data_79T # _chem_comp.id 79T _chem_comp.name "2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 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 428.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79T _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 5LWM _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 79T C4 C1 C 0 1 Y N N 40.914 23.144 53.750 -4.336 2.685 -0.363 C4 79T 1 79T C5 C2 C 0 1 Y N N 37.158 22.646 55.512 -5.156 -1.342 0.345 C5 79T 2 79T C6 C3 C 0 1 Y N N 37.542 21.581 56.256 -6.492 -1.214 0.396 C6 79T 3 79T N1 N1 N 0 1 Y N N 38.869 21.299 56.016 -6.840 0.093 0.192 N1 79T 4 79T C7 C4 C 0 1 Y N N 38.964 25.561 52.168 -1.183 1.036 -0.261 C7 79T 5 79T C8 C5 C 0 1 Y N N 38.802 26.589 51.169 0.282 0.923 -0.320 C8 79T 6 79T N2 N2 N 0 1 Y N N 38.008 25.027 53.002 -2.049 -0.007 -0.042 N2 79T 7 79T C9 C6 C 0 1 Y N N 39.577 27.645 50.849 1.177 1.966 -0.184 C9 79T 8 79T C10 C7 C 0 1 Y N N 38.918 28.348 49.816 2.455 1.424 -0.305 C10 79T 9 79T C11 C8 C 0 1 Y N N 37.788 27.680 49.537 2.296 0.062 -0.513 C11 79T 10 79T C12 C9 C 0 1 N N N 36.793 28.061 48.615 3.333 -0.872 -0.688 C12 79T 11 79T N3 N3 N 0 1 Y N N 40.155 25.022 52.321 -1.864 2.150 -0.408 N3 79T 12 79T C13 C10 C 0 1 N N N 36.425 29.197 47.991 4.653 -0.481 -0.528 C13 79T 13 79T C14 C11 C 0 1 N N N 36.613 30.533 48.647 4.972 0.921 -0.227 C14 79T 14 79T C15 C12 C 0 1 N N N 37.242 32.877 48.599 5.161 2.778 1.340 C15 79T 15 79T N4 N4 N 0 1 N N N 37.221 31.534 47.999 4.951 1.357 1.048 N4 79T 16 79T N5 N5 N 0 1 N N N 35.395 28.994 45.652 6.541 -2.206 -0.760 N5 79T 17 79T C17 C13 C 0 1 N N N 35.850 29.109 46.690 5.706 -1.443 -0.658 C17 79T 18 79T O1 O1 O 0 1 N N N 36.124 30.684 49.755 5.255 1.688 -1.128 O1 79T 19 79T C16 C14 C 0 1 N N N 37.968 31.452 46.740 4.719 0.412 2.143 C16 79T 20 79T O O2 O 0 1 Y N N 37.683 26.573 50.350 0.975 -0.214 -0.511 O 79T 21 79T C C15 C 0 1 Y N N 39.983 24.056 53.276 -3.180 1.894 -0.295 C 79T 22 79T N N6 N 0 1 Y N N 40.641 22.177 54.611 -5.528 2.158 -0.212 N 79T 23 79T C1 C16 C 0 1 Y N N 38.646 24.011 53.760 -3.319 0.512 -0.059 C1 79T 24 79T C2 C17 C 0 1 Y N N 38.312 23.042 54.738 -4.610 -0.008 0.096 C2 79T 25 79T C3 C18 C 0 1 Y N N 39.369 22.169 55.100 -5.713 0.858 0.007 C3 79T 26 79T C18 C19 C 0 1 N N N 36.591 25.420 53.087 -1.686 -1.410 0.170 C18 79T 27 79T C20 C20 C 0 1 N N N 36.229 25.999 54.444 -0.688 -1.510 1.325 C20 79T 28 79T C21 C21 C 0 1 N N N 34.752 26.395 54.476 -0.308 -2.975 1.546 C21 79T 29 79T C22 C22 C 0 1 N N N 33.859 25.245 54.091 0.328 -3.535 0.272 C22 79T 30 79T C23 C23 C 0 1 N N N 34.210 24.734 52.709 -0.670 -3.435 -0.883 C23 79T 31 79T C19 C24 C 0 1 N N N 35.669 24.293 52.652 -1.050 -1.970 -1.104 C19 79T 32 79T H1 H1 H 0 1 N N N 41.930 23.229 53.393 -4.243 3.747 -0.539 H1 79T 33 79T H2 H2 H 0 1 N N N 36.182 23.108 55.500 -4.592 -2.255 0.470 H2 79T 34 79T H3 H3 H 0 1 N N N 36.904 21.035 56.935 -7.187 -2.022 0.571 H3 79T 35 79T H4 H4 H 0 1 N N N 39.387 20.563 56.451 -7.749 0.432 0.184 H4 79T 36 79T H5 H5 H 0 1 N N N 40.524 27.905 51.298 0.933 3.004 -0.015 H5 79T 37 79T H6 H6 H 0 1 N N N 39.260 29.255 49.339 3.390 1.962 -0.249 H6 79T 38 79T H7 H7 H 0 1 N N N 36.164 27.229 48.337 3.100 -1.895 -0.947 H7 79T 39 79T H10 H10 H 0 1 N N N 36.666 32.870 49.536 4.339 3.359 0.922 H10 79T 40 79T H11 H11 H 0 1 N N N 38.282 33.168 48.810 5.198 2.925 2.419 H11 79T 41 79T H12 H12 H 0 1 N N N 36.794 33.598 47.899 6.101 3.105 0.896 H12 79T 42 79T H13 H13 H 0 1 N N N 37.913 30.426 46.346 3.647 0.271 2.281 H13 79T 43 79T H14 H14 H 0 1 N N N 37.532 32.149 46.009 5.182 -0.545 1.900 H14 79T 44 79T H15 H15 H 0 1 N N N 39.020 31.719 46.920 5.156 0.804 3.061 H15 79T 45 79T H16 H16 H 0 1 N N N 36.445 26.232 52.360 -2.580 -1.984 0.412 H16 79T 46 79T H17 H17 H 0 1 N N N 36.419 25.245 55.222 0.206 -0.935 1.083 H17 79T 47 79T H18 H18 H 0 1 N N N 36.847 26.888 54.636 -1.141 -1.111 2.233 H18 79T 48 79T H19 H19 H 0 1 N N N 34.590 27.224 53.771 0.403 -3.046 2.369 H19 79T 49 79T H20 H20 H 0 1 N N N 34.493 26.723 55.494 -1.203 -3.550 1.788 H20 79T 50 79T H21 H21 H 0 1 N N N 32.812 25.583 54.096 1.222 -2.961 0.030 H21 79T 51 79T H22 H22 H 0 1 N N N 33.985 24.431 54.820 0.598 -4.579 0.430 H22 79T 52 79T H23 H23 H 0 1 N N N 34.046 25.537 51.975 -0.217 -3.834 -1.790 H23 79T 53 79T H24 H24 H 0 1 N N N 33.564 23.877 52.466 -1.565 -4.010 -0.641 H24 79T 54 79T H25 H25 H 0 1 N N N 35.812 23.432 53.321 -1.761 -1.899 -1.927 H25 79T 55 79T H26 H26 H 0 1 N N N 35.918 24.001 51.621 -0.155 -1.395 -1.346 H26 79T 56 # 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 79T N5 C17 TRIP N N 1 79T C17 C13 SING N N 2 79T C16 N4 SING N N 3 79T C13 C12 DOUB N Z 4 79T C13 C14 SING N N 5 79T N4 C15 SING N N 6 79T N4 C14 SING N N 7 79T C12 C11 SING N N 8 79T C14 O1 DOUB N N 9 79T C11 C10 DOUB Y N 10 79T C11 O SING Y N 11 79T C10 C9 SING Y N 12 79T O C8 SING Y N 13 79T C9 C8 DOUB Y N 14 79T C8 C7 SING N N 15 79T C7 N3 DOUB Y N 16 79T C7 N2 SING Y N 17 79T N3 C SING Y N 18 79T C19 C23 SING N N 19 79T C19 C18 SING N N 20 79T C23 C22 SING N N 21 79T N2 C18 SING N N 22 79T N2 C1 SING Y N 23 79T C18 C20 SING N N 24 79T C C4 DOUB Y N 25 79T C C1 SING Y N 26 79T C4 N SING Y N 27 79T C1 C2 DOUB Y N 28 79T C22 C21 SING N N 29 79T C20 C21 SING N N 30 79T N C3 DOUB Y N 31 79T C2 C3 SING Y N 32 79T C2 C5 SING Y N 33 79T C3 N1 SING Y N 34 79T C5 C6 DOUB Y N 35 79T N1 C6 SING Y N 36 79T C4 H1 SING N N 37 79T C5 H2 SING N N 38 79T C6 H3 SING N N 39 79T N1 H4 SING N N 40 79T C9 H5 SING N N 41 79T C10 H6 SING N N 42 79T C12 H7 SING N N 43 79T C15 H10 SING N N 44 79T C15 H11 SING N N 45 79T C15 H12 SING N N 46 79T C16 H13 SING N N 47 79T C16 H14 SING N N 48 79T C16 H15 SING N N 49 79T C18 H16 SING N N 50 79T C20 H17 SING N N 51 79T C20 H18 SING N N 52 79T C21 H19 SING N N 53 79T C21 H20 SING N N 54 79T C22 H21 SING N N 55 79T C22 H22 SING N N 56 79T C23 H23 SING N N 57 79T C23 H24 SING N N 58 79T C19 H25 SING N N 59 79T C19 H26 SING N N 60 # 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 79T InChI InChI 1.03 "InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-" 79T InChIKey InChI 1.03 GJMZWYLOARVASY-QINSGFPZSA-N 79T SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N" 79T SMILES CACTVS 3.385 "CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N" 79T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)C(=O)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#N" 79T SMILES "OpenEye OEToolkits" 2.0.5 "CN(C)C(=O)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#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 79T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-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 79T "Create component" 2016-09-19 EBI 79T "Initial release" 2016-10-26 RCSB #