data_79R # _chem_comp.id 79R _chem_comp.name "(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-19 _chem_comp.pdbx_modified_date 2016-10-21 _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 442.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79R _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 5LWN _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 79R C1 C1 C 0 1 N N R 16.181 23.356 26.925 3.317 -2.041 0.280 C1 79R 1 79R C2 C2 C 0 1 N N N 14.709 23.507 27.296 3.754 -1.378 -1.028 C2 79R 2 79R C3 C3 C 0 1 N N N 14.214 24.934 27.113 3.059 -2.065 -2.205 C3 79R 3 79R C4 C4 C 0 1 N N N 15.087 25.930 27.855 1.542 -1.935 -2.049 C4 79R 4 79R C5 C5 C 0 1 N N N 16.547 25.810 27.420 1.106 -2.598 -0.741 C5 79R 5 79R C6 C6 C 0 1 N N S 17.011 24.388 27.683 1.801 -1.911 0.436 C6 79R 6 79R C7 C7 C 0 1 Y N N 19.142 23.144 28.124 2.289 0.573 0.359 C7 79R 7 79R C8 C8 C 0 1 Y N N 18.855 22.141 29.066 3.674 0.728 0.212 C8 79R 8 79R C9 C9 C 0 1 Y N N 17.722 21.682 29.828 4.804 -0.194 0.103 C9 79R 9 79R C12 C10 C 0 1 Y N N 21.426 22.320 27.991 2.118 2.985 0.364 C12 79R 10 79R C14 C11 C 0 1 Y N N 19.331 24.721 26.585 0.164 0.018 0.589 C14 79R 11 79R C15 C12 C 0 1 Y N N 19.127 25.841 25.696 -1.062 -0.781 0.723 C15 79R 12 79R C18 C13 C 0 1 Y N N 18.204 26.906 23.997 -3.187 -1.348 0.716 C18 79R 13 79R O O1 O 0 1 N N N 16.352 29.434 24.392 -4.124 1.933 0.859 O 79R 14 79R C22 C14 C 0 1 N N N 16.709 29.474 23.223 -4.359 1.120 -0.015 C22 79R 15 79R N5 N1 N 0 1 N N N 17.027 30.626 22.636 -3.859 1.299 -1.254 N5 79R 16 79R C24 C15 C 0 1 N N N 17.522 30.747 21.269 -4.236 0.385 -2.335 C24 79R 17 79R C23 C16 C 0 1 N N N 16.902 31.875 23.382 -2.940 2.408 -1.519 C23 79R 18 79R C20 C17 C 0 1 N N N 16.718 28.208 22.422 -5.186 -0.058 0.280 C20 79R 19 79R C21 C18 C 0 1 N N N 16.237 28.230 21.075 -6.614 0.048 0.262 C21 79R 20 79R N4 N2 N 0 1 N N N 15.880 28.284 19.991 -7.747 0.132 0.247 N4 79R 21 79R C19 C19 C 0 1 N N N 17.272 27.101 22.951 -4.585 -1.271 0.576 C19 79R 22 79R C17 C20 C 0 1 Y N N 19.130 27.737 24.537 -2.469 -2.468 1.107 C17 79R 23 79R C16 C21 C 0 1 Y N N 19.731 27.052 25.608 -1.124 -2.104 1.112 C16 79R 24 79R O1 O2 O 0 1 Y N N 18.174 25.726 24.700 -2.314 -0.344 0.493 O1 79R 25 79R N N3 N 0 1 Y N N 18.447 24.137 27.464 1.433 -0.493 0.461 N 79R 26 79R C C22 C 0 1 N N N 16.368 23.421 25.416 4.012 -1.354 1.457 C 79R 27 79R N3 N4 N 0 1 Y N N 20.538 24.188 26.640 0.216 1.330 0.575 N3 79R 28 79R C13 C23 C 0 1 Y N N 20.434 23.202 27.600 1.493 1.732 0.438 C13 79R 29 79R N2 N5 N 0 1 Y N N 21.198 21.342 28.865 3.418 3.087 0.214 N2 79R 30 79R C11 C24 C 0 1 Y N N 19.943 21.278 29.374 4.215 2.023 0.141 C11 79R 31 79R N1 N6 N 0 1 Y N N 19.471 20.362 30.266 5.575 1.883 -0.000 N1 79R 32 79R C10 C25 C 0 1 Y N N 18.142 20.603 30.530 5.911 0.557 -0.022 C10 79R 33 79R H1 H1 H 0 1 N N N 16.506 22.359 27.258 3.591 -3.096 0.261 H1 79R 34 79R H2 H2 H 0 1 N N N 14.112 22.840 26.656 3.480 -0.323 -1.010 H2 79R 35 79R H3 H3 H 0 1 N N N 14.578 23.219 28.349 4.834 -1.471 -1.140 H3 79R 36 79R H4 H4 H 0 1 N N N 14.224 25.180 26.041 3.370 -1.593 -3.137 H4 79R 37 79R H5 H5 H 0 1 N N N 13.185 25.007 27.496 3.333 -3.120 -2.224 H5 79R 38 79R H6 H6 H 0 1 N N N 14.731 26.949 27.642 1.268 -0.880 -2.031 H6 79R 39 79R H7 H7 H 0 1 N N N 15.016 25.735 28.935 1.047 -2.425 -2.887 H7 79R 40 79R H8 H8 H 0 1 N N N 17.165 26.515 27.996 0.026 -2.505 -0.629 H8 79R 41 79R H9 H9 H 0 1 N N N 16.635 26.037 26.347 1.380 -3.653 -0.759 H9 79R 42 79R H10 H10 H 0 1 N N N 16.822 24.201 28.750 1.490 -2.383 1.368 H10 79R 43 79R H11 H11 H 0 1 N N N 16.732 22.114 29.838 4.758 -1.273 0.119 H11 79R 44 79R H12 H12 H 0 1 N N N 22.416 22.428 27.574 1.518 3.882 0.416 H12 79R 45 79R H13 H13 H 0 1 N N N 17.705 31.807 21.037 -5.078 0.803 -2.887 H13 79R 46 79R H14 H14 H 0 1 N N N 18.460 30.182 21.168 -3.390 0.252 -3.009 H14 79R 47 79R H15 H15 H 0 1 N N N 16.774 30.344 20.571 -4.521 -0.579 -1.913 H15 79R 48 79R H16 H16 H 0 1 N N N 16.523 31.663 24.392 -2.707 2.919 -0.585 H16 79R 49 79R H17 H17 H 0 1 N N N 17.887 32.359 23.455 -2.021 2.020 -1.959 H17 79R 50 79R H18 H18 H 0 1 N N N 16.202 32.545 22.861 -3.406 3.109 -2.211 H18 79R 51 79R H20 H20 H 0 1 N N N 16.941 26.184 22.487 -5.189 -2.158 0.699 H20 79R 52 79R H22 H22 H 0 1 N N N 19.362 28.738 24.206 -2.875 -3.437 1.360 H22 79R 53 79R H23 H23 H 0 1 N N N 20.524 27.421 26.241 -0.288 -2.737 1.371 H23 79R 54 79R H24 H24 H 0 1 N N N 17.435 23.310 25.173 3.715 -0.306 1.492 H24 79R 55 79R H25 H25 H 0 1 N N N 15.798 22.609 24.941 3.724 -1.845 2.386 H25 79R 56 79R H26 H26 H 0 1 N N N 16.006 24.391 25.043 5.093 -1.421 1.330 H26 79R 57 79R H27 H27 H 0 1 N N N 20.011 19.623 30.669 6.204 2.617 -0.074 H27 79R 58 79R H28 H28 H 0 1 N N N 17.526 20.019 31.197 6.914 0.172 -0.123 H28 79R 59 # 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 79R N4 C21 TRIP N N 1 79R C21 C20 SING N N 2 79R C24 N5 SING N N 3 79R C20 C19 DOUB N Z 4 79R C20 C22 SING N N 5 79R N5 C22 SING N N 6 79R N5 C23 SING N N 7 79R C19 C18 SING N N 8 79R C22 O DOUB N N 9 79R C18 C17 DOUB Y N 10 79R C18 O1 SING Y N 11 79R C17 C16 SING Y N 12 79R O1 C15 SING Y N 13 79R C C1 SING N N 14 79R C16 C15 DOUB Y N 15 79R C15 C14 SING N N 16 79R C14 N3 DOUB Y N 17 79R C14 N SING Y N 18 79R N3 C13 SING Y N 19 79R C1 C2 SING N N 20 79R C1 C6 SING N N 21 79R C3 C2 SING N N 22 79R C3 C4 SING N N 23 79R C5 C6 SING N N 24 79R C5 C4 SING N N 25 79R N C6 SING N N 26 79R N C7 SING Y N 27 79R C13 C12 DOUB Y N 28 79R C13 C7 SING Y N 29 79R C12 N2 SING Y N 30 79R C7 C8 DOUB Y N 31 79R N2 C11 DOUB Y N 32 79R C8 C11 SING Y N 33 79R C8 C9 SING Y N 34 79R C11 N1 SING Y N 35 79R C9 C10 DOUB Y N 36 79R N1 C10 SING Y N 37 79R C1 H1 SING N N 38 79R C2 H2 SING N N 39 79R C2 H3 SING N N 40 79R C3 H4 SING N N 41 79R C3 H5 SING N N 42 79R C4 H6 SING N N 43 79R C4 H7 SING N N 44 79R C5 H8 SING N N 45 79R C5 H9 SING N N 46 79R C6 H10 SING N N 47 79R C9 H11 SING N N 48 79R C12 H12 SING N N 49 79R C24 H13 SING N N 50 79R C24 H14 SING N N 51 79R C24 H15 SING N N 52 79R C23 H16 SING N N 53 79R C23 H17 SING N N 54 79R C23 H18 SING N N 55 79R C19 H20 SING N N 56 79R C17 H22 SING N N 57 79R C16 H23 SING N N 58 79R C H24 SING N N 59 79R C H25 SING N N 60 79R C H26 SING N N 61 79R N1 H27 SING N N 62 79R C10 H28 SING N N 63 # 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 79R InChI InChI 1.03 "InChI=1S/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12-/t15-,20+/m1/s1" 79R InChIKey InChI 1.03 LVVYJCDRPPCFEQ-YXEVWGHGSA-N 79R SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)\C=C(C#N)/C(=O)N(C)C" 79R SMILES CACTVS 3.385 "C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)C=C(C#N)C(=O)N(C)C" 79R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H]1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)/C=C(/C#N)\C(=O)N(C)C" 79R SMILES "OpenEye OEToolkits" 2.0.5 "CC1CCCCC1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)C=C(C#N)C(=O)N(C)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 79R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 79R "Create component" 2016-09-19 EBI 79R "Initial release" 2016-10-26 RCSB #