data_LWS # _chem_comp.id LWS _chem_comp.name "7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-09 _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 258.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LWS _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 5AM0 _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 LWS C1 C1 C 0 1 N N N 15.675 9.725 7.222 -2.658 -1.909 -1.424 C1 LWS 1 LWS C2 C2 C 0 1 N N N 14.971 8.936 8.301 -2.538 -1.149 -0.102 C2 LWS 2 LWS C3 C3 C 0 1 Y N N 15.543 9.170 9.655 -1.200 -0.452 -0.011 C3 LWS 3 LWS C4 C4 C 0 1 Y N N 16.820 8.938 10.134 0.094 -0.915 -0.010 C4 LWS 4 LWS C5 C5 C 0 1 Y N N 17.090 9.238 11.459 1.156 -0.012 0.088 C5 LWS 5 LWS C6 C6 C 0 1 Y N N 16.088 9.749 12.281 0.890 1.355 0.183 C6 LWS 6 LWS C7 C7 C 0 1 Y N N 14.817 9.984 11.789 -0.411 1.810 0.181 C7 LWS 7 LWS C8 C8 C 0 1 Y N N 14.574 9.671 10.477 -1.473 0.908 0.084 C8 LWS 8 LWS N9 N9 N 0 1 N N N 13.380 9.815 9.785 -2.852 1.125 0.061 N9 LWS 9 LWS C10 C10 C 0 1 N N N 13.547 9.434 8.471 -3.546 -0.021 -0.045 C10 LWS 10 LWS O11 O11 O 0 1 N N N 12.697 9.523 7.595 -4.753 -0.131 -0.089 O11 LWS 11 LWS F12 F12 F 0 1 N N N 13.834 10.488 12.562 -0.661 3.135 0.274 F12 LWS 12 LWS C13 C13 C 0 1 Y N N 18.420 8.982 11.966 2.551 -0.501 0.091 C13 LWS 13 LWS C14 C14 C 0 1 Y N N 19.251 7.905 11.729 2.958 -1.763 0.406 C14 LWS 14 LWS C15 C15 C 0 1 Y N N 20.455 8.092 12.457 4.357 -1.795 0.280 C15 LWS 15 LWS C16 C16 C 0 1 Y N N 20.340 9.295 13.115 4.763 -0.566 -0.105 C16 LWS 16 LWS N17 N17 N 0 1 Y N N 19.113 9.816 12.811 3.664 0.233 -0.229 N17 LWS 17 LWS C18 C18 C 0 1 N N N 18.664 11.101 13.311 3.672 1.641 -0.633 C18 LWS 18 LWS C19 C19 C 0 1 N N N 14.982 7.451 8.033 -2.728 -2.101 1.081 C19 LWS 19 LWS H1 H1 H 0 1 N N N 15.210 9.512 6.248 -1.865 -2.655 -1.488 H1 LWS 20 LWS H1A H1A H 0 1 N N N 15.591 10.800 7.440 -3.628 -2.405 -1.472 H1A LWS 21 LWS H1B H1B H 0 1 N N N 16.737 9.438 7.192 -2.566 -1.210 -2.255 H1B LWS 22 LWS H4 H4 H 0 1 N N N 17.587 8.533 9.491 0.290 -1.975 -0.084 H4 LWS 23 LWS H6 H6 H 0 1 N N N 16.307 9.965 13.316 1.706 2.058 0.259 H6 LWS 24 LWS HN9 HN9 H 0 1 N N N 12.524 10.147 10.181 -3.263 2.002 0.115 HN9 LWS 25 LWS H14 H14 H 0 1 N N N 19.023 7.061 11.095 2.323 -2.586 0.699 H14 LWS 26 LWS H15 H15 H 0 1 N N N 21.299 7.419 12.488 4.993 -2.649 0.459 H15 LWS 27 LWS H16 H16 H 0 1 N N N 21.084 9.746 13.755 5.784 -0.267 -0.287 H16 LWS 28 LWS H18 H18 H 0 1 N N N 19.436 11.530 13.966 3.666 2.274 0.254 H18 LWS 29 LWS H18A H18A H 0 0 N N N 18.482 11.780 12.465 4.569 1.846 -1.219 H18A LWS 30 LWS H18B H18B H 0 0 N N N 17.733 10.967 13.881 2.789 1.851 -1.236 H18B LWS 31 LWS H19 H19 H 0 1 N N N 14.458 6.927 8.846 -1.957 -2.871 1.056 H19 LWS 32 LWS H19A H19A H 0 0 N N N 14.474 7.247 7.079 -2.652 -1.541 2.013 H19A LWS 33 LWS H19B H19B H 0 0 N N N 16.022 7.096 7.978 -3.711 -2.569 1.017 H19B LWS 34 # 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 LWS C1 C2 SING N N 1 LWS C2 C3 SING N N 2 LWS C2 C10 SING N N 3 LWS C2 C19 SING N N 4 LWS C3 C4 DOUB Y N 5 LWS C3 C8 SING Y N 6 LWS C4 C5 SING Y N 7 LWS C5 C6 DOUB Y N 8 LWS C5 C13 SING N N 9 LWS C6 C7 SING Y N 10 LWS C7 C8 DOUB Y N 11 LWS C7 F12 SING N N 12 LWS C8 N9 SING N N 13 LWS N9 C10 SING N N 14 LWS C10 O11 DOUB N N 15 LWS C13 C14 DOUB Y N 16 LWS C13 N17 SING Y N 17 LWS C14 C15 SING Y N 18 LWS C15 C16 DOUB Y N 19 LWS C16 N17 SING Y N 20 LWS N17 C18 SING N N 21 LWS C1 H1 SING N N 22 LWS C1 H1A SING N N 23 LWS C1 H1B SING N N 24 LWS C4 H4 SING N N 25 LWS C6 H6 SING N N 26 LWS N9 HN9 SING N N 27 LWS C14 H14 SING N N 28 LWS C15 H15 SING N N 29 LWS C16 H16 SING N N 30 LWS C18 H18 SING N N 31 LWS C18 H18A SING N N 32 LWS C18 H18B SING N N 33 LWS C19 H19 SING N N 34 LWS C19 H19A SING N N 35 LWS C19 H19B SING N N 36 # 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 LWS InChI InChI 1.03 "InChI=1S/C15H15FN2O/c1-15(2)10-7-9(12-5-4-6-18(12)3)8-11(16)13(10)17-14(15)19/h4-8H,1-3H3,(H,17,19)" LWS InChIKey InChI 1.03 HNCQSUFMNDUIEX-UHFFFAOYSA-N LWS SMILES_CANONICAL CACTVS 3.385 "Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2" LWS SMILES CACTVS 3.385 "Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2" LWS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C" LWS SMILES "OpenEye OEToolkits" 1.7.6 "CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C" # 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 LWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-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 LWS "Create component" 2015-03-09 EBI LWS "Initial release" 2015-05-13 RCSB #