data_FCW # _chem_comp.id FCW _chem_comp.name 5-cyclohexyl-1,3-dihydroindol-2-one _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N 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 215.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FCW _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 5AL3 _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 FCW C1 C1 C 0 1 Y N N -16.033 -9.581 12.204 0.235 -1.303 -0.000 C1 FCW 1 FCW C2 C2 C 0 1 Y N N -14.737 -9.785 11.760 -1.084 -1.706 -0.000 C2 FCW 2 FCW C3 C3 C 0 1 Y N N -14.495 -9.597 10.418 -2.106 -0.758 -0.000 C3 FCW 3 FCW C4 C4 C 0 1 Y N N -15.477 -9.245 9.546 -1.772 0.590 0.001 C4 FCW 4 FCW C5 C5 C 0 1 Y N N -16.762 -9.062 9.988 -0.455 0.990 0.001 C5 FCW 5 FCW C6 C6 C 0 1 Y N N -17.047 -9.222 11.330 0.554 0.043 0.000 C6 FCW 6 FCW C7 C7 C 0 1 N N N -18.463 -8.984 11.769 1.998 0.477 0.000 C7 FCW 7 FCW C8 C8 C 0 1 N N N -19.194 -10.184 12.355 2.694 -0.068 1.249 C8 FCW 8 FCW C9 C9 C 0 1 N N N -20.676 -9.858 12.452 4.159 0.373 1.249 C9 FCW 9 FCW C10 C10 C 0 1 N N N -20.960 -8.523 13.147 4.855 -0.170 -0.001 C10 FCW 10 FCW C11 C11 C 0 1 N N N -20.134 -7.350 12.620 4.159 0.374 -1.249 C11 FCW 11 FCW C12 C12 C 0 1 N N N -18.661 -7.712 12.597 2.694 -0.066 -1.249 C12 FCW 12 FCW C13 C13 C 0 1 N N N -14.991 -9.111 8.164 -3.078 1.351 0.001 C13 FCW 13 FCW C14 C14 C 0 1 N N N -13.505 -9.392 8.376 -4.135 0.268 -0.000 C14 FCW 14 FCW O15 O15 O 0 1 N N N -12.664 -9.340 7.467 -5.337 0.434 -0.000 O15 FCW 15 FCW N16 N16 N 0 1 N N N -13.299 -9.720 9.727 -3.493 -0.912 -0.001 N16 FCW 16 FCW H1 H1 H 0 1 N N N -16.258 -9.704 13.253 1.023 -2.041 0.004 H1 FCW 17 FCW H2 H2 H 0 1 N N N -13.950 -10.079 12.438 -1.326 -2.759 -0.001 H2 FCW 18 FCW H5 H5 H 0 1 N N N -17.544 -8.795 9.293 -0.209 2.042 0.001 H5 FCW 19 FCW H7 H7 H 0 1 N N N -19.003 -8.776 10.833 2.050 1.566 0.001 H7 FCW 20 FCW H8 H8 H 0 1 N N N -19.050 -11.058 11.703 2.198 0.319 2.139 H8 FCW 21 FCW H8A H8A H 0 1 N N N -18.798 -10.404 13.357 2.642 -1.156 1.248 H8A FCW 22 FCW H9 H9 H 0 1 N N N -21.091 -9.817 11.434 4.211 1.462 1.250 H9 FCW 23 FCW H9A H9A H 0 1 N N N -21.173 -10.659 13.019 4.655 -0.015 2.139 H9A FCW 24 FCW H10 H10 H 0 1 N N N -22.025 -8.283 13.010 5.899 0.143 -0.001 H10 FCW 25 FCW H10A H10A H 0 0 N N N -20.746 -8.641 14.219 4.803 -1.259 -0.001 H10A FCW 26 FCW H11 H11 H 0 1 N N N -20.463 -7.104 11.600 4.211 1.463 -1.249 H11 FCW 27 FCW H11A H11A H 0 0 N N N -20.283 -6.478 13.274 4.654 -0.013 -2.140 H11A FCW 28 FCW H12 H12 H 0 1 N N N -18.309 -7.885 13.625 2.641 -1.155 -1.250 H12 FCW 29 FCW H12A H12A H 0 0 N N N -18.088 -6.888 12.147 2.197 0.322 -2.139 H12A FCW 30 FCW H13 H13 H 0 1 N N N -15.455 -9.851 7.495 -3.161 1.966 0.897 H13 FCW 31 FCW H13A H13A H 0 0 N N N -15.162 -8.099 7.767 -3.161 1.967 -0.895 H13A FCW 32 FCW HN16 HN16 H 0 0 N N N -12.426 -9.999 10.128 -3.941 -1.772 -0.001 HN16 FCW 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 FCW C1 C2 DOUB Y N 1 FCW C1 C6 SING Y N 2 FCW C2 C3 SING Y N 3 FCW C3 C4 DOUB Y N 4 FCW C3 N16 SING N N 5 FCW C4 C5 SING Y N 6 FCW C4 C13 SING N N 7 FCW C5 C6 DOUB Y N 8 FCW C6 C7 SING N N 9 FCW C7 C8 SING N N 10 FCW C7 C12 SING N N 11 FCW C8 C9 SING N N 12 FCW C9 C10 SING N N 13 FCW C10 C11 SING N N 14 FCW C11 C12 SING N N 15 FCW C13 C14 SING N N 16 FCW C14 O15 DOUB N N 17 FCW C14 N16 SING N N 18 FCW C1 H1 SING N N 19 FCW C2 H2 SING N N 20 FCW C5 H5 SING N N 21 FCW C7 H7 SING N N 22 FCW C8 H8 SING N N 23 FCW C8 H8A SING N N 24 FCW C9 H9 SING N N 25 FCW C9 H9A SING N N 26 FCW C10 H10 SING N N 27 FCW C10 H10A SING N N 28 FCW C11 H11 SING N N 29 FCW C11 H11A SING N N 30 FCW C12 H12 SING N N 31 FCW C12 H12A SING N N 32 FCW C13 H13 SING N N 33 FCW C13 H13A SING N N 34 FCW N16 HN16 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 FCW InChI InChI 1.03 "InChI=1S/C14H17NO/c16-14-9-12-8-11(6-7-13(12)15-14)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,15,16)" FCW InChIKey InChI 1.03 GAMOWVPYWCFRMK-UHFFFAOYSA-N FCW SMILES_CANONICAL CACTVS 3.385 "O=C1Cc2cc(ccc2N1)C3CCCCC3" FCW SMILES CACTVS 3.385 "O=C1Cc2cc(ccc2N1)C3CCCCC3" FCW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C3CCCCC3)CC(=O)N2" FCW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C3CCCCC3)CC(=O)N2" # 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 FCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-cyclohexyl-1,3-dihydroindol-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 FCW "Create component" 2015-03-09 EBI FCW "Initial release" 2015-05-13 RCSB #