -0.524 O08 6UW 15 6UW O09 O3 O 0 1 N N N 109.847 68.876 6.698 -2.987 -2.158 0.297 O09 6UW 16 6UW N12 N1 N 0 1 N N N 112.651 71.711 10.495 0.216 0.437 0.935 N12 6UW 17 6UW C18 C14 C 0 1 Y N N 117.760 72.020 11.301 4.105 -1.173 -1.687 C18 6UW 18 6UW C19 C15 C 0 1 Y N N 117.191 70.800 10.992 3.270 -2.105 -1.100 C19 6UW 19 6UW C20 C16 C 0 1 Y N N 115.820 70.622 11.093 2.430 -1.728 -0.067 C20 6UW 20 6UW F21 F1 F 0 1 N N N 115.269 69.432 10.776 1.614 -2.638 0.508 F21 6UW 21 6UW CL CL1 CL 0 0 N N N 114.592 74.171 12.337 3.245 2.163 0.335 CL22 6UW 22 6UW H1 H1 H 0 1 N N N 113.422 73.412 9.493 0.551 2.144 -0.254 H1 6UW 23 6UW H2 H2 H 0 1 N N N 112.087 73.748 10.647 -0.050 2.476 1.395 H2 6UW 24 6UW H3 H3 H 0 1 N N N 113.128 72.040 12.471 1.336 -0.847 2.158 H3 6UW 25 6UW H4 H4 H 0 1 N N N 113.331 70.354 11.886 1.952 0.819 2.049 H4 6UW 26 6UW H5 H5 H 0 1 N N N 117.381 74.021 11.943 4.751 0.865 -1.706 H5 6UW 27 6UW H6 H6 H 0 1 N N N 109.491 73.902 6.173 -4.339 3.144 -1.250 H6 6UW 28 6UW H7 H7 H 0 1 N N N 111.157 74.715 7.791 -2.059 3.750 -0.553 H7 6UW 29 6UW H8 H8 H 0 1 N N N 108.875 71.486 6.140 -5.116 0.819 -1.064 H8 6UW 30 6UW H9 H9 H 0 1 N N N 108.889 68.118 8.567 -5.239 -2.557 -0.432 H9 6UW 31 6UW H10 H10 H 0 1 N N N 118.829 72.157 11.226 4.764 -1.468 -2.491 H10 6UW 32 6UW H11 H11 H 0 1 N N N 117.817 69.981 10.670 3.280 -3.129 -1.442 H11 6UW 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 6UW O09 C07 DOUB N N 1 6UW C06 C01 DOUB Y N 2 6UW C06 C05 SING Y N 3 6UW C01 C02 SING Y N 4 6UW C07 C05 SING N N 5 6UW C07 O08 SING N N 6 6UW C02 C03 DOUB Y N 7 6UW C05 C04 DOUB Y N 8 6UW C03 C04 SING Y N 9 6UW C03 C13 SING N N 10 6UW C04 C10 SING N N 11 6UW C10 O11 DOUB N N 12 6UW C10 N12 SING N N 13 6UW C13 N12 SING N N 14 6UW N12 C14 SING N N 15 6UW F21 C20 SING N N 16 6UW C19 C20 DOUB Y N 17 6UW C19 C18 SING Y N 18 6UW C20 C15 SING Y N 19 6UW C18 C17 DOUB Y N 20 6UW C15 C14 SING N N 21 6UW C15 C16 DOUB Y N 22 6UW C17 C16 SING Y N 23 6UW C16 CL SING N N 24 6UW C13 H1 SING N N 25 6UW C13 H2 SING N N 26 6UW C14 H3 SING N N 27 6UW C14 H4 SING N N 28 6UW C17 H5 SING N N 29 6UW C01 H6 SING N N 30 6UW C02 H7 SING N N 31 6UW C06 H8 SING N N 32 6UW O08 H9 SING N N 33 6UW C18 H10 SING N N 34 6UW C19 H11 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 6UW InChI InChI 1.03 "InChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)" 6UW InChIKey InChI 1.03 FOKWRONEBQFTDW-UHFFFAOYSA-N 6UW SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12" 6UW SMILES CACTVS 3.385 "OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12" 6UW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F" 6UW SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)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 6UW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-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 6UW "Create component" 2016-06-29 EBI 6UW "Initial release" 2017-02-15 RCSB #