data_KX1 # _chem_comp.id KX1 _chem_comp.name "4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 326.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KX1 _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 3KX1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 KX1 N1 N1 N 0 1 Y N N -16.926 12.036 -4.159 -2.191 1.941 -0.107 N1 KX1 1 KX1 C2 C2 C 0 1 Y N N -16.833 13.381 -4.181 -2.428 0.664 0.139 C2 KX1 2 KX1 C3 C3 C 0 1 Y N N -16.148 14.051 -3.142 -1.400 -0.134 0.623 C3 KX1 3 KX1 C4 C4 C 0 1 Y N N -15.604 13.280 -2.100 -0.155 0.442 0.832 C4 KX1 4 KX1 N5 N5 N 0 1 Y N N -15.696 11.939 -2.111 0.014 1.726 0.566 N5 KX1 5 KX1 C6 C6 C 0 1 Y N N -16.352 11.380 -3.139 -0.989 2.460 0.104 C6 KX1 6 KX1 C7 C7 C 0 1 N N N -14.807 13.819 -0.916 0.989 -0.385 1.357 C7 KX1 7 KX1 C8 C8 C 0 1 N N N -15.603 14.556 0.176 2.180 -0.271 0.403 C8 KX1 8 KX1 C9 C9 C 0 1 N N N -15.272 14.056 1.593 3.342 -1.112 0.937 C9 KX1 9 KX1 C10 C10 C 0 1 N N N -17.554 13.921 -5.447 -3.796 0.082 -0.103 C10 KX1 10 KX1 C11 C11 C 0 1 N N N -19.041 14.225 -5.197 -3.824 -0.522 -1.427 C11 KX1 11 KX1 C12 C12 C 0 1 N N N -20.031 13.955 -6.331 -5.214 -1.087 -1.786 C12 KX1 12 KX1 C13 C13 C 0 1 N N N -16.935 15.136 -6.115 -4.111 -0.934 1.013 C13 KX1 13 KX1 C14 C14 C 0 1 N N N -20.026 14.859 -7.568 -5.372 -2.427 -1.120 C14 KX1 14 KX1 C15 C15 C 0 1 N N N -17.499 15.298 -7.526 -5.602 -1.125 1.080 C15 KX1 15 KX1 C16 C16 C 0 1 N N N -18.905 15.882 -7.639 -6.081 -2.327 0.244 C16 KX1 16 KX1 C17 C17 C 0 1 N N N -16.559 9.925 -3.225 -0.769 3.847 -0.174 C17 KX1 17 KX1 N18 N18 N 0 1 N N N -16.269 14.574 2.648 4.486 -1.003 0.021 N18 KX1 18 KX1 N19 N19 N 0 1 N N N -16.312 9.012 -2.341 -0.594 4.948 -0.395 N19 KX1 19 KX1 C20 C20 C 0 1 N N N -15.560 14.827 3.977 5.532 -1.973 0.367 C20 KX1 20 KX1 C21 C21 C 0 1 N N N -16.541 15.312 5.045 6.638 -1.932 -0.690 C21 KX1 21 KX1 C22 C22 C 0 1 N N N -17.703 14.333 5.248 7.226 -0.520 -0.751 C22 KX1 22 KX1 C23 C23 C 0 1 N N N -18.422 14.100 3.922 6.108 0.478 -1.065 C23 KX1 23 KX1 C24 C24 C 0 1 N N N -17.467 13.642 2.820 5.017 0.366 0.002 C24 KX1 24 KX1 H3 H3 H 0 1 N N N -16.045 15.126 -3.148 -1.566 -1.180 0.833 H3 KX1 25 KX1 H7 H7 H 0 1 N N N -14.319 12.958 -0.436 1.278 -0.022 2.344 H7 KX1 26 KX1 H7A H7A H 0 1 N N N -14.072 14.532 -1.318 0.680 -1.428 1.430 H7A KX1 27 KX1 H8 H8 H 0 1 N N N -15.359 15.627 0.120 1.892 -0.635 -0.583 H8 KX1 28 KX1 H8A H8A H 0 1 N N N -16.676 14.394 -0.007 2.489 0.771 0.330 H8A KX1 29 KX1 H9 H9 H 0 1 N N N -15.306 12.957 1.592 3.631 -0.748 1.923 H9 KX1 30 KX1 H9A H9A H 0 1 N N N -14.265 14.409 1.861 3.034 -2.154 1.010 H9A KX1 31 KX1 H10 H10 H 0 1 N N N -17.431 13.078 -6.143 -4.533 0.885 -0.066 H10 KX1 32 KX1 H11 H11 H 0 1 N N N -19.354 13.598 -4.349 -3.548 0.232 -2.165 H11 KX1 33 KX1 H11A H11A H 0 0 N N N -19.110 15.298 -4.966 -3.095 -1.331 -1.462 H11A KX1 34 KX1 H12 H12 H 0 1 N N N -19.816 12.938 -6.692 -5.989 -0.407 -1.431 H12 KX1 35 KX1 H12A H12A H 0 0 N N N -21.035 14.042 -5.890 -5.293 -1.204 -2.867 H12A KX1 36 KX1 H13 H13 H 0 1 N N N -17.168 16.034 -5.524 -3.630 -1.886 0.788 H13 KX1 37 KX1 H13A H13A H 0 0 N N N -15.844 15.004 -6.172 -3.748 -0.554 1.968 H13A KX1 38 KX1 H14 H14 H 0 1 N N N -19.933 14.208 -8.450 -5.952 -3.079 -1.773 H14 KX1 39 KX1 H14A H14A H 0 0 N N N -20.977 15.413 -7.574 -4.385 -2.866 -0.973 H14A KX1 40 KX1 H15 H15 H 0 1 N N N -16.823 15.974 -8.070 -5.892 -1.280 2.119 H15 KX1 41 KX1 H15A H15A H 0 0 N N N -17.526 14.297 -7.981 -6.090 -0.222 0.711 H15A KX1 42 KX1 H16 H16 H 0 1 N N N -18.979 16.393 -8.610 -7.154 -2.234 0.076 H16 KX1 43 KX1 H16A H16A H 0 0 N N N -19.043 16.589 -6.807 -5.894 -3.243 0.805 H16A KX1 44 KX1 H20 H20 H 0 1 N N N -15.098 13.889 4.318 5.951 -1.723 1.342 H20 KX1 45 KX1 H20A H20A H 0 0 N N N -14.788 15.596 3.828 5.101 -2.974 0.403 H20A KX1 46 KX1 H21 H21 H 0 1 N N N -16.000 15.417 5.997 7.422 -2.641 -0.424 H21 KX1 47 KX1 H21A H21A H 0 0 N N N -16.951 16.283 4.730 6.222 -2.195 -1.662 H21A KX1 48 KX1 H22 H22 H 0 1 N N N -17.312 13.376 5.623 7.677 -0.271 0.210 H22 KX1 49 KX1 H22A H22A H 0 0 N N N -18.411 14.754 5.977 7.985 -0.474 -1.532 H22A KX1 50 KX1 H23 H23 H 0 1 N N N -19.186 13.322 4.069 6.513 1.490 -1.068 H23 KX1 51 KX1 H23A H23A H 0 0 N N N -18.893 15.043 3.608 5.684 0.252 -2.044 H23A KX1 52 KX1 H24 H24 H 0 1 N N N -18.022 13.612 1.871 4.212 1.065 -0.226 H24 KX1 53 KX1 H24A H24A H 0 0 N N N -17.093 12.641 3.080 5.438 0.605 0.979 H24A KX1 54 # 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 KX1 N1 C2 DOUB Y N 1 KX1 N1 C6 SING Y N 2 KX1 C2 C3 SING Y N 3 KX1 C2 C10 SING N N 4 KX1 C3 C4 DOUB Y N 5 KX1 C4 N5 SING Y N 6 KX1 C4 C7 SING N N 7 KX1 N5 C6 DOUB Y N 8 KX1 C6 C17 SING N N 9 KX1 C7 C8 SING N N 10 KX1 C8 C9 SING N N 11 KX1 C9 N18 SING N N 12 KX1 C10 C11 SING N N 13 KX1 C10 C13 SING N N 14 KX1 C11 C12 SING N N 15 KX1 C12 C14 SING N N 16 KX1 C13 C15 SING N N 17 KX1 C14 C16 SING N N 18 KX1 C15 C16 SING N N 19 KX1 C17 N19 TRIP N N 20 KX1 N18 C20 SING N N 21 KX1 N18 C24 SING N N 22 KX1 C20 C21 SING N N 23 KX1 C21 C22 SING N N 24 KX1 C22 C23 SING N N 25 KX1 C23 C24 SING N N 26 KX1 C3 H3 SING N N 27 KX1 C7 H7 SING N N 28 KX1 C7 H7A SING N N 29 KX1 C8 H8 SING N N 30 KX1 C8 H8A SING N N 31 KX1 C9 H9 SING N N 32 KX1 C9 H9A SING N N 33 KX1 C10 H10 SING N N 34 KX1 C11 H11 SING N N 35 KX1 C11 H11A SING N N 36 KX1 C12 H12 SING N N 37 KX1 C12 H12A SING N N 38 KX1 C13 H13 SING N N 39 KX1 C13 H13A SING N N 40 KX1 C14 H14 SING N N 41 KX1 C14 H14A SING N N 42 KX1 C15 H15 SING N N 43 KX1 C15 H15A SING N N 44 KX1 C16 H16 SING N N 45 KX1 C16 H16A SING N N 46 KX1 C20 H20 SING N N 47 KX1 C20 H20A SING N N 48 KX1 C21 H21 SING N N 49 KX1 C21 H21A SING N N 50 KX1 C22 H22 SING N N 51 KX1 C22 H22A SING N N 52 KX1 C23 H23 SING N N 53 KX1 C23 H23A SING N N 54 KX1 C24 H24 SING N N 55 KX1 C24 H24A SING N N 56 # 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 KX1 SMILES_CANONICAL CACTVS 3.352 "N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3" KX1 SMILES CACTVS 3.352 "N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3" KX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3" KX1 SMILES "OpenEye OEToolkits" 1.7.0 "c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3" KX1 InChI InChI 1.03 "InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2" KX1 InChIKey InChI 1.03 UTNIKRVBYGTXDR-UHFFFAOYSA-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 KX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KX1 "Create component" 2009-12-09 PDBJ KX1 "Modify aromatic_flag" 2011-06-04 RCSB KX1 "Modify descriptor" 2011-06-04 RCSB #