data_F48 # _chem_comp.id F48 _chem_comp.name "3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N5 O" _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 359.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F48 _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 6GLB _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 F48 C4 C1 C 0 1 Y N N 41.372 52.097 4.856 -3.477 2.624 0.060 C4 F48 1 F48 C5 C2 C 0 1 Y N N 37.624 53.844 5.481 -3.558 -1.544 0.040 C5 F48 2 F48 C6 C3 C 0 1 Y N N 38.036 54.579 6.544 -4.894 -1.668 0.076 C6 F48 3 F48 N1 N1 N 0 1 Y N N 39.367 54.351 6.791 -5.474 -0.428 0.094 N1 F48 4 F48 C7 C4 C 0 1 Y N N 39.316 50.592 2.454 -0.075 1.568 -0.038 C7 F48 5 F48 C8 C5 C 0 1 Y N N 39.013 49.668 1.385 1.387 1.725 -0.078 C8 F48 6 F48 N2 N2 N 0 1 Y N N 38.398 51.420 3.056 -0.742 0.368 -0.026 N2 F48 7 F48 C9 C6 C 0 1 Y N N 39.692 49.077 0.377 2.078 2.861 0.220 C9 F48 8 F48 C10 C7 C 0 1 Y N N 38.749 48.304 -0.358 3.442 2.561 0.052 C10 F48 9 F48 C11 C8 C 0 1 Y N N 37.551 48.458 0.245 3.519 1.272 -0.337 C11 F48 10 F48 C12 C9 C 0 1 N N N 36.165 47.926 0.080 4.790 0.519 -0.634 C12 F48 11 F48 N3 N3 N 0 1 Y N N 40.524 50.697 2.969 -0.943 2.554 -0.010 N3 F48 12 F48 C13 C10 C 0 1 N N N 35.353 48.563 -1.033 5.300 -0.147 0.646 C13 F48 13 F48 C14 C11 C 0 1 N N N 33.998 48.962 -0.585 6.541 -0.882 0.355 C14 F48 14 F48 C15 C12 C 0 1 N N N 36.966 51.555 2.677 -0.134 -0.964 -0.050 C15 F48 15 F48 N4 N4 N 0 1 N N N 32.933 49.281 -0.291 7.499 -1.450 0.130 N4 F48 16 F48 O O1 O 0 1 Y N N 37.688 49.293 1.318 2.277 0.769 -0.409 O F48 17 F48 C C13 C 0 1 Y N N 40.394 51.641 3.980 -2.200 2.051 0.022 C F48 18 F48 N N5 N 0 1 Y N N 41.125 52.986 5.826 -4.556 1.876 0.086 N F48 19 F48 C1 C14 C 0 1 Y N N 39.087 52.124 4.062 -2.086 0.650 0.012 C1 F48 20 F48 C2 C15 C 0 1 Y N N 38.758 53.095 5.037 -3.262 -0.112 0.040 C2 F48 21 F48 C3 C16 C 0 1 Y N N 39.863 53.452 5.894 -4.503 0.546 0.073 C3 F48 22 F48 C20 C17 C 0 1 N N N 36.640 52.888 2.027 -0.613 -1.721 -1.290 C20 F48 23 F48 C19 C18 C 0 1 N N N 35.202 52.882 1.523 0.023 -3.113 -1.315 C19 F48 24 F48 C18 C19 C 0 1 N N N 34.237 52.539 2.641 -0.387 -3.883 -0.058 C18 F48 25 F48 C17 C20 C 0 1 N N N 34.568 51.179 3.259 0.092 -3.126 1.183 C17 F48 26 F48 C16 C21 C 0 1 N N N 35.998 51.141 3.780 -0.543 -1.734 1.207 C16 F48 27 F48 H1 H1 H 0 1 N N N 42.377 51.717 4.749 -3.576 3.700 0.073 H1 F48 28 F48 H2 H2 H 0 1 N N N 36.632 53.828 5.053 -2.838 -2.349 0.020 H2 F48 29 F48 H3 H3 H 0 1 N N N 37.407 55.247 7.114 -5.432 -2.604 0.088 H3 F48 30 F48 H4 H4 H 0 1 N N N 39.896 54.782 7.522 -6.429 -0.261 0.119 H4 F48 31 F48 H5 H5 H 0 1 N N N 40.747 49.173 0.169 1.659 3.809 0.526 H5 F48 32 F48 H6 H6 H 0 1 N N N 38.954 47.706 -1.234 4.271 3.237 0.200 H6 F48 33 F48 H7 H7 H 0 1 N N N 35.626 48.083 1.026 4.592 -0.244 -1.387 H7 F48 34 F48 H8 H8 H 0 1 N N N 36.237 46.848 -0.127 5.543 1.212 -1.009 H8 F48 35 F48 H9 H9 H 0 1 N N N 35.255 47.841 -1.857 5.497 0.617 1.398 H9 F48 36 F48 H10 H10 H 0 1 N N N 35.884 49.457 -1.391 4.546 -0.840 1.020 H10 F48 37 F48 H11 H11 H 0 1 N N N 36.812 50.812 1.880 0.951 -0.868 -0.079 H11 F48 38 F48 H12 H12 H 0 1 N N N 37.322 53.058 1.181 -1.698 -1.818 -1.260 H12 F48 39 F48 H13 H13 H 0 1 N N N 36.764 53.694 2.765 -0.321 -1.173 -2.186 H13 F48 40 F48 H14 H14 H 0 1 N N N 34.955 53.878 1.127 -0.319 -3.652 -2.198 H14 F48 41 F48 H15 H15 H 0 1 N N N 35.105 52.135 0.722 1.108 -3.016 -1.344 H15 F48 42 F48 H16 H16 H 0 1 N N N 34.301 53.313 3.420 -1.472 -3.979 -0.028 H16 F48 43 F48 H17 H17 H 0 1 N N N 33.215 52.510 2.236 0.066 -4.874 -0.075 H17 F48 44 F48 H18 H18 H 0 1 N N N 33.877 50.987 4.093 -0.199 -3.674 2.078 H18 F48 45 F48 H19 H19 H 0 1 N N N 34.445 50.398 2.494 1.178 -3.029 1.153 H19 F48 46 F48 H20 H20 H 0 1 N N N 36.238 50.120 4.111 -0.202 -1.194 2.091 H20 F48 47 F48 H21 H21 H 0 1 N N N 36.095 51.834 4.629 -1.628 -1.831 1.237 H21 F48 48 # 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 F48 C13 C14 SING N N 1 F48 C13 C12 SING N N 2 F48 C14 N4 TRIP N N 3 F48 C10 C11 DOUB Y N 4 F48 C10 C9 SING Y N 5 F48 C12 C11 SING N N 6 F48 C11 O SING Y N 7 F48 C9 C8 DOUB Y N 8 F48 O C8 SING Y N 9 F48 C8 C7 SING N N 10 F48 C19 C20 SING N N 11 F48 C19 C18 SING N N 12 F48 C20 C15 SING N N 13 F48 C7 N3 DOUB Y N 14 F48 C7 N2 SING Y N 15 F48 C18 C17 SING N N 16 F48 C15 N2 SING N N 17 F48 C15 C16 SING N N 18 F48 N3 C SING Y N 19 F48 N2 C1 SING Y N 20 F48 C17 C16 SING N N 21 F48 C C1 DOUB Y N 22 F48 C C4 SING Y N 23 F48 C1 C2 SING Y N 24 F48 C4 N DOUB Y N 25 F48 C2 C5 SING Y N 26 F48 C2 C3 DOUB Y N 27 F48 C5 C6 DOUB Y N 28 F48 N C3 SING Y N 29 F48 C3 N1 SING Y N 30 F48 C6 N1 SING Y N 31 F48 C4 H1 SING N N 32 F48 C5 H2 SING N N 33 F48 C6 H3 SING N N 34 F48 N1 H4 SING N N 35 F48 C9 H5 SING N N 36 F48 C10 H6 SING N N 37 F48 C12 H7 SING N N 38 F48 C12 H8 SING N N 39 F48 C13 H9 SING N N 40 F48 C13 H10 SING N N 41 F48 C15 H11 SING N N 42 F48 C20 H12 SING N N 43 F48 C20 H13 SING N N 44 F48 C19 H14 SING N N 45 F48 C19 H15 SING N N 46 F48 C18 H16 SING N N 47 F48 C18 H17 SING N N 48 F48 C17 H18 SING N N 49 F48 C17 H19 SING N N 50 F48 C16 H20 SING N N 51 F48 C16 H21 SING N N 52 # 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 F48 InChI InChI 1.03 "InChI=1S/C21H21N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h8-10,12-14H,1-7H2,(H,23,24)" F48 InChIKey InChI 1.03 PLKGAHIHTTYWEV-UHFFFAOYSA-N F48 SMILES_CANONICAL CACTVS 3.385 "N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5" F48 SMILES CACTVS 3.385 "N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5" F48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1CCC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4" F48 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1CCC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4" # 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 F48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F48 "Create component" 2018-05-24 EBI F48 "Initial release" 2018-06-27 RCSB #