data_1QO # _chem_comp.id 1QO _chem_comp.name "N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-27 _chem_comp.pdbx_modified_date 2013-09-13 _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 262.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QO _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 4KB8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1QO N1 N1 N 0 1 N N N 23.873 21.798 -49.308 -1.373 -0.239 -0.004 N1 1QO 1 1QO C2 C2 C 0 1 Y N N 22.674 22.352 -49.602 -0.125 -0.837 0.009 C2 1QO 2 1QO N3 N3 N 0 1 Y N N 22.055 23.032 -48.617 0.956 -0.074 -0.000 N3 1QO 3 1QO C4 C4 C 0 1 Y N N 20.297 23.481 -50.154 2.288 -2.011 0.033 C4 1QO 4 1QO N4 N4 N 0 1 Y N N 20.309 25.190 -45.529 5.725 0.432 -0.100 N4 1QO 5 1QO C5 C5 C 0 1 Y N N 20.867 23.597 -48.892 2.170 -0.619 0.011 C5 1QO 6 1QO C6 C6 C 0 1 Y N N 20.176 24.253 -47.750 3.380 0.239 0.001 C6 1QO 7 1QO C11 C11 C 0 1 Y N N 24.772 23.253 -47.494 -3.799 -0.177 -0.004 C11 1QO 8 1QO C12 C12 C 0 1 Y N N 24.660 23.561 -46.147 -4.358 0.217 -1.206 C12 1QO 9 1QO C13 C13 C 0 1 Y N N 24.926 24.842 -45.689 -5.474 1.033 -1.215 C13 1QO 10 1QO C1 C1 C 0 1 N N N 24.506 21.855 -47.995 -2.582 -1.066 0.006 C1 1QO 11 1QO N2 N2 N 0 1 Y N N 22.203 22.196 -50.851 -0.044 -2.160 0.034 N2 1QO 12 1QO C3 C3 C 0 1 Y N N 21.013 22.768 -51.096 1.131 -2.770 0.047 C3 1QO 13 1QO C7 C7 C 0 1 Y N N 18.840 24.646 -47.818 3.266 1.629 0.085 C7 1QO 14 1QO C8 C8 C 0 1 Y N N 18.253 25.289 -46.743 4.426 2.385 0.072 C8 1QO 15 1QO C9 C9 C 0 1 Y N N 19.021 25.536 -45.626 5.649 1.746 -0.023 C9 1QO 16 1QO C10 C10 C 0 1 Y N N 20.858 24.560 -46.576 4.650 -0.329 -0.092 C10 1QO 17 1QO C14 C14 C 0 1 Y N N 25.312 25.826 -46.570 -6.032 1.454 -0.022 C14 1QO 18 1QO C15 C15 C 0 1 Y N N 25.403 25.543 -47.914 -5.473 1.059 1.179 C15 1QO 19 1QO C16 C16 C 0 1 Y N N 25.141 24.264 -48.373 -4.354 0.249 1.188 C16 1QO 20 1QO H3 H3 H 0 1 N N N 23.780 20.825 -49.520 -1.447 0.728 -0.014 H3 1QO 21 1QO H5 H5 H 0 1 N N N 19.341 23.926 -50.387 3.259 -2.484 0.043 H5 1QO 22 1QO H10 H10 H 0 1 N N N 24.362 22.795 -45.447 -3.921 -0.112 -2.138 H10 1QO 23 1QO H11 H11 H 0 1 N N N 24.830 25.068 -44.637 -5.910 1.341 -2.154 H11 1QO 24 1QO H2 H2 H 0 1 N N N 23.848 21.350 -47.273 -2.592 -1.705 -0.877 H2 1QO 25 1QO H1 H1 H 0 1 N N N 25.466 21.321 -48.052 -2.592 -1.685 0.903 H1 1QO 26 1QO H4 H4 H 0 1 N N N 20.592 22.665 -52.085 1.186 -3.848 0.068 H4 1QO 27 1QO H6 H6 H 0 1 N N N 18.264 24.448 -48.710 2.298 2.102 0.158 H6 1QO 28 1QO H7 H7 H 0 1 N N N 17.217 25.590 -46.778 4.376 3.462 0.135 H7 1QO 29 1QO H8 H8 H 0 1 N N N 18.559 26.034 -44.786 6.555 2.333 -0.033 H8 1QO 30 1QO H9 H9 H 0 1 N N N 21.896 24.272 -46.505 4.753 -1.402 -0.158 H9 1QO 31 1QO H12 H12 H 0 1 N N N 25.543 26.817 -46.208 -6.904 2.091 -0.029 H12 1QO 32 1QO H13 H13 H 0 1 N N N 25.679 26.320 -48.611 -5.909 1.389 2.111 H13 1QO 33 1QO H14 H14 H 0 1 N N N 25.224 24.049 -49.428 -3.918 -0.060 2.127 H14 1QO 34 # 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 1QO C3 N2 DOUB Y N 1 1QO C3 C4 SING Y N 2 1QO N2 C2 SING Y N 3 1QO C4 C5 DOUB Y N 4 1QO C2 N1 SING N N 5 1QO C2 N3 DOUB Y N 6 1QO N1 C1 SING N N 7 1QO C5 N3 SING Y N 8 1QO C5 C6 SING N N 9 1QO C16 C15 DOUB Y N 10 1QO C16 C11 SING Y N 11 1QO C1 C11 SING N N 12 1QO C15 C14 SING Y N 13 1QO C7 C6 DOUB Y N 14 1QO C7 C8 SING Y N 15 1QO C6 C10 SING Y N 16 1QO C11 C12 DOUB Y N 17 1QO C8 C9 DOUB Y N 18 1QO C10 N4 DOUB Y N 19 1QO C14 C13 DOUB Y N 20 1QO C12 C13 SING Y N 21 1QO C9 N4 SING Y N 22 1QO N1 H3 SING N N 23 1QO C4 H5 SING N N 24 1QO C12 H10 SING N N 25 1QO C13 H11 SING N N 26 1QO C1 H2 SING N N 27 1QO C1 H1 SING N N 28 1QO C3 H4 SING N N 29 1QO C7 H6 SING N N 30 1QO C8 H7 SING N N 31 1QO C9 H8 SING N N 32 1QO C10 H9 SING N N 33 1QO C14 H12 SING N N 34 1QO C15 H13 SING N N 35 1QO C16 H14 SING N N 36 # 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 1QO SMILES ACDLabs 12.01 "n1c(ccnc1NCc2ccccc2)c3cccnc3" 1QO InChI InChI 1.03 "InChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)" 1QO InChIKey InChI 1.03 JTYLHRZXSYVYMO-UHFFFAOYSA-N 1QO SMILES_CANONICAL CACTVS 3.370 "C(Nc1nccc(n1)c2cccnc2)c3ccccc3" 1QO SMILES CACTVS 3.370 "C(Nc1nccc(n1)c2cccnc2)c3ccccc3" 1QO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNc2nccc(n2)c3cccnc3" 1QO SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNc2nccc(n2)c3cccnc3" # 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 1QO "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine" 1QO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(phenylmethyl)-4-pyridin-3-yl-pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1QO "Create component" 2013-04-27 RCSB 1QO "Initial release" 2013-09-18 RCSB #