data_59T # _chem_comp.id 59T _chem_comp.name "8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 Cl N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-27 _chem_comp.pdbx_modified_date 2016-01-22 _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 492.957 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 59T _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 5DEY _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 59T N3 N1 N 0 1 Y N N 1.089 -10.515 -12.111 6.122 1.052 -0.717 N3 59T 1 59T C4 C1 C 0 1 Y N N 1.115 -9.939 -13.306 5.613 -0.050 -0.182 C4 59T 2 59T C5 C2 C 0 1 Y N N 0.120 -9.028 -13.660 6.449 -1.042 0.329 C5 59T 3 59T C6 C3 C 0 1 Y N N -0.892 -8.740 -12.754 7.820 -0.862 0.268 C6 59T 4 59T C7 C4 C 0 1 Y N N -0.887 -9.366 -11.520 8.311 0.306 -0.301 C7 59T 5 59T C8 C5 C 0 1 Y N N 2.225 -10.272 -14.237 4.142 -0.228 -0.125 C8 59T 6 59T C10 C6 C 0 1 Y N N 3.684 -11.941 -15.188 2.234 -1.552 0.485 C10 59T 7 59T C13 C7 C 0 1 Y N N 2.868 -9.278 -14.984 3.300 0.762 -0.633 C13 59T 8 59T C15 C8 C 0 1 N N N 6.745 -11.606 -16.217 -0.875 0.004 1.017 C15 59T 9 59T C20 C9 C 0 1 Y N N 8.874 -11.853 -20.367 -4.773 -1.984 -0.602 C20 59T 10 59T C22 C10 C 0 1 Y N N 6.610 -11.393 -20.368 -2.798 -2.595 -1.625 C22 59T 11 59T C24 C11 C 0 1 N N N 5.407 -11.207 -18.210 -0.704 -1.593 -0.830 C24 59T 12 59T C26 C12 C 0 1 N N N 11.312 -12.135 -20.363 -6.843 -3.025 -1.444 C26 59T 13 59T C28 C13 C 0 1 N N N 9.646 -10.913 -15.450 -3.427 1.935 1.452 C28 59T 14 59T C1 C14 C 0 1 N N N 0.138 -10.919 -9.891 7.952 2.517 -1.406 C1 59T 15 59T C2 C15 C 0 1 Y N N 0.133 -10.248 -11.233 7.424 1.248 -0.787 C2 59T 16 59T C9 C16 C 0 1 Y N N 2.646 -11.595 -14.342 3.601 -1.387 0.432 C9 59T 17 59T C11 C17 C 0 1 Y N N 4.325 -10.957 -15.947 1.391 -0.559 -0.020 C11 59T 18 59T C12 C18 C 0 1 Y N N 3.910 -9.624 -15.828 1.934 0.598 -0.581 C12 59T 19 59T C14 C19 C 0 1 N N N 5.470 -11.266 -16.850 -0.078 -0.736 0.036 C14 59T 20 59T O16 O1 O 0 1 N N N 6.781 -11.697 -15.003 -0.327 0.768 1.791 O16 59T 21 59T N17 N2 N 0 1 N N N 7.869 -11.793 -16.935 -2.212 -0.152 1.064 N17 59T 22 59T C18 C20 C 0 1 Y N N 7.825 -11.716 -18.307 -2.848 -1.004 0.197 C18 59T 23 59T N19 N3 N 0 1 Y N N 8.923 -11.924 -19.045 -4.167 -1.161 0.239 N19 59T 24 59T N21 N4 N 0 1 Y N N 7.749 -11.595 -21.020 -4.110 -2.685 -1.516 N21 59T 25 59T C23 C21 C 0 1 Y N N 6.598 -11.452 -18.963 -2.109 -1.731 -0.760 C23 59T 26 59T N25 N5 N 0 1 N N N 10.036 -12.057 -21.082 -6.145 -2.121 -0.526 N25 59T 27 59T C27 C22 C 0 1 N N N 9.135 -12.127 -16.254 -2.995 0.595 2.052 C27 59T 28 59T O30 O2 O 0 1 N N N 10.880 -11.192 -14.781 -2.268 2.691 1.092 O30 59T 29 59T C31 C23 C 0 1 N N N 11.378 -10.110 -13.976 -2.568 3.956 0.494 C31 59T 30 59T C32 C24 C 0 1 N N N 11.527 -8.831 -14.807 -3.427 3.726 -0.754 C32 59T 31 59T C34 C25 C 0 1 N N N 10.224 -8.593 -15.579 -4.657 2.900 -0.363 C34 59T 32 59T O35 O3 O 0 1 N N N 9.843 -9.783 -16.290 -4.225 1.702 0.289 O35 59T 33 59T N36 N6 N 0 1 N N N 11.762 -7.677 -13.922 -3.856 5.019 -1.302 N36 59T 34 59T CL1 CL1 CL 0 0 N N N 4.154 -13.599 -15.281 1.560 -2.994 1.178 CL1 59T 35 59T H1 H1 H 0 1 N N N 0.137 -8.551 -14.629 6.033 -1.938 0.765 H1 59T 36 59T H2 H2 H 0 1 N N N -1.672 -8.038 -13.009 8.493 -1.612 0.656 H2 59T 37 59T H3 H3 H 0 1 N N N -1.665 -9.168 -10.798 9.375 0.476 -0.362 H3 59T 38 59T H4 H4 H 0 1 N N N 2.554 -8.248 -14.903 3.720 1.657 -1.068 H4 59T 39 59T H5 H5 H 0 1 N N N 5.701 -11.185 -20.912 -2.266 -3.169 -2.371 H5 59T 40 59T H6 H6 H 0 1 N N N 4.477 -10.980 -18.709 -0.134 -2.147 -1.561 H6 59T 41 59T H7 H7 H 0 1 N N N 12.129 -12.299 -21.081 -6.666 -2.707 -2.471 H7 59T 42 59T H8 H8 H 0 1 N N N 11.485 -11.194 -19.820 -6.470 -4.040 -1.308 H8 59T 43 59T H9 H9 H 0 1 N N N 11.279 -12.970 -19.648 -7.912 -3.000 -1.235 H9 59T 44 59T H10 H10 H 0 1 N N N 8.881 -10.670 -14.698 -4.009 2.491 2.187 H10 59T 45 59T H11 H11 H 0 1 N N N 1.005 -11.592 -9.820 8.060 3.279 -0.634 H11 59T 46 59T H12 H12 H 0 1 N N N 0.200 -10.157 -9.100 8.922 2.322 -1.862 H12 59T 47 59T H13 H13 H 0 1 N N N -0.788 -11.500 -9.768 7.256 2.866 -2.168 H13 59T 48 59T H14 H14 H 0 1 N N N 2.157 -12.359 -13.756 4.253 -2.154 0.822 H14 59T 49 59T H15 H15 H 0 1 N N N 4.409 -8.857 -16.402 1.283 1.364 -0.974 H15 59T 50 59T H16 H16 H 0 1 N N N 9.927 -12.918 -21.578 -6.646 -1.618 0.134 H16 59T 51 59T H17 H17 H 0 1 N N N 8.967 -12.971 -15.569 -2.387 0.773 2.938 H17 59T 52 59T H18 H18 H 0 1 N N N 9.888 -12.408 -17.005 -3.878 0.019 2.326 H18 59T 53 59T H19 H19 H 0 1 N N N 10.676 -9.923 -13.150 -3.116 4.575 1.205 H19 59T 54 59T H20 H20 H 0 1 N N N 12.360 -10.389 -13.566 -1.641 4.456 0.212 H20 59T 55 59T H21 H21 H 0 1 N N N 12.360 -8.947 -15.516 -2.847 3.185 -1.502 H21 59T 56 59T H22 H22 H 0 1 N N N 9.427 -8.322 -14.871 -5.285 3.478 0.315 H22 59T 57 59T H23 H23 H 0 1 N N N 10.372 -7.773 -16.297 -5.225 2.644 -1.258 H23 59T 58 59T H24 H24 H 0 1 N N N 11.858 -6.848 -14.473 -4.424 4.892 -2.126 H24 59T 59 59T H25 H25 H 0 1 N N N 10.989 -7.574 -13.296 -4.345 5.562 -0.606 H25 59T 60 # 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 59T N3 C4 DOUB Y N 1 59T N3 C2 SING Y N 2 59T C4 C5 SING Y N 3 59T C4 C8 SING N N 4 59T C5 C6 DOUB Y N 5 59T C6 C7 SING Y N 6 59T C7 C2 DOUB Y N 7 59T C8 C13 DOUB Y N 8 59T C8 C9 SING Y N 9 59T C10 C9 DOUB Y N 10 59T C10 C11 SING Y N 11 59T C10 CL1 SING N N 12 59T C13 C12 SING Y N 13 59T C15 C14 SING N N 14 59T C15 O16 DOUB N N 15 59T C15 N17 SING N N 16 59T C20 N19 DOUB Y N 17 59T C20 N21 SING Y N 18 59T C20 N25 SING N N 19 59T C22 N21 DOUB Y N 20 59T C22 C23 SING Y N 21 59T C24 C14 DOUB N N 22 59T C24 C23 SING N N 23 59T C26 N25 SING N N 24 59T C28 O30 SING N N 25 59T C28 O35 SING N N 26 59T C1 C2 SING N N 27 59T C11 C12 DOUB Y N 28 59T C11 C14 SING N N 29 59T N17 C18 SING N N 30 59T N17 C27 SING N N 31 59T C18 N19 SING Y N 32 59T C18 C23 DOUB Y N 33 59T O30 C31 SING N N 34 59T C31 C32 SING N N 35 59T C32 C34 SING N N 36 59T C32 N36 SING N N 37 59T C34 O35 SING N N 38 59T C27 C28 SING N N 39 59T C5 H1 SING N N 40 59T C6 H2 SING N N 41 59T C7 H3 SING N N 42 59T C13 H4 SING N N 43 59T C22 H5 SING N N 44 59T C24 H6 SING N N 45 59T C26 H7 SING N N 46 59T C26 H8 SING N N 47 59T C26 H9 SING N N 48 59T C28 H10 SING N N 49 59T C1 H11 SING N N 50 59T C1 H12 SING N N 51 59T C1 H13 SING N N 52 59T C9 H14 SING N N 53 59T C12 H15 SING N N 54 59T N25 H16 SING N N 55 59T C27 H17 SING N N 56 59T C27 H18 SING N N 57 59T C31 H19 SING N N 58 59T C31 H20 SING N N 59 59T C32 H21 SING N N 60 59T C34 H22 SING N N 61 59T C34 H23 SING N N 62 59T N36 H24 SING N N 63 59T N36 H25 SING N N 64 # 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 59T SMILES ACDLabs 12.01 "n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N" 59T InChI InChI 1.03 "InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-" 59T InChIKey InChI 1.03 ZBCMHWUFWQFPLV-VVOJOOEHSA-N 59T SMILES_CANONICAL CACTVS 3.385 "CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5" 59T SMILES CACTVS 3.385 "CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5" 59T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC" 59T SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC" # 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 59T "SYSTEMATIC NAME" ACDLabs 12.01 "8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" 59T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 59T "Create component" 2015-08-27 RCSB 59T "Initial release" 2016-01-27 RCSB #