data_7KN # _chem_comp.id 7KN _chem_comp.name "[4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2016-11-04 _chem_comp.pdbx_modified_date 2017-01-06 _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 367.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KN _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 5MAE _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 7KN C16 C1 C 0 1 N N N -7.277 4.744 18.512 -2.986 -2.152 -1.289 C16 7KN 1 7KN C12 C2 C 0 1 Y N N -6.260 7.777 22.101 -3.043 3.669 0.868 C12 7KN 2 7KN C11 C3 C 0 1 Y N N -4.925 8.080 21.741 -1.890 4.245 1.373 C11 7KN 3 7KN C15 C4 C 0 1 N N N -8.071 7.494 18.916 -1.688 1.267 -1.556 C15 7KN 4 7KN C14 C5 C 0 1 Y N N -6.950 7.690 19.796 -1.780 2.340 -0.502 C14 7KN 5 7KN C9 C6 C 0 1 Y N N -5.597 8.014 19.483 -0.627 2.919 -0.001 C9 7KN 6 7KN C1 C7 C 0 1 N N N -5.611 11.811 17.184 2.970 1.331 0.067 C1 7KN 7 7KN C2 C8 C 0 1 N N N -6.615 12.920 17.396 4.302 2.021 -0.242 C2 7KN 8 7KN C4 C9 C 0 1 N N N -6.728 13.351 15.060 5.394 -0.106 -0.377 C4 7KN 9 7KN C5 C10 C 0 1 N N N -5.828 12.140 14.706 4.074 -0.818 -0.069 C5 7KN 10 7KN O3 O1 O 0 1 N N N -6.330 13.853 16.356 5.377 1.196 0.214 O3 7KN 11 7KN N6 N1 N 0 1 N N N -6.086 11.277 15.873 2.956 0.001 -0.560 N6 7KN 12 7KN N7 N2 N -1 1 N N N -7.215 8.514 11.902 1.619 -4.338 1.451 N7 7KN 13 7KN C8 C11 C 0 1 N N N -7.368 7.771 12.976 0.520 -3.770 1.084 C8 7KN 14 7KN N10 N3 N 0 1 Y N N -4.586 8.104 20.426 -0.708 3.856 0.927 N10 7KN 15 7KN N13 N4 N 0 1 Y N N -7.254 7.552 21.137 -2.962 2.728 -0.056 N13 7KN 16 7KN C17 C12 C 0 1 N N N -8.391 3.788 18.861 -4.064 -2.911 -0.488 C17 7KN 17 7KN C18 C13 C 0 1 N N N -9.265 3.754 17.585 -4.220 -2.169 0.851 C18 7KN 18 7KN C19 C14 C 0 1 N N N -9.143 5.208 17.011 -3.230 -0.986 0.817 C19 7KN 19 7KN C20 C15 C 0 1 N N N -7.610 5.615 17.311 -3.004 -0.723 -0.692 C20 7KN 20 7KN N21 N5 N 0 1 N N N -7.477 7.063 17.590 -1.722 -0.050 -0.916 N21 7KN 21 7KN N22 N6 N 0 1 Y N N -6.781 9.227 16.751 0.616 -0.048 -0.726 N22 7KN 22 7KN C23 C16 C 0 1 Y N N -7.157 7.921 16.549 -0.547 -0.658 -0.523 C23 7KN 23 7KN N24 N7 N 0 1 Y N N -7.318 7.440 15.315 -0.578 -1.853 0.058 N24 7KN 24 7KN C25 C17 C 0 1 Y N N -7.108 8.270 14.284 0.554 -2.438 0.436 C25 7KN 25 7KN N26 N8 N 0 1 Y N N -6.785 9.560 14.461 1.717 -1.828 0.232 N26 7KN 26 7KN C27 C18 C 0 1 Y N N -6.550 9.996 15.703 1.748 -0.632 -0.349 C27 7KN 27 7KN H1 H1 H 0 1 N N N -6.371 4.162 18.285 -2.009 -2.613 -1.146 H1 7KN 28 7KN H2 H2 H 0 1 N N N -7.087 5.395 19.378 -3.244 -2.128 -2.348 H2 7KN 29 7KN H3 H3 H 0 1 N N N -6.521 7.717 23.147 -4.008 3.986 1.234 H3 7KN 30 7KN H4 H4 H 0 1 N N N -4.187 8.289 22.501 -1.955 5.011 2.131 H4 7KN 31 7KN H5 H5 H 0 1 N N N -8.635 8.431 18.798 -2.529 1.359 -2.243 H5 7KN 32 7KN H6 H6 H 0 1 N N N -8.737 6.713 19.311 -0.754 1.379 -2.108 H6 7KN 33 7KN H7 H7 H 0 1 N N N -5.345 8.200 18.449 0.338 2.601 -0.366 H7 7KN 34 7KN H8 H8 H 0 1 N N N -5.667 11.052 17.978 2.856 1.226 1.145 H8 7KN 35 7KN H9 H9 H 0 1 N N N -4.583 12.198 17.119 2.150 1.929 -0.330 H9 7KN 36 7KN H10 H10 H 0 1 N N N -6.481 13.384 18.384 4.391 2.174 -1.318 H10 7KN 37 7KN H11 H11 H 0 1 N N N -7.643 12.538 17.307 4.339 2.984 0.267 H11 7KN 38 7KN H12 H12 H 0 1 N N N -6.605 14.139 14.303 6.222 -0.683 0.036 H12 7KN 39 7KN H13 H13 H 0 1 N N N -7.781 13.034 15.092 5.517 -0.015 -1.456 H13 7KN 40 7KN H14 H14 H 0 1 N N N -6.141 11.660 13.767 4.059 -1.788 -0.565 H14 7KN 41 7KN H15 H15 H 0 1 N N N -4.768 12.426 14.637 3.977 -0.957 1.008 H15 7KN 42 7KN H17 H17 H 0 1 N N N -7.701 6.750 12.862 -0.425 -4.266 1.249 H17 7KN 43 7KN H18 H18 H 0 1 N N N -8.969 4.157 19.721 -5.009 -2.901 -1.032 H18 7KN 44 7KN H19 H19 H 0 1 N N N -7.992 2.789 19.089 -3.745 -3.938 -0.313 H19 7KN 45 7KN H20 H20 H 0 1 N N N -10.310 3.516 17.832 -5.240 -1.800 0.958 H20 7KN 46 7KN H21 H21 H 0 1 N N N -8.881 3.015 16.866 -3.976 -2.837 1.678 H21 7KN 47 7KN H22 H22 H 0 1 N N N -9.837 5.891 17.523 -3.667 -0.110 1.296 H22 7KN 48 7KN H23 H23 H 0 1 N N N -9.347 5.221 15.930 -2.293 -1.259 1.301 H23 7KN 49 7KN H24 H24 H 0 1 N N N -6.989 5.326 16.450 -3.824 -0.137 -1.109 H24 7KN 50 # 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 7KN N7 C8 DOUB N N 1 7KN C8 C25 SING N N 2 7KN C25 N26 DOUB Y N 3 7KN C25 N24 SING Y N 4 7KN N26 C27 SING Y N 5 7KN C5 C4 SING N N 6 7KN C5 N6 SING N N 7 7KN C4 O3 SING N N 8 7KN N24 C23 DOUB Y N 9 7KN C27 N6 SING N N 10 7KN C27 N22 DOUB Y N 11 7KN N6 C1 SING N N 12 7KN O3 C2 SING N N 13 7KN C23 N22 SING Y N 14 7KN C23 N21 SING N N 15 7KN C19 C20 SING N N 16 7KN C19 C18 SING N N 17 7KN C1 C2 SING N N 18 7KN C20 N21 SING N N 19 7KN C20 C16 SING N N 20 7KN C18 C17 SING N N 21 7KN N21 C15 SING N N 22 7KN C16 C17 SING N N 23 7KN C15 C14 SING N N 24 7KN C9 C14 DOUB Y N 25 7KN C9 N10 SING Y N 26 7KN C14 N13 SING Y N 27 7KN N10 C11 DOUB Y N 28 7KN N13 C12 DOUB Y N 29 7KN C11 C12 SING Y N 30 7KN C16 H1 SING N N 31 7KN C16 H2 SING N N 32 7KN C12 H3 SING N N 33 7KN C11 H4 SING N N 34 7KN C15 H5 SING N N 35 7KN C15 H6 SING N N 36 7KN C9 H7 SING N N 37 7KN C1 H8 SING N N 38 7KN C1 H9 SING N N 39 7KN C2 H10 SING N N 40 7KN C2 H11 SING N N 41 7KN C4 H12 SING N N 42 7KN C4 H13 SING N N 43 7KN C5 H14 SING N N 44 7KN C5 H15 SING N N 45 7KN C8 H17 SING N N 46 7KN C17 H18 SING N N 47 7KN C17 H19 SING N N 48 7KN C18 H20 SING N N 49 7KN C18 H21 SING N N 50 7KN C19 H22 SING N N 51 7KN C19 H23 SING N N 52 7KN C20 H24 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 7KN InChI InChI 1.03 "InChI=1S/C18H23N8O/c19-11-16-22-17(25-7-9-27-10-8-25)24-18(23-16)26(15-3-1-2-4-15)13-14-12-20-5-6-21-14/h5-6,11-12,15H,1-4,7-10,13H2/q-1" 7KN InChIKey InChI 1.03 STLUWEWHBPWICK-UHFFFAOYSA-N 7KN SMILES_CANONICAL CACTVS 3.385 "[N-]=Cc1nc(nc(n1)N(Cc2cnccn2)C3CCCC3)N4CCOCC4" 7KN SMILES CACTVS 3.385 "[N-]=Cc1nc(nc(n1)N(Cc2cnccn2)C3CCCC3)N4CCOCC4" 7KN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(cn1)CN(c2nc(nc(n2)N3CCOCC3)C=[N-])C4CCCC4" 7KN SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(cn1)CN(c2nc(nc(n2)N3CCOCC3)C=[N-])C4CCCC4" # 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 7KN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KN "Create component" 2016-11-04 EBI 7KN "Modify formal charge" 2016-12-15 EBI 7KN "Initial release" 2017-01-11 RCSB #