data_5O1 # _chem_comp.id 5O1 _chem_comp.name "~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _chem_comp.pdbx_modified_date 2016-11-04 _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 429.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5O1 _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 5EHO _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 5O1 C1 C1 C 0 1 Y N N 1.266 -32.573 -11.851 -1.953 2.344 0.481 C1 5O1 1 5O1 N5 N1 N 0 1 Y N N 2.578 -34.351 -13.565 -4.663 2.012 0.227 N5 5O1 2 5O1 C6 C2 C 0 1 Y N N -1.669 -37.682 -8.969 3.785 0.697 -0.644 C6 5O1 3 5O1 C7 C3 C 0 1 Y N N -1.698 -38.048 -7.631 4.619 -0.310 -0.163 C7 5O1 4 5O1 C8 C4 C 0 1 Y N N -1.431 -37.085 -6.665 4.071 -1.499 0.311 C8 5O1 5 5O1 C9 C5 C 0 1 Y N N -1.155 -35.783 -7.056 2.699 -1.678 0.303 C9 5O1 6 5O1 C10 C6 C 0 1 N N N -1.812 -34.741 -5.083 3.072 -3.829 1.245 C10 5O1 7 5O1 C11 C7 C 0 1 Y N N -2.037 -39.392 -7.262 6.091 -0.115 -0.156 C11 5O1 8 5O1 C12 C8 C 0 1 Y N N -2.866 -39.793 -6.174 7.051 -1.041 0.297 C12 5O1 9 5O1 C13 C9 C 0 1 Y N N -1.660 -40.569 -7.894 6.760 0.990 -0.594 C13 5O1 10 5O1 C15 C10 C 0 1 Y N N 2.012 -32.083 -12.932 -2.837 3.414 0.704 C15 5O1 11 5O1 C18 C11 C 0 1 N N N 2.297 -37.177 -13.208 -5.917 -0.371 -0.483 C18 5O1 12 5O1 C19 C12 C 0 1 N N N 2.644 -38.424 -12.381 -6.250 -1.519 -1.437 C19 5O1 13 5O1 C20 C13 C 0 1 N N N 1.391 -38.898 -11.657 -7.768 -1.643 -1.576 C20 5O1 14 5O1 C21 C14 C 0 1 N N N 0.314 -39.265 -12.666 -8.384 -1.926 -0.204 C21 5O1 15 5O1 C22 C15 C 0 1 N N N -0.023 -38.053 -13.525 -8.051 -0.777 0.751 C22 5O1 16 5O1 C23 C16 C 0 1 N N N 1.222 -37.548 -14.244 -6.532 -0.653 0.889 C23 5O1 17 5O1 C14 C17 C 0 1 N N N -2.157 -43.024 -7.488 9.161 1.696 -0.750 C14 5O1 18 5O1 N4 N2 N 0 1 Y N N -2.263 -41.594 -7.185 8.079 0.767 -0.415 N4 5O1 19 5O1 N3 N3 N 0 1 Y N N -2.996 -41.136 -6.139 8.234 -0.508 0.142 N3 5O1 20 5O1 C5 C18 C 0 1 Y N N -1.401 -36.384 -9.356 2.417 0.519 -0.646 C5 5O1 21 5O1 O O1 O 0 1 N N N -0.855 -34.843 -6.105 2.162 -2.838 0.766 O 5O1 22 5O1 C4 C19 C 0 1 Y N N -1.145 -35.402 -8.408 1.869 -0.668 -0.179 C4 5O1 23 5O1 N2 N4 N 0 1 N N N -0.889 -34.063 -8.721 0.480 -0.846 -0.182 N2 5O1 24 5O1 C3 C20 C 0 1 Y N N -0.145 -33.625 -9.797 -0.357 0.234 0.041 C3 5O1 25 5O1 N N5 N 0 1 Y N N -0.127 -32.213 -9.921 0.185 1.404 0.374 N 5O1 26 5O1 C2 C21 C 0 1 Y N N 0.566 -31.739 -10.928 -0.558 2.468 0.599 C2 5O1 27 5O1 N1 N6 N 0 1 Y N N 0.469 -34.492 -10.600 -1.660 0.062 -0.084 N1 5O1 28 5O1 C C22 C 0 1 Y N N 1.172 -33.938 -11.624 -2.494 1.083 0.124 C 5O1 29 5O1 C17 C23 C 0 1 Y N N 1.862 -34.819 -12.525 -3.896 0.962 0.006 C17 5O1 30 5O1 C16 C24 C 0 1 Y N N 2.632 -33.001 -13.737 -4.175 3.196 0.571 C16 5O1 31 5O1 N6 N7 N 0 1 N N N 1.782 -36.165 -12.291 -4.462 -0.252 -0.350 N6 5O1 32 5O1 H1 H1 H 0 1 N N N -1.860 -38.429 -9.725 4.210 1.620 -1.012 H1 5O1 33 5O1 H2 H2 H 0 1 N N N -1.438 -37.348 -5.618 4.716 -2.281 0.684 H2 5O1 34 5O1 H3 H3 H 0 1 N N N -1.500 -33.970 -4.364 2.514 -4.702 1.584 H3 5O1 35 5O1 H4 H4 H 0 1 N N N -2.784 -34.465 -5.517 3.749 -4.120 0.442 H4 5O1 36 5O1 H5 H5 H 0 1 N N N -1.902 -35.708 -4.567 3.648 -3.422 2.076 H5 5O1 37 5O1 H6 H6 H 0 1 N N N -3.328 -39.114 -5.472 6.845 -2.020 0.702 H6 5O1 38 5O1 H7 H7 H 0 1 N N N -1.025 -40.666 -8.762 6.315 1.883 -1.008 H7 5O1 39 5O1 H8 H8 H 0 1 N N N 2.094 -31.023 -13.122 -2.462 4.389 0.978 H8 5O1 40 5O1 H9 H9 H 0 1 N N N 3.198 -36.813 -13.724 -6.323 0.560 -0.879 H9 5O1 41 5O1 H10 H10 H 0 1 N N N 3.009 -39.219 -13.047 -5.811 -1.318 -2.415 H10 5O1 42 5O1 H11 H11 H 0 1 N N N 3.424 -38.175 -11.646 -5.844 -2.450 -1.042 H11 5O1 43 5O1 H12 H12 H 0 1 N N N 1.020 -38.093 -11.005 -8.174 -0.712 -1.972 H12 5O1 44 5O1 H13 H13 H 0 1 N N N 1.635 -39.780 -11.047 -8.006 -2.461 -2.256 H13 5O1 45 5O1 H14 H14 H 0 1 N N N -0.589 -39.597 -12.132 -9.466 -2.014 -0.302 H14 5O1 46 5O1 H15 H15 H 0 1 N N N 0.679 -40.079 -13.310 -7.978 -2.856 0.192 H15 5O1 47 5O1 H16 H16 H 0 1 N N N -0.420 -37.253 -12.883 -8.457 0.154 0.355 H16 5O1 48 5O1 H17 H17 H 0 1 N N N -0.782 -38.336 -14.270 -8.490 -0.978 1.728 H17 5O1 49 5O1 H18 H18 H 0 1 N N N 1.608 -38.337 -14.907 -6.126 -1.584 1.285 H18 5O1 50 5O1 H19 H19 H 0 1 N N N 0.966 -36.660 -14.841 -6.295 0.165 1.569 H19 5O1 51 5O1 H20 H20 H 0 1 N N N -2.743 -43.599 -6.756 9.371 2.333 0.109 H20 5O1 52 5O1 H21 H21 H 0 1 N N N -2.546 -43.214 -8.499 10.056 1.132 -1.012 H21 5O1 53 5O1 H22 H22 H 0 1 N N N -1.102 -43.332 -7.436 8.860 2.314 -1.596 H22 5O1 54 5O1 H23 H23 H 0 1 N N N -1.390 -36.130 -10.406 1.772 1.301 -1.019 H23 5O1 55 5O1 H24 H24 H 0 1 N N N -1.276 -33.367 -8.116 0.104 -1.726 -0.341 H24 5O1 56 5O1 H25 H25 H 0 1 N N N 0.609 -30.669 -11.065 -0.106 3.412 0.868 H25 5O1 57 5O1 H26 H26 H 0 1 N N N 3.207 -32.626 -14.571 -4.858 4.016 0.737 H26 5O1 58 5O1 H27 H27 H 0 1 N N N 0.808 -36.366 -12.183 -3.896 -1.023 -0.512 H27 5O1 59 # 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 5O1 C23 C22 SING N N 1 5O1 C23 C18 SING N N 2 5O1 C16 N5 DOUB Y N 3 5O1 C16 C15 SING Y N 4 5O1 N5 C17 SING Y N 5 5O1 C22 C21 SING N N 6 5O1 C18 C19 SING N N 7 5O1 C18 N6 SING N N 8 5O1 C15 C1 DOUB Y N 9 5O1 C21 C20 SING N N 10 5O1 C17 N6 SING N N 11 5O1 C17 C DOUB Y N 12 5O1 C19 C20 SING N N 13 5O1 C1 C SING Y N 14 5O1 C1 C2 SING Y N 15 5O1 C N1 SING Y N 16 5O1 C2 N DOUB Y N 17 5O1 N1 C3 DOUB Y N 18 5O1 N C3 SING Y N 19 5O1 C3 N2 SING N N 20 5O1 C5 C6 DOUB Y N 21 5O1 C5 C4 SING Y N 22 5O1 C6 C7 SING Y N 23 5O1 N2 C4 SING N N 24 5O1 C4 C9 DOUB Y N 25 5O1 C13 C11 DOUB Y N 26 5O1 C13 N4 SING Y N 27 5O1 C7 C11 SING N N 28 5O1 C7 C8 DOUB Y N 29 5O1 C14 N4 SING N N 30 5O1 C11 C12 SING Y N 31 5O1 N4 N3 SING Y N 32 5O1 C9 C8 SING Y N 33 5O1 C9 O SING N N 34 5O1 C12 N3 DOUB Y N 35 5O1 O C10 SING N N 36 5O1 C6 H1 SING N N 37 5O1 C8 H2 SING N N 38 5O1 C10 H3 SING N N 39 5O1 C10 H4 SING N N 40 5O1 C10 H5 SING N N 41 5O1 C12 H6 SING N N 42 5O1 C13 H7 SING N N 43 5O1 C15 H8 SING N N 44 5O1 C18 H9 SING N N 45 5O1 C19 H10 SING N N 46 5O1 C19 H11 SING N N 47 5O1 C20 H12 SING N N 48 5O1 C20 H13 SING N N 49 5O1 C21 H14 SING N N 50 5O1 C21 H15 SING N N 51 5O1 C22 H16 SING N N 52 5O1 C22 H17 SING N N 53 5O1 C23 H18 SING N N 54 5O1 C23 H19 SING N N 55 5O1 C14 H20 SING N N 56 5O1 C14 H21 SING N N 57 5O1 C14 H22 SING N N 58 5O1 C5 H23 SING N N 59 5O1 N2 H24 SING N N 60 5O1 C2 H25 SING N N 61 5O1 C16 H26 SING N N 62 5O1 N6 H27 SING N N 63 # 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 5O1 InChI InChI 1.03 "InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)" 5O1 InChIKey InChI 1.03 DIBCUQSRSKMAFL-UHFFFAOYSA-N 5O1 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5" 5O1 SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ncc3ccnc(NC4CCCCC4)c3n2)c5cnn(C)c5" 5O1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)NC5CCCCC5" 5O1 SMILES "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)NC5CCCCC5" # 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 5O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5O1 "Create component" 2015-10-29 EBI 5O1 "Initial release" 2016-11-09 RCSB #