data_QPC # _chem_comp.id QPC _chem_comp.name "4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-26 _chem_comp.pdbx_modified_date 2013-10-18 _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 417.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QPC _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 3WD9 _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 QPC C1 C1 C 0 1 Y N N 27.884 19.080 -16.367 5.253 0.165 -0.771 C1 QPC 1 QPC N1 N1 N 0 1 Y N N 27.815 19.512 -17.641 4.755 -1.047 -0.605 N1 QPC 2 QPC C2 C2 C 0 1 Y N N 26.609 19.444 -18.229 3.524 -1.225 -0.141 C2 QPC 3 QPC N2 N2 N 0 1 Y N N 25.511 18.973 -17.621 2.738 -0.207 0.177 N2 QPC 4 QPC C3 C3 C 0 1 Y N N 25.583 18.542 -16.349 3.160 1.045 0.040 C3 QPC 5 QPC C4 C4 C 0 1 Y N N 26.797 18.583 -15.668 4.464 1.274 -0.451 C4 QPC 6 QPC C5 C5 C 0 1 Y N N 26.460 19.923 -19.617 3.014 -2.606 0.027 C5 QPC 7 QPC C6 C6 C 0 1 Y N N 27.433 20.696 -20.231 3.820 -3.696 -0.300 C6 QPC 8 QPC C7 C7 C 0 1 Y N N 27.320 21.154 -21.532 3.339 -4.979 -0.141 C7 QPC 9 QPC C8 C8 C 0 1 Y N N 26.198 20.851 -22.277 2.060 -5.187 0.342 C8 QPC 10 QPC C9 C9 C 0 1 Y N N 25.208 20.085 -21.695 1.255 -4.110 0.669 C9 QPC 11 QPC C10 C10 C 0 1 Y N N 25.345 19.632 -20.391 1.727 -2.822 0.519 C10 QPC 12 QPC N3 N3 N 0 1 N N N 24.402 18.064 -15.727 2.338 2.103 0.372 N3 QPC 13 QPC C11 C11 C 0 1 Y N N 23.227 17.714 -16.459 0.983 1.880 0.637 C11 QPC 14 QPC C12 C12 C 0 1 Y N N 22.610 16.497 -16.277 0.057 2.893 0.426 C12 QPC 15 QPC C13 C13 C 0 1 Y N N 21.471 16.136 -16.972 -1.280 2.669 0.688 C13 QPC 16 QPC C14 C14 C 0 1 Y N N 20.924 17.009 -17.883 -1.698 1.438 1.159 C14 QPC 17 QPC C15 C15 C 0 1 Y N N 21.524 18.231 -18.063 -0.778 0.427 1.370 C15 QPC 18 QPC C16 C16 C 0 1 Y N N 22.650 18.578 -17.361 0.560 0.643 1.105 C16 QPC 19 QPC C17 C17 C 0 1 N N N 19.700 16.706 -18.678 -3.158 1.197 1.444 C17 QPC 20 QPC C18 C18 C 0 1 N N N 19.926 15.766 -19.828 -3.831 0.669 0.204 C18 QPC 21 QPC N4 N4 N 0 1 N N N 21.116 15.976 -20.498 -5.148 0.380 0.223 N4 QPC 22 QPC O1 O1 O 0 1 N N N 19.100 14.908 -20.115 -3.189 0.505 -0.811 O1 QPC 23 QPC C19 C19 C 0 1 N N N 26.966 18.142 -14.257 4.981 2.644 -0.615 C19 QPC 24 QPC O2 O2 O 0 1 N N N 26.025 18.147 -13.476 4.335 3.590 -0.207 O2 QPC 25 QPC N5 N5 N 0 1 N N N 28.229 17.760 -13.906 6.169 2.848 -1.216 N5 QPC 26 QPC C20 C20 C 0 1 N N N 21.412 15.327 -21.763 -5.802 -0.133 -0.982 C20 QPC 27 QPC C21 C21 C 0 1 N N N 21.878 16.259 -22.878 -7.285 -0.377 -0.693 C21 QPC 28 QPC C22 C22 C 0 1 N N N 20.867 17.342 -23.170 -7.422 -1.400 0.437 C22 QPC 29 QPC C23 C23 C 0 1 N N N 23.193 16.915 -22.536 -7.946 0.938 -0.274 C23 QPC 30 QPC C24 C24 C 0 1 N N N 22.081 15.445 -24.130 -7.969 -0.913 -1.952 C24 QPC 31 QPC H1 H1 H 0 1 N N N 28.839 19.124 -15.864 6.257 0.298 -1.146 H1 QPC 32 QPC H2 H2 H 0 1 N N N 28.319 20.952 -19.669 4.819 -3.535 -0.677 H2 QPC 33 QPC H3 H3 H 0 1 N N N 28.110 21.749 -21.965 3.963 -5.824 -0.394 H3 QPC 34 QPC H4 H4 H 0 1 N N N 26.097 21.205 -23.292 1.686 -6.193 0.461 H4 QPC 35 QPC H5 H5 H 0 1 N N N 24.321 19.837 -22.259 0.257 -4.278 1.045 H5 QPC 36 QPC H6 H6 H 0 1 N N N 24.556 19.032 -19.963 1.097 -1.982 0.774 H6 QPC 37 QPC H7 H7 H 0 1 N N N 24.391 17.968 -14.732 2.700 3.001 0.422 H7 QPC 38 QPC H8 H8 H 0 1 N N N 23.030 15.800 -15.567 0.382 3.855 0.058 H8 QPC 39 QPC H9 H9 H 0 1 N N N 21.013 15.173 -16.800 -2.001 3.457 0.525 H9 QPC 40 QPC H10 H10 H 0 1 N N N 21.102 18.931 -18.769 -1.107 -0.533 1.738 H10 QPC 41 QPC H11 H11 H 0 1 N N N 23.093 19.550 -17.520 1.278 -0.147 1.270 H11 QPC 42 QPC H12 H12 H 0 1 N N N 19.307 17.652 -19.079 -3.256 0.469 2.249 H12 QPC 43 QPC H13 H13 H 0 1 N N N 18.956 16.255 -18.006 -3.629 2.134 1.743 H13 QPC 44 QPC H14 H14 H 0 1 N N N 21.794 16.594 -20.100 -5.661 0.512 1.036 H14 QPC 45 QPC H15 H15 H 0 1 N N N 28.420 17.465 -12.970 6.684 2.093 -1.541 H15 QPC 46 QPC H16 H16 H 0 1 N N N 28.963 17.775 -14.585 6.509 3.750 -1.324 H16 QPC 47 QPC H17 H17 H 0 1 N N N 20.500 14.816 -22.105 -5.705 0.596 -1.787 H17 QPC 48 QPC H18 H18 H 0 1 N N N 22.204 14.584 -21.587 -5.332 -1.069 -1.281 H18 QPC 49 QPC H19 H19 H 0 1 N N N 20.706 17.947 -22.266 -8.478 -1.574 0.643 H19 QPC 50 QPC H20 H20 H 0 1 N N N 21.242 17.985 -23.980 -6.951 -2.336 0.138 H20 QPC 51 QPC H21 H21 H 0 1 N N N 19.916 16.882 -23.478 -6.935 -1.018 1.334 H21 QPC 52 QPC H22 H22 H 0 1 N N N 23.076 17.518 -21.624 -7.848 1.666 -1.079 H22 QPC 53 QPC H23 H23 H 0 1 N N N 23.956 16.141 -22.368 -9.002 0.764 -0.068 H23 QPC 54 QPC H24 H24 H 0 1 N N N 23.506 17.564 -23.367 -7.459 1.319 0.623 H24 QPC 55 QPC H25 H25 H 0 1 N N N 22.816 14.650 -23.936 -7.871 -0.185 -2.757 H25 QPC 56 QPC H26 H26 H 0 1 N N N 21.125 14.994 -24.433 -7.498 -1.850 -2.251 H26 QPC 57 QPC H27 H27 H 0 1 N N N 22.451 16.097 -24.935 -9.025 -1.087 -1.746 H27 QPC 58 # 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 QPC C24 C21 SING N N 1 QPC C22 C21 SING N N 2 QPC C21 C23 SING N N 3 QPC C21 C20 SING N N 4 QPC C8 C9 DOUB Y N 5 QPC C8 C7 SING Y N 6 QPC C20 N4 SING N N 7 QPC C9 C10 SING Y N 8 QPC C7 C6 DOUB Y N 9 QPC N4 C18 SING N N 10 QPC C10 C5 DOUB Y N 11 QPC C6 C5 SING Y N 12 QPC O1 C18 DOUB N N 13 QPC C18 C17 SING N N 14 QPC C5 C2 SING N N 15 QPC C17 C14 SING N N 16 QPC C2 N1 DOUB Y N 17 QPC C2 N2 SING Y N 18 QPC C15 C14 DOUB Y N 19 QPC C15 C16 SING Y N 20 QPC C14 C13 SING Y N 21 QPC N1 C1 SING Y N 22 QPC N2 C3 DOUB Y N 23 QPC C16 C11 DOUB Y N 24 QPC C13 C12 DOUB Y N 25 QPC C11 C12 SING Y N 26 QPC C11 N3 SING N N 27 QPC C1 C4 DOUB Y N 28 QPC C3 N3 SING N N 29 QPC C3 C4 SING Y N 30 QPC C4 C19 SING N N 31 QPC C19 N5 SING N N 32 QPC C19 O2 DOUB N N 33 QPC C1 H1 SING N N 34 QPC C6 H2 SING N N 35 QPC C7 H3 SING N N 36 QPC C8 H4 SING N N 37 QPC C9 H5 SING N N 38 QPC C10 H6 SING N N 39 QPC N3 H7 SING N N 40 QPC C12 H8 SING N N 41 QPC C13 H9 SING N N 42 QPC C15 H10 SING N N 43 QPC C16 H11 SING N N 44 QPC C17 H12 SING N N 45 QPC C17 H13 SING N N 46 QPC N4 H14 SING N N 47 QPC N5 H15 SING N N 48 QPC N5 H16 SING N N 49 QPC C20 H17 SING N N 50 QPC C20 H18 SING N N 51 QPC C22 H19 SING N N 52 QPC C22 H20 SING N N 53 QPC C22 H21 SING N N 54 QPC C23 H22 SING N N 55 QPC C23 H23 SING N N 56 QPC C23 H24 SING N N 57 QPC C24 H25 SING N N 58 QPC C24 H26 SING N N 59 QPC C24 H27 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 QPC SMILES ACDLabs 12.01 "O=C(NCC(C)(C)C)Cc1ccc(cc1)Nc2nc(ncc2C(=O)N)c3ccccc3" QPC InChI InChI 1.03 "InChI=1S/C24H27N5O2/c1-24(2,3)15-27-20(30)13-16-9-11-18(12-10-16)28-23-19(21(25)31)14-26-22(29-23)17-7-5-4-6-8-17/h4-12,14H,13,15H2,1-3H3,(H2,25,31)(H,27,30)(H,26,28,29)" QPC InChIKey InChI 1.03 FTPBVAQEKZTHST-UHFFFAOYSA-N QPC SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c3ccccc3)cc1" QPC SMILES CACTVS 3.385 "CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c3ccccc3)cc1" QPC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CNC(=O)Cc1ccc(cc1)Nc2c(cnc(n2)c3ccccc3)C(=O)N" QPC SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CNC(=O)Cc1ccc(cc1)Nc2c(cnc(n2)c3ccccc3)C(=O)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 QPC "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide" QPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[2-(2,2-dimethylpropylamino)-2-oxidanylidene-ethyl]phenyl]amino]-2-phenyl-pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QPC "Create component" 2013-06-26 PDBJ QPC "Initial release" 2013-10-23 RCSB #