data_F3W # _chem_comp.id F3W _chem_comp.name "(~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2018-06-22 _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 367.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3W _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 6GL9 _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 F3W C4 C1 C 0 1 Y N N 43.829 -0.422 67.607 -2.142 3.330 -0.049 C4 F3W 1 F3W C5 C2 C 0 1 Y N N 39.971 1.110 68.045 -4.394 -0.179 -0.008 C5 F3W 2 F3W C6 C3 C 0 1 Y N N 40.279 1.801 69.169 -5.593 0.412 -0.131 C6 F3W 3 F3W N1 N1 N 0 1 Y N N 41.617 1.669 69.452 -5.435 1.770 -0.203 N1 F3W 4 F3W C7 C4 C 0 1 Y N N 42.073 -1.903 64.986 0.191 0.660 0.280 C7 F3W 5 F3W C8 C5 C 0 1 Y N N 41.975 -2.804 63.826 1.522 0.029 0.415 C8 F3W 6 F3W N2 N2 N 0 1 Y N N 41.048 -1.144 65.520 -1.001 -0.014 0.232 N2 F3W 7 F3W C9 C6 C 0 1 Y N N 40.972 -3.757 63.651 2.666 0.726 0.039 C9 F3W 8 F3W C10 C7 C 0 1 Y N N 41.000 -4.646 62.570 3.918 0.123 0.170 C10 F3W 9 F3W C11 C8 C 0 1 Y N N 42.078 -4.588 61.684 4.014 -1.177 0.678 C11 F3W 10 F3W C12 C9 C 0 1 Y N N 43.078 -3.650 61.858 2.874 -1.861 1.049 C12 F3W 11 F3W N3 N3 N 0 1 Y N N 43.204 -1.766 65.643 -0.027 1.949 0.187 N3 F3W 12 F3W C13 C10 C 0 1 N N N 39.953 -5.652 62.387 5.135 0.853 -0.225 C13 F3W 13 F3W C14 C11 C 0 1 N N N 39.992 -6.571 61.429 6.343 0.268 -0.097 C14 F3W 14 F3W C15 C12 C 0 1 N N N 38.964 -7.544 61.340 7.525 0.977 -0.482 C15 F3W 15 F3W N4 N4 N 0 1 N N N 38.162 -8.343 61.256 8.464 1.540 -0.787 N4 F3W 16 F3W C16 C13 C 0 1 Y N N 43.022 -2.755 62.913 1.633 -1.266 0.926 C16 F3W 17 F3W C C14 C 0 1 Y N N 42.926 -0.877 66.663 -1.358 2.176 0.076 C F3W 18 F3W N N5 N 0 1 Y N N 43.510 0.461 68.554 -3.450 3.255 -0.140 N F3W 19 F3W C1 C15 C 0 1 Y N N 41.592 -0.451 66.627 -1.995 0.923 0.104 C1 F3W 20 F3W C2 C16 C 0 1 Y N N 41.180 0.480 67.607 -3.393 0.887 0.003 C2 F3W 21 F3W C3 C17 C 0 1 Y N N 42.223 0.871 68.536 -4.101 2.094 -0.124 C3 F3W 22 F3W C17 C18 C 0 1 N N N 39.634 -1.091 65.083 -1.181 -1.466 0.304 C17 F3W 23 F3W C22 C19 C 0 1 N N N 38.691 -1.693 66.121 -2.672 -1.800 0.226 C22 F3W 24 F3W C21 C20 C 0 1 N N N 37.221 -1.570 65.716 -2.860 -3.316 0.302 C21 F3W 25 F3W C20 C21 C 0 1 N N N 36.882 -0.158 65.307 -2.127 -3.980 -0.866 C20 F3W 26 F3W C19 C22 C 0 1 N N N 37.778 0.317 64.189 -0.636 -3.646 -0.788 C19 F3W 27 F3W C18 C23 C 0 1 N N N 39.241 0.302 64.617 -0.448 -2.130 -0.863 C18 F3W 28 F3W H1 H1 H 0 1 N N N 44.840 -0.800 67.576 -1.664 4.298 -0.067 H1 F3W 29 F3W H2 H2 H 0 1 N N N 39.002 1.047 67.572 -4.204 -1.240 0.071 H2 F3W 30 F3W H3 H3 H 0 1 N N N 39.576 2.372 69.757 -6.540 -0.106 -0.169 H3 F3W 31 F3W H4 H4 H 0 1 N N N 42.080 2.101 70.226 -6.159 2.409 -0.294 H4 F3W 32 F3W H5 H5 H 0 1 N N N 40.160 -3.810 64.361 2.586 1.730 -0.353 H5 F3W 33 F3W H6 H6 H 0 1 N N N 42.131 -5.281 60.857 4.981 -1.648 0.777 H6 F3W 34 F3W H7 H7 H 0 1 N N N 43.908 -3.615 61.167 2.953 -2.864 1.440 H7 F3W 35 F3W H8 H8 H 0 1 N N N 39.110 -5.647 63.062 5.059 1.856 -0.617 H8 F3W 36 F3W H9 H9 H 0 1 N N N 40.805 -6.577 60.719 6.418 -0.735 0.295 H9 F3W 37 F3W H10 H10 H 0 1 N N N 43.798 -2.013 63.027 0.745 -1.808 1.218 H10 F3W 38 F3W H11 H11 H 0 1 N N N 39.559 -1.738 64.197 -0.775 -1.836 1.246 H11 F3W 39 F3W H12 H12 H 0 1 N N N 38.935 -2.758 66.244 -3.195 -1.327 1.058 H12 F3W 40 F3W H13 H13 H 0 1 N N N 38.839 -1.170 67.077 -3.078 -1.430 -0.715 H13 F3W 41 F3W H14 H14 H 0 1 N N N 36.589 -1.858 66.569 -2.454 -3.686 1.243 H14 F3W 42 F3W H15 H15 H 0 1 N N N 37.025 -2.245 64.870 -3.922 -3.554 0.246 H15 F3W 43 F3W H16 H16 H 0 1 N N N 37.008 0.507 66.174 -2.261 -5.060 -0.812 H16 F3W 44 F3W H17 H17 H 0 1 N N N 35.836 -0.124 64.968 -2.533 -3.610 -1.807 H17 F3W 45 F3W H18 H18 H 0 1 N N N 37.495 1.343 63.912 -0.230 -4.016 0.154 H18 F3W 46 F3W H19 H19 H 0 1 N N N 37.651 -0.345 63.320 -0.114 -4.119 -1.619 H19 F3W 47 F3W H20 H20 H 0 1 N N N 39.873 0.592 63.764 -0.854 -1.760 -1.804 H20 F3W 48 F3W H21 H21 H 0 1 N N N 39.386 1.016 65.441 0.614 -1.892 -0.807 H21 F3W 49 # 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 F3W N4 C15 TRIP N N 1 F3W C15 C14 SING N N 2 F3W C14 C13 DOUB N E 3 F3W C11 C12 DOUB Y N 4 F3W C11 C10 SING Y N 5 F3W C12 C16 SING Y N 6 F3W C13 C10 SING N N 7 F3W C10 C9 DOUB Y N 8 F3W C16 C8 DOUB Y N 9 F3W C9 C8 SING Y N 10 F3W C8 C7 SING N N 11 F3W C19 C18 SING N N 12 F3W C19 C20 SING N N 13 F3W C18 C17 SING N N 14 F3W C7 N2 SING Y N 15 F3W C7 N3 DOUB Y N 16 F3W C17 N2 SING N N 17 F3W C17 C22 SING N N 18 F3W C20 C21 SING N N 19 F3W N2 C1 SING Y N 20 F3W N3 C SING Y N 21 F3W C21 C22 SING N N 22 F3W C1 C DOUB Y N 23 F3W C1 C2 SING Y N 24 F3W C C4 SING Y N 25 F3W C2 C5 SING Y N 26 F3W C2 C3 DOUB Y N 27 F3W C4 N DOUB Y N 28 F3W C5 C6 DOUB Y N 29 F3W C3 N SING Y N 30 F3W C3 N1 SING Y N 31 F3W C6 N1 SING Y N 32 F3W C4 H1 SING N N 33 F3W C5 H2 SING N N 34 F3W C6 H3 SING N N 35 F3W N1 H4 SING N N 36 F3W C9 H5 SING N N 37 F3W C11 H6 SING N N 38 F3W C12 H7 SING N N 39 F3W C13 H8 SING N N 40 F3W C14 H9 SING N N 41 F3W C16 H10 SING N N 42 F3W C17 H11 SING N N 43 F3W C22 H12 SING N N 44 F3W C22 H13 SING N N 45 F3W C21 H14 SING N N 46 F3W C21 H15 SING N N 47 F3W C20 H16 SING N N 48 F3W C20 H17 SING N N 49 F3W C19 H18 SING N N 50 F3W C19 H19 SING N N 51 F3W C18 H20 SING N N 52 F3W C18 H21 SING N N 53 # 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 F3W InChI InChI 1.03 "InChI=1S/C23H21N5/c24-12-5-7-16-6-4-8-17(14-16)23-27-20-15-26-22-19(11-13-25-22)21(20)28(23)18-9-2-1-3-10-18/h4-8,11,13-15,18H,1-3,9-10H2,(H,25,26)/b7-5+" F3W InChIKey InChI 1.03 JIDRJSPIWPPOBL-FNORWQNLSA-N F3W SMILES_CANONICAL CACTVS 3.385 "N#C\C=C\c1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5" F3W SMILES CACTVS 3.385 "N#CC=Cc1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5" F3W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)/C=C/C#N" F3W SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C=CC#N" # 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 F3W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F3W "Create component" 2018-05-24 EBI F3W "Initial release" 2018-06-27 RCSB #