data_XS4 # _chem_comp.id XS4 _chem_comp.name "1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H42 N10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-15 _chem_comp.pdbx_modified_date 2019-05-17 _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 650.773 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XS4 _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 6Q8J _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 XS4 O27 O1 O 0 1 N N N 2.246 -21.928 -5.250 3.951 2.836 0.187 O27 XS4 1 XS4 C12 C1 C 0 1 N N N 1.826 -22.983 -5.896 5.089 2.497 -0.072 C12 XS4 2 XS4 N20 N1 N 0 1 N N N 1.148 -23.911 -5.225 6.037 3.430 -0.290 N20 XS4 3 XS4 C32 C2 C 0 1 N N N 0.695 -23.887 -3.839 5.696 4.852 -0.214 C32 XS4 4 XS4 C41 C3 C 0 1 N N N 1.879 -24.270 -2.953 6.943 5.692 -0.499 C41 XS4 5 XS4 C40 C4 C 0 1 N N N 0.137 -22.530 -3.406 4.617 5.174 -1.249 C40 XS4 6 XS4 C39 C5 C 0 1 N N N -0.450 -24.906 -3.710 5.173 5.177 1.187 C39 XS4 7 XS4 N7 N2 N 0 1 N N N 2.235 -23.144 -7.167 5.404 1.188 -0.137 N7 XS4 8 XS4 C1 C6 C 0 1 Y N N 1.998 -24.240 -7.927 4.429 0.228 0.093 C1 XS4 9 XS4 C9 C7 C 0 1 Y N N 2.530 -24.274 -9.223 4.777 -1.138 0.027 C9 XS4 10 XS4 C15 C8 C 0 1 Y N N 3.035 -23.029 -9.857 6.168 -1.540 -0.290 C15 XS4 11 XS4 C23 C9 C 0 1 Y N N 2.128 -21.966 -9.862 6.828 -2.466 0.516 C23 XS4 12 XS4 C29 C10 C 0 1 Y N N 2.396 -20.782 -10.522 8.128 -2.840 0.217 C29 XS4 13 XS4 O37 O2 O 0 1 N N N 1.465 -19.765 -10.442 8.772 -3.743 1.002 O37 XS4 14 XS4 C44 C11 C 0 1 N N N 1.689 -18.599 -11.136 10.111 -4.083 0.636 C44 XS4 15 XS4 C28 C12 C 0 1 Y N N 3.544 -20.672 -11.281 8.773 -2.294 -0.883 C28 XS4 16 XS4 C30 C13 C 0 1 Y N N 4.432 -21.748 -11.330 8.119 -1.371 -1.687 C30 XS4 17 XS4 O38 O3 O 0 1 N N N 5.599 -21.693 -12.038 8.755 -0.839 -2.764 O38 XS4 18 XS4 C45 C14 C 0 1 N N N 6.011 -20.559 -12.761 10.094 -1.274 -3.008 C45 XS4 19 XS4 C22 C15 C 0 1 Y N N 4.143 -22.946 -10.686 6.817 -0.997 -1.397 C22 XS4 20 XS4 C16 C16 C 0 1 Y N N 2.311 -25.394 -10.040 3.807 -2.100 0.261 C16 XS4 21 XS4 C13 C17 C 0 1 Y N N 1.705 -26.512 -9.462 2.506 -1.664 0.558 C13 XS4 22 XS4 C6 C18 C 0 1 Y N N 1.275 -26.457 -8.134 2.229 -0.273 0.607 C6 XS4 23 XS4 N3 N3 N 0 1 Y N N 1.429 -25.340 -7.407 3.200 0.612 0.373 N3 XS4 24 XS4 C21 C19 C 0 1 Y N N 1.495 -27.685 -10.196 1.459 -2.568 0.808 C21 XS4 25 XS4 N17 N4 N 0 1 Y N N 0.837 -28.723 -9.644 0.263 -2.086 1.079 N17 XS4 26 XS4 C14 C20 C 0 1 Y N N 0.410 -28.648 -8.353 0.037 -0.775 1.118 C14 XS4 27 XS4 N4 N5 N 0 1 Y N N 0.674 -27.548 -7.593 0.980 0.119 0.891 N4 XS4 28 XS4 N24 N6 N 0 1 N N N -0.190 -29.719 -7.753 -1.240 -0.331 1.408 N24 XS4 29 XS4 C31 C21 C 0 1 N N N -0.735 -30.909 -8.401 -2.310 -1.298 1.665 C31 XS4 30 XS4 C10 C22 C 0 1 Y N N -2.239 -30.658 -8.186 -3.593 -0.561 1.954 C10 XS4 31 XS4 N8 N7 N 0 1 Y N N -2.940 -29.673 -8.786 -3.987 -0.073 3.135 N8 XS4 32 XS4 N2 N8 N 0 1 Y N N -4.131 -29.545 -8.081 -5.135 0.490 2.991 N2 XS4 33 XS4 C11 C23 C 0 1 Y N N -3.072 -31.196 -7.176 -4.570 -0.259 1.067 C11 XS4 34 XS4 N5 N9 N 0 1 Y N N -4.285 -30.621 -7.230 -5.523 0.399 1.767 N5 XS4 35 XS4 C19 C24 C 0 1 N N N -5.534 -30.647 -6.398 -6.779 0.923 1.224 C19 XS4 36 XS4 C26 C25 C 0 1 N N N -6.752 -31.129 -7.199 -6.553 1.407 -0.211 C26 XS4 37 XS4 C33 C26 C 0 1 N N N -7.893 -31.680 -6.346 -7.881 1.896 -0.794 C33 XS4 38 XS4 N18 N10 N 0 1 N N N -7.362 -32.702 -5.423 -8.858 0.800 -0.776 N18 XS4 39 XS4 C34 C27 C 0 1 N N N -6.564 -31.950 -4.441 -9.127 0.350 0.595 C34 XS4 40 XS4 C25 C28 C 0 1 N N N -5.288 -31.457 -5.118 -7.836 -0.185 1.220 C25 XS4 41 XS4 C35 C29 C 0 1 N N N -8.426 -33.506 -4.760 -10.101 1.192 -1.455 C35 XS4 42 XS4 C36 C30 C 0 1 Y N N -7.984 -34.899 -4.293 -10.979 -0.019 -1.634 C36 XS4 43 XS4 C43 C31 C 0 1 Y N N -8.562 -35.473 -3.150 -11.893 -0.362 -0.656 C43 XS4 44 XS4 C46 C32 C 0 1 Y N N -8.190 -36.751 -2.721 -12.698 -1.473 -0.820 C46 XS4 45 XS4 C48 C33 C 0 1 Y N N -7.239 -37.477 -3.439 -12.589 -2.242 -1.964 C48 XS4 46 XS4 C47 C34 C 0 1 Y N N -6.666 -36.922 -4.586 -11.675 -1.900 -2.942 C47 XS4 47 XS4 C42 C35 C 0 1 Y N N -7.040 -35.647 -5.010 -10.874 -0.785 -2.780 C42 XS4 48 XS4 H1 H1 H 0 1 N N N 0.918 -24.736 -5.741 6.945 3.159 -0.497 H1 XS4 49 XS4 H2 H2 H 0 1 N N N 1.567 -24.260 -1.898 7.316 5.460 -1.497 H2 XS4 50 XS4 H3 H3 H 0 1 N N N 2.228 -25.278 -3.223 6.690 6.750 -0.443 H3 XS4 51 XS4 H4 H4 H 0 1 N N N 2.696 -23.548 -3.100 7.712 5.462 0.238 H4 XS4 52 XS4 H5 H5 H 0 1 N N N -0.184 -22.583 -2.355 3.728 4.576 -1.046 H5 XS4 53 XS4 H6 H6 H 0 1 N N N 0.917 -21.762 -3.512 4.363 6.233 -1.192 H6 XS4 54 XS4 H7 H7 H 0 1 N N N -0.723 -22.268 -4.040 4.990 4.943 -2.247 H7 XS4 55 XS4 H8 H8 H 0 1 N N N -0.818 -24.915 -2.673 5.942 4.948 1.924 H8 XS4 56 XS4 H9 H9 H 0 1 N N N -1.269 -24.624 -4.388 4.919 6.236 1.243 H9 XS4 57 XS4 H10 H10 H 0 1 N N N -0.081 -25.907 -3.977 4.284 4.579 1.390 H10 XS4 58 XS4 H11 H11 H 0 1 N N N 2.754 -22.397 -7.583 6.312 0.917 -0.344 H11 XS4 59 XS4 H12 H12 H 0 1 N N N 1.191 -22.073 -9.335 6.326 -2.891 1.372 H12 XS4 60 XS4 H13 H13 H 0 1 N N N 0.856 -17.902 -10.962 10.507 -4.811 1.343 H13 XS4 61 XS4 H14 H14 H 0 1 N N N 2.628 -18.141 -10.790 10.116 -4.510 -0.367 H14 XS4 62 XS4 H15 H15 H 0 1 N N N 1.763 -18.821 -12.211 10.731 -3.186 0.651 H15 XS4 63 XS4 H16 H16 H 0 1 N N N 3.752 -19.765 -11.830 9.786 -2.587 -1.115 H16 XS4 64 XS4 H17 H17 H 0 1 N N N 6.979 -20.762 -13.243 10.102 -2.352 -3.167 H17 XS4 65 XS4 H18 H18 H 0 1 N N N 5.261 -20.323 -13.530 10.483 -0.773 -3.895 H18 XS4 66 XS4 H19 H19 H 0 1 N N N 6.115 -19.705 -12.075 10.718 -1.028 -2.149 H19 XS4 67 XS4 H20 H20 H 0 1 N N N 4.778 -23.807 -10.831 6.309 -0.279 -2.023 H20 XS4 68 XS4 H21 H21 H 0 1 N N N 2.601 -25.392 -11.080 4.045 -3.152 0.217 H21 XS4 69 XS4 H22 H22 H 0 1 N N N 1.862 -27.758 -11.209 1.631 -3.634 0.780 H22 XS4 70 XS4 H23 H23 H 0 1 N N N -0.958 -29.330 -7.245 -1.427 0.620 1.441 H23 XS4 71 XS4 H24 H24 H 0 1 N N N -0.400 -31.833 -7.908 -2.444 -1.933 0.789 H24 XS4 72 XS4 H25 H25 H 0 1 N N N -0.475 -30.948 -9.469 -2.044 -1.914 2.524 H25 XS4 73 XS4 H29 H29 H 0 1 N N N -2.776 -31.956 -6.467 -4.587 -0.497 0.014 H29 XS4 74 XS4 H31 H31 H 0 1 N N N -5.743 -29.613 -6.088 -7.124 1.753 1.839 H31 XS4 75 XS4 H32 H32 H 0 1 N N N -7.138 -30.280 -7.782 -5.833 2.225 -0.210 H32 XS4 76 XS4 H33 H33 H 0 1 N N N -6.420 -31.923 -7.884 -6.171 0.585 -0.817 H33 XS4 77 XS4 H34 H34 H 0 1 N N N -8.347 -30.862 -5.767 -8.256 2.727 -0.196 H34 XS4 78 XS4 H35 H35 H 0 1 N N N -8.654 -32.134 -6.998 -7.727 2.229 -1.821 H35 XS4 79 XS4 H37 H37 H 0 1 N N N -7.144 -31.090 -4.074 -9.496 1.188 1.187 H37 XS4 80 XS4 H38 H38 H 0 1 N N N -6.305 -32.605 -3.596 -9.877 -0.440 0.578 H38 XS4 81 XS4 H39 H39 H 0 1 N N N -4.673 -32.332 -5.375 -7.474 -1.032 0.637 H39 XS4 82 XS4 H40 H40 H 0 1 N N N -4.742 -30.821 -4.406 -8.032 -0.504 2.243 H40 XS4 83 XS4 H41 H41 H 0 1 N N N -8.780 -32.947 -3.881 -10.625 1.934 -0.852 H41 XS4 84 XS4 H42 H42 H 0 1 N N N -9.254 -33.631 -5.473 -9.864 1.617 -2.430 H42 XS4 85 XS4 H43 H43 H 0 1 N N N -9.305 -34.920 -2.594 -11.978 0.239 0.238 H43 XS4 86 XS4 H44 H44 H 0 1 N N N -8.638 -37.176 -1.835 -13.413 -1.741 -0.056 H44 XS4 87 XS4 H45 H45 H 0 1 N N N -6.947 -38.463 -3.110 -13.218 -3.111 -2.092 H45 XS4 88 XS4 H46 H46 H 0 1 N N N -5.931 -37.482 -5.146 -11.590 -2.501 -3.836 H46 XS4 89 XS4 H47 H47 H 0 1 N N N -6.596 -35.231 -5.902 -10.159 -0.518 -3.545 H47 XS4 90 # # 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 XS4 C45 O38 SING N N 1 XS4 O38 C30 SING N N 2 XS4 C30 C28 DOUB Y N 3 XS4 C30 C22 SING Y N 4 XS4 C28 C29 SING Y N 5 XS4 C44 O37 SING N N 6 XS4 C22 C15 DOUB Y N 7 XS4 C29 O37 SING N N 8 XS4 C29 C23 DOUB Y N 9 XS4 C21 N17 DOUB Y N 10 XS4 C21 C13 SING Y N 11 XS4 C16 C13 DOUB Y N 12 XS4 C16 C9 SING Y N 13 XS4 C23 C15 SING Y N 14 XS4 C15 C9 SING N N 15 XS4 N17 C14 SING Y N 16 XS4 C13 C6 SING Y N 17 XS4 C9 C1 DOUB Y N 18 XS4 N8 C10 SING Y N 19 XS4 N8 N2 DOUB Y N 20 XS4 C31 C10 SING N N 21 XS4 C31 N24 SING N N 22 XS4 C14 N24 SING N N 23 XS4 C14 N4 DOUB Y N 24 XS4 C10 C11 DOUB Y N 25 XS4 C6 N4 SING Y N 26 XS4 C6 N3 DOUB Y N 27 XS4 N2 N5 SING Y N 28 XS4 C1 N3 SING Y N 29 XS4 C1 N7 SING N N 30 XS4 N5 C11 SING Y N 31 XS4 N5 C19 SING N N 32 XS4 C26 C19 SING N N 33 XS4 C26 C33 SING N N 34 XS4 N7 C12 SING N N 35 XS4 C19 C25 SING N N 36 XS4 C33 N18 SING N N 37 XS4 C12 O27 DOUB N N 38 XS4 C12 N20 SING N N 39 XS4 N18 C35 SING N N 40 XS4 N18 C34 SING N N 41 XS4 N20 C32 SING N N 42 XS4 C25 C34 SING N N 43 XS4 C42 C47 DOUB Y N 44 XS4 C42 C36 SING Y N 45 XS4 C35 C36 SING N N 46 XS4 C47 C48 SING Y N 47 XS4 C36 C43 DOUB Y N 48 XS4 C32 C39 SING N N 49 XS4 C32 C40 SING N N 50 XS4 C32 C41 SING N N 51 XS4 C48 C46 DOUB Y N 52 XS4 C43 C46 SING Y N 53 XS4 N20 H1 SING N N 54 XS4 C41 H2 SING N N 55 XS4 C41 H3 SING N N 56 XS4 C41 H4 SING N N 57 XS4 C40 H5 SING N N 58 XS4 C40 H6 SING N N 59 XS4 C40 H7 SING N N 60 XS4 C39 H8 SING N N 61 XS4 C39 H9 SING N N 62 XS4 C39 H10 SING N N 63 XS4 N7 H11 SING N N 64 XS4 C23 H12 SING N N 65 XS4 C44 H13 SING N N 66 XS4 C44 H14 SING N N 67 XS4 C44 H15 SING N N 68 XS4 C28 H16 SING N N 69 XS4 C45 H17 SING N N 70 XS4 C45 H18 SING N N 71 XS4 C45 H19 SING N N 72 XS4 C22 H20 SING N N 73 XS4 C16 H21 SING N N 74 XS4 C21 H22 SING N N 75 XS4 N24 H23 SING N N 76 XS4 C31 H24 SING N N 77 XS4 C31 H25 SING N N 78 XS4 C11 H29 SING N N 79 XS4 C19 H31 SING N N 80 XS4 C26 H32 SING N N 81 XS4 C26 H33 SING N N 82 XS4 C33 H34 SING N N 83 XS4 C33 H35 SING N N 84 XS4 C34 H37 SING N N 85 XS4 C34 H38 SING N N 86 XS4 C25 H39 SING N N 87 XS4 C25 H40 SING N N 88 XS4 C35 H41 SING N N 89 XS4 C35 H42 SING N N 90 XS4 C43 H43 SING N N 91 XS4 C46 H44 SING N N 92 XS4 C48 H45 SING N N 93 XS4 C47 H46 SING N N 94 XS4 C42 H47 SING N N 95 # # 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 XS4 InChI InChI 1.03 "InChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)" XS4 InChIKey InChI 1.03 ICLLNANNWBTXCO-UHFFFAOYSA-N XS4 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C" XS4 SMILES CACTVS 3.385 "COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C" XS4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(nn3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC" XS4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(nn3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC" # _pdbx_chem_comp_identifier.comp_id XS4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XS4 "Create component" 2018-12-15 EBI XS4 "Initial release" 2019-05-22 RCSB ##