data_KC5 # _chem_comp.id KC5 _chem_comp.name "(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Cl2 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-11 _chem_comp.pdbx_modified_date 2019-05-17 _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 404.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KC5 _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 5N9N _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 KC5 CAA C1 C 0 1 N N N -16.834 24.207 43.534 7.814 3.088 0.342 CAA KC5 1 KC5 CAF C2 C 0 1 N N N -16.734 18.251 46.614 2.005 -0.511 -0.223 CAF KC5 2 KC5 CAG C3 C 0 1 N N N -17.424 15.718 49.071 -0.487 -3.385 -0.493 CAG KC5 3 KC5 CAH C4 C 0 1 Y N N -16.674 20.596 45.384 5.604 -1.126 -0.052 CAH KC5 4 KC5 CAI C5 C 0 1 Y N N -17.139 21.639 47.507 4.362 0.933 0.013 CAI KC5 5 KC5 CAJ C6 C 0 1 Y N N -16.726 21.842 44.764 6.783 -0.417 0.060 CAJ KC5 6 KC5 CAK C7 C 0 1 Y N N -17.183 22.879 46.889 5.542 1.641 0.120 CAK KC5 7 KC5 CAL C8 C 0 1 N N N -16.575 14.657 48.484 -1.642 -2.750 0.281 CAL KC5 8 KC5 CAM C9 C 0 1 Y N N -16.403 14.044 43.730 -2.927 2.082 -0.242 CAM KC5 9 KC5 CAQ C10 C 0 1 N N N -17.052 16.968 48.656 0.802 -2.639 -0.289 CAQ KC5 10 KC5 CAR C11 C 0 1 Y N N -16.307 12.674 43.593 -4.295 1.978 -0.101 CAR KC5 11 KC5 CAS C12 C 0 1 Y N N -16.845 20.505 46.764 4.389 -0.453 -0.079 CAS KC5 12 KC5 CAT C13 C 0 1 Y N N -16.308 11.926 44.751 -4.893 0.738 0.119 CAT KC5 13 KC5 CAU C14 C 0 1 Y N N -16.989 22.986 45.517 6.755 0.968 0.146 CAU KC5 14 KC5 CAV C15 C 0 1 Y N N -16.405 12.514 45.998 -4.117 -0.402 0.196 CAV KC5 15 KC5 CAW C16 C 0 1 N N N -16.772 17.041 47.288 0.822 -1.221 -0.220 CAW KC5 16 KC5 CAX C17 C 0 1 Y N N -16.493 14.578 44.944 -2.130 0.948 -0.167 CAX KC5 17 KC5 CAY C18 C 0 1 Y N N -16.649 14.706 47.087 -1.632 -1.262 0.072 CAY KC5 18 KC5 CAZ C19 C 0 1 Y N N -16.642 15.936 46.556 -0.495 -0.544 -0.146 CAZ KC5 19 KC5 CBA C20 C 0 1 Y N N -16.494 13.846 46.072 -2.730 -0.308 0.053 CBA KC5 20 KC5 NAN N1 N 0 1 N N N -16.876 19.333 47.374 3.194 -1.170 -0.197 NAN KC5 21 KC5 OAB O1 O 0 1 N N N -17.281 17.976 49.325 1.841 -3.258 -0.181 OAB KC5 22 KC5 OAC O2 O 0 1 N N N -16.216 10.574 44.663 -6.243 0.651 0.257 OAC KC5 23 KC5 OAO O3 O 0 1 N N N -17.044 24.226 44.950 7.917 1.665 0.257 OAO KC5 24 KC5 OAP O4 O 0 1 Y N N -16.589 15.832 45.276 -0.796 0.754 -0.264 OAP KC5 25 KC5 CL1 CL1 CL 0 0 N N N -16.178 11.950 42.063 -5.280 3.404 -0.196 CL1 KC5 26 KC5 CL2 CL2 CL 0 0 N N N -16.405 11.518 47.396 -4.862 -1.946 0.469 CL2 KC5 27 KC5 H1 H1 H 0 1 N N N -16.891 25.233 43.141 7.327 3.471 -0.555 H1 KC5 28 KC5 H2 H2 H 0 1 N N N -15.842 23.785 43.316 7.225 3.358 1.219 H2 KC5 29 KC5 H3 H3 H 0 1 N N N -17.608 23.588 43.057 8.811 3.520 0.426 H3 KC5 30 KC5 H4 H4 H 0 1 N N N -16.598 18.311 45.544 1.986 0.569 -0.245 H4 KC5 31 KC5 H5 H5 H 0 1 N N N -18.468 15.542 48.772 -0.359 -4.414 -0.157 H5 KC5 32 KC5 H6 H6 H 0 1 N N N -17.343 15.670 50.167 -0.730 -3.387 -1.555 H6 KC5 33 KC5 H7 H7 H 0 1 N N N -16.502 19.705 44.798 5.626 -2.203 -0.123 H7 KC5 34 KC5 H8 H8 H 0 1 N N N -17.333 21.556 48.566 3.418 1.457 -0.008 H8 KC5 35 KC5 H9 H9 H 0 1 N N N -16.563 21.922 43.699 7.728 -0.940 0.080 H9 KC5 36 KC5 H10 H10 H 0 1 N N N -17.369 23.766 47.476 5.522 2.719 0.183 H10 KC5 37 KC5 H11 H11 H 0 1 N N N -16.925 13.675 48.834 -2.587 -3.160 -0.077 H11 KC5 38 KC5 H12 H12 H 0 1 N N N -15.532 14.808 48.800 -1.530 -2.968 1.343 H12 KC5 39 KC5 H13 H13 H 0 1 N N N -16.405 14.678 42.856 -2.474 3.047 -0.411 H13 KC5 40 KC5 H15 H15 H 0 1 N N N -16.229 10.198 45.535 -6.716 0.512 -0.575 H15 KC5 41 KC5 H14 H14 H 0 1 N N N -17.001 19.263 48.364 3.214 -2.138 -0.261 H14 KC5 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 KC5 CL1 CAR SING N N 1 KC5 CAA OAO SING N N 2 KC5 CAR CAM DOUB Y N 3 KC5 CAR CAT SING Y N 4 KC5 CAM CAX SING Y N 5 KC5 OAC CAT SING N N 6 KC5 CAT CAV DOUB Y N 7 KC5 CAJ CAH DOUB Y N 8 KC5 CAJ CAU SING Y N 9 KC5 CAX OAP SING Y N 10 KC5 CAX CBA DOUB Y N 11 KC5 OAO CAU SING N N 12 KC5 OAP CAZ SING Y N 13 KC5 CAH CAS SING Y N 14 KC5 CAU CAK DOUB Y N 15 KC5 CAV CBA SING Y N 16 KC5 CAV CL2 SING N N 17 KC5 CBA CAY SING Y N 18 KC5 CAZ CAY DOUB Y N 19 KC5 CAZ CAW SING N N 20 KC5 CAF CAW DOUB N Z 21 KC5 CAF NAN SING N N 22 KC5 CAS NAN SING N N 23 KC5 CAS CAI DOUB Y N 24 KC5 CAK CAI SING Y N 25 KC5 CAY CAL SING N N 26 KC5 CAW CAQ SING N N 27 KC5 CAL CAG SING N N 28 KC5 CAQ CAG SING N N 29 KC5 CAQ OAB DOUB N N 30 KC5 CAA H1 SING N N 31 KC5 CAA H2 SING N N 32 KC5 CAA H3 SING N N 33 KC5 CAF H4 SING N N 34 KC5 CAG H5 SING N N 35 KC5 CAG H6 SING N N 36 KC5 CAH H7 SING N N 37 KC5 CAI H8 SING N N 38 KC5 CAJ H9 SING N N 39 KC5 CAK H10 SING N N 40 KC5 CAL H11 SING N N 41 KC5 CAL H12 SING N N 42 KC5 CAM H13 SING N N 43 KC5 OAC H15 SING N N 44 KC5 NAN H14 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 KC5 InChI InChI 1.03 "InChI=1S/C20H15Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-5,8-9,23,25H,6-7H2,1H3/b13-9+" KC5 InChIKey InChI 1.03 GOSOFAONCKLXHN-UKTHLTGXSA-N KC5 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1" KC5 SMILES CACTVS 3.385 "COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1" KC5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O" KC5 SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O" # _pdbx_chem_comp_identifier.comp_id KC5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KC5 "Create component" 2019-05-11 EBI KC5 "Initial release" 2019-05-22 RCSB ##