data_FFW # _chem_comp.id FFW _chem_comp.name "4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-27 _chem_comp.pdbx_modified_date 2019-05-03 _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 397.812 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFW _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 6GXK _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 FFW C03 C1 C 0 1 N N N -2.496 25.991 14.782 4.855 2.294 -0.761 C03 FFW 1 FFW C06 C2 C 0 1 N N N -0.173 26.969 15.297 2.457 1.214 -1.330 C06 FFW 2 FFW C07 C3 C 0 1 Y N N -0.298 27.737 16.597 1.399 0.492 -0.536 C07 FFW 3 FFW C08 C4 C 0 1 Y N N -0.265 27.267 17.936 1.313 -0.956 -0.315 C08 FFW 4 FFW C09 C5 C 0 1 Y N N -0.403 29.100 16.648 0.365 1.053 0.105 C09 FFW 5 FFW C10 C6 C 0 1 Y N N -0.369 28.377 18.740 0.172 -1.163 0.479 C10 FFW 6 FFW N11 N1 N 0 1 Y N N -0.439 29.470 17.926 -0.387 0.081 0.720 N11 FFW 7 FFW C13 C7 C 0 1 Y N N -0.168 25.976 18.496 2.090 -2.043 -0.716 C13 FFW 8 FFW C14 C8 C 0 1 Y N N -0.177 25.830 19.875 1.730 -3.319 -0.329 C14 FFW 9 FFW C17 C9 C 0 1 N N N -0.638 30.844 18.324 -1.498 0.304 1.450 C17 FFW 10 FFW C20 C10 C 0 1 Y N N 0.794 31.183 20.068 -3.946 0.757 1.520 C20 FFW 11 FFW C21 C11 C 0 1 Y N N -1.320 32.304 20.398 -2.918 0.197 -0.594 C21 FFW 12 FFW C22 C12 C 0 1 Y N N 1.306 31.666 21.243 -5.167 0.866 0.890 C22 FFW 13 FFW C02 C13 C 0 1 N N N -1.138 25.831 15.177 3.603 1.581 -0.424 C02 FFW 14 FFW C12 C14 C 0 1 N N N -0.459 29.926 15.364 0.070 2.530 0.147 C12 FFW 15 FFW C15 C15 C 0 1 Y N N -0.381 28.220 20.153 -0.175 -2.453 0.858 C15 FFW 16 FFW C16 C16 C 0 1 Y N N -0.287 26.943 20.702 0.599 -3.521 0.457 C16 FFW 17 FFW C19 C17 C 0 1 Y N N -0.521 31.433 19.693 -2.809 0.421 0.781 C19 FFW 18 FFW C23 C18 C 0 1 Y N N -0.810 32.788 21.599 -4.147 0.298 -1.210 C23 FFW 19 FFW C24 C19 C 0 1 Y N N 0.484 32.470 21.990 -5.269 0.637 -0.473 C24 FFW 20 FFW C27 C20 C 0 1 N N N -0.464 24.392 21.749 2.054 -5.675 -0.282 C27 FFW 21 FFW N01 N2 N 0 1 N N N -0.934 24.533 15.379 3.738 1.348 0.852 N01 FFW 22 FFW N04 N3 N 0 1 N N N -3.017 24.767 14.775 5.490 2.333 0.437 N04 FFW 23 FFW O05 O1 O 0 1 N N N -3.112 27.198 14.486 5.223 2.729 -1.838 O05 FFW 24 FFW O18 O2 O 0 1 N N N -0.656 31.694 17.505 -1.421 0.409 2.658 O18 FFW 25 FFW O26 O3 O 0 1 N N N -0.084 24.536 20.406 2.483 -4.383 -0.717 O26 FFW 26 FFW O28 O4 O 0 1 N N N -2.070 23.920 15.135 4.788 1.784 1.256 O28 FFW 27 FFW CL2 CL1 CL 0 0 N N N 1.184 33.106 23.492 -6.811 0.775 -1.259 CL25 FFW 28 FFW H1 H1 H 0 1 N N N 0.849 26.567 15.228 2.818 0.566 -2.128 H1 FFW 29 FFW H2 H2 H 0 1 N N N -0.351 27.665 14.464 2.032 2.120 -1.763 H2 FFW 30 FFW H3 H3 H 0 1 N N N -0.087 25.109 17.857 2.967 -1.887 -1.327 H3 FFW 31 FFW H4 H4 H 0 1 N N N 1.426 30.595 19.419 -3.867 0.936 2.582 H4 FFW 32 FFW H5 H5 H 0 1 N N N -2.295 32.597 20.037 -2.043 -0.067 -1.169 H5 FFW 33 FFW H6 H6 H 0 1 N N N 2.308 31.425 21.565 -6.046 1.129 1.459 H6 FFW 34 FFW H7 H7 H 0 1 N N N -1.506 30.045 15.049 -0.576 2.796 -0.690 H7 FFW 35 FFW H8 H8 H 0 1 N N N -0.016 30.916 15.546 -0.431 2.774 1.084 H8 FFW 36 FFW H9 H9 H 0 1 N N N 0.105 29.412 14.572 1.003 3.089 0.078 H9 FFW 37 FFW H10 H10 H 0 1 N N N -0.462 29.084 20.796 -1.050 -2.620 1.468 H10 FFW 38 FFW H11 H11 H 0 1 N N N -0.300 26.817 21.775 0.326 -4.522 0.755 H11 FFW 39 FFW H12 H12 H 0 1 N N N -1.424 33.414 22.230 -4.234 0.113 -2.271 H12 FFW 40 FFW H13 H13 H 0 1 N N N -0.350 23.341 22.052 1.052 -5.872 -0.661 H13 FFW 41 FFW H14 H14 H 0 1 N N N 0.174 25.027 22.381 2.741 -6.432 -0.660 H14 FFW 42 FFW H15 H15 H 0 1 N N N -1.515 24.695 21.867 2.044 -5.706 0.807 H15 FFW 43 FFW H16 H16 H 0 1 N N N -3.959 24.530 14.539 6.358 2.731 0.608 H16 FFW 44 # # 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 FFW O05 C03 DOUB N N 1 FFW N04 C03 SING N N 2 FFW N04 O28 SING N N 3 FFW C03 C02 SING N N 4 FFW O28 N01 SING N N 5 FFW C02 C06 SING N N 6 FFW C02 N01 DOUB N N 7 FFW C06 C07 SING N N 8 FFW C12 C09 SING N N 9 FFW C07 C09 DOUB Y N 10 FFW C07 C08 SING Y N 11 FFW C09 N11 SING Y N 12 FFW O18 C17 DOUB N N 13 FFW N11 C17 SING N N 14 FFW N11 C10 SING Y N 15 FFW C08 C13 DOUB Y N 16 FFW C08 C10 SING Y N 17 FFW C17 C19 SING N N 18 FFW C13 C14 SING Y N 19 FFW C10 C15 DOUB Y N 20 FFW C19 C20 DOUB Y N 21 FFW C19 C21 SING Y N 22 FFW C14 O26 SING N N 23 FFW C14 C16 DOUB Y N 24 FFW C20 C22 SING Y N 25 FFW C15 C16 SING Y N 26 FFW C21 C23 DOUB Y N 27 FFW O26 C27 SING N N 28 FFW C22 C24 DOUB Y N 29 FFW C23 C24 SING Y N 30 FFW C24 CL2 SING N N 31 FFW C06 H1 SING N N 32 FFW C06 H2 SING N N 33 FFW C13 H3 SING N N 34 FFW C20 H4 SING N N 35 FFW C21 H5 SING N N 36 FFW C22 H6 SING N N 37 FFW C12 H7 SING N N 38 FFW C12 H8 SING N N 39 FFW C12 H9 SING N N 40 FFW C15 H10 SING N N 41 FFW C16 H11 SING N N 42 FFW C23 H12 SING N N 43 FFW C27 H13 SING N N 44 FFW C27 H14 SING N N 45 FFW C27 H15 SING N N 46 FFW N04 H16 SING N N 47 # # 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 FFW InChI InChI 1.03 "InChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25)" FFW InChIKey InChI 1.03 VJZLOJXUWVYZRW-UHFFFAOYSA-N FFW SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4" FFW SMILES CACTVS 3.385 "COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4" FFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC4=NONC4=O" FFW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC4=NONC4=O" # _pdbx_chem_comp_identifier.comp_id FFW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-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 FFW "Create component" 2018-06-27 EBI FFW "Initial release" 2019-05-08 RCSB ##