data_0SD # _chem_comp.id 0SD _chem_comp.name "2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-21 _chem_comp.pdbx_modified_date 2013-04-12 _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 487.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SD _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 4EZK _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 0SD N N N 0 1 N N N 15.555 -1.305 20.349 3.641 -0.378 1.229 N XXX 1 0SD C C C 0 1 N N N 15.271 0.593 15.389 8.213 -0.659 -1.192 C XXX 2 0SD O O O 0 1 N N N 16.578 -7.873 23.644 -0.051 5.102 -0.743 O XXX 3 0SD C1 C1 C 0 1 N N N 14.337 -0.213 16.273 6.799 -1.117 -1.554 C1 XXX 4 0SD N1 N1 N 0 1 Y N N 17.856 -3.763 21.335 0.615 0.462 1.441 N1 XXX 5 0SD O1 O1 O 0 1 N N N 13.880 -1.331 15.491 6.207 -0.173 -2.448 O1 XXX 6 0SD C2 C2 C 0 1 N N N 13.121 0.615 16.653 6.866 -2.488 -2.231 C2 XXX 7 0SD N2 N2 N 0 1 Y N N 20.616 -6.182 21.150 -2.651 1.199 0.088 N2 XXX 8 0SD C3 C3 C 0 1 N N N 15.064 -0.776 17.515 5.954 -1.217 -0.283 C3 XXX 9 0SD N3 N3 N 0 1 Y N N 21.264 -4.173 20.085 -2.492 -1.084 0.546 N3 XXX 10 0SD C4 C4 C 0 1 N N N 15.551 0.303 18.473 5.880 0.156 0.391 C4 XXX 11 0SD N4 N4 N 0 1 Y N N 24.071 -8.460 22.402 -5.759 -3.669 -0.222 N4 XXX 12 0SD C5 C5 C 0 1 N N N 16.358 -0.338 19.598 4.984 0.064 1.628 C5 XXX 13 0SD N5 N5 N 0 1 Y N N 25.064 -8.245 21.492 -6.851 -2.974 -0.755 N5 XXX 14 0SD C6 C6 C 0 1 N N N 15.063 -2.347 19.443 3.681 -1.714 0.622 C6 XXX 15 0SD N6 N6 N 0 1 N N N 18.486 -6.419 22.174 -0.897 2.720 0.481 N6 XXX 16 0SD C7 C7 C 0 1 N N N 14.221 -1.758 18.318 4.538 -1.676 -0.645 C7 XXX 17 0SD C8 C8 C 0 1 N N N 16.337 -1.892 21.442 2.716 -0.344 2.369 C8 XXX 18 0SD C9 C9 C 0 1 Y N N 17.633 -2.510 20.976 1.307 -0.564 1.880 C9 XXX 19 0SD C10 C10 C 0 1 Y N N 18.557 -1.761 20.276 0.772 -1.850 1.904 C10 XXX 20 0SD C11 C11 C 0 1 Y N N 19.751 -2.320 19.971 -0.503 -2.068 1.464 C11 XXX 21 0SD C12 C12 C 0 1 Y N N 20.034 -3.643 20.365 -1.238 -0.965 0.995 C12 XXX 22 0SD C13 C13 C 0 1 Y N N 19.052 -4.389 21.065 -0.630 0.314 1.000 C13 XXX 23 0SD C14 C14 C 0 1 Y N N 19.426 -5.699 21.441 -1.419 1.444 0.507 C14 XXX 24 0SD C15 C15 C 0 1 Y N N 21.483 -5.406 20.495 -3.161 -0.032 0.112 C15 XXX 25 0SD C16 C16 C 0 1 Y N N 22.830 -5.902 20.155 -4.544 -0.229 -0.372 C16 XXX 26 0SD C17 C17 C 0 1 Y N N 23.502 -5.362 19.063 -5.288 0.838 -0.838 C17 XXX 27 0SD C18 C18 C 0 1 Y N N 24.774 -5.795 18.741 -6.591 0.666 -1.296 C18 XXX 28 0SD C19 C19 C 0 1 Y N N 25.392 -6.768 19.501 -7.207 -0.542 -1.315 C19 XXX 29 0SD C20 C20 C 0 1 Y N N 24.713 -7.301 20.588 -6.535 -1.696 -0.861 C20 XXX 30 0SD C21 C21 C 0 1 Y N N 23.418 -6.875 20.929 -5.156 -1.560 -0.368 C21 XXX 31 0SD C22 C22 C 0 1 Y N N 23.090 -7.645 22.067 -4.748 -2.819 0.013 C22 XXX 32 0SD C23 C23 C 0 1 N N N 18.793 -7.748 22.700 -1.876 3.678 -0.053 C23 XXX 33 0SD C24 C24 C 0 1 N N N 17.961 -8.000 23.921 -1.279 5.088 -0.009 C24 XXX 34 0SD C25 C25 C 0 1 N N N 16.299 -6.566 23.177 0.925 4.181 -0.249 C25 XXX 35 0SD C26 C26 C 0 1 N N N 17.057 -6.258 21.921 0.350 2.763 -0.296 C26 XXX 36 0SD H2 H2 H 0 1 N N N 15.647 1.462 15.948 8.816 -0.588 -2.098 H2 XXX 37 0SD H3 H3 H 0 1 N N N 16.118 -0.037 15.079 8.166 0.318 -0.710 H3 XXX 38 0SD H4 H4 H 0 1 N N N 14.726 0.938 14.498 8.665 -1.379 -0.510 H4 XXX 39 0SD H5 H5 H 0 1 N N N 13.290 -1.862 16.012 5.307 -0.400 -2.721 H5 XXX 40 0SD H6 H6 H 0 1 N N N 12.455 0.017 17.293 7.318 -3.208 -1.549 H6 XXX 41 0SD H7 H7 H 0 1 N N N 13.445 1.513 17.199 5.858 -2.815 -2.490 H7 XXX 42 0SD H8 H8 H 0 1 N N N 12.582 0.915 15.742 7.468 -2.418 -3.137 H8 XXX 43 0SD H9 H9 H 0 1 N N N 15.949 -1.320 17.154 6.406 -1.935 0.400 H9 XXX 44 0SD H10 H10 H 0 1 N N N 16.186 1.017 17.928 6.881 0.469 0.689 H10 XXX 45 0SD H11 H11 H 0 1 N N N 14.686 0.832 18.899 5.464 0.882 -0.307 H11 XXX 46 0SD H12 H12 H 0 1 N N N 24.084 -9.104 23.167 -5.737 -4.622 -0.046 H12 XXX 47 0SD H13 H13 H 0 1 N N N 17.227 -0.855 19.165 4.918 1.044 2.102 H13 XXX 48 0SD H14 H14 H 0 1 N N N 16.703 0.449 20.284 5.408 -0.652 2.331 H14 XXX 49 0SD H15 H15 H 0 1 N N N 14.448 -3.057 20.015 4.111 -2.422 1.331 H15 XXX 50 0SD H16 H16 H 0 1 N N N 15.923 -2.876 19.006 2.668 -2.027 0.366 H16 XXX 51 0SD H17 H17 H 0 1 N N N 13.354 -1.233 18.745 4.101 -0.978 -1.359 H17 XXX 52 0SD H18 H18 H 0 1 N N N 13.872 -2.567 17.659 4.580 -2.671 -1.086 H18 XXX 53 0SD H19 H19 H 0 1 N N N 16.568 -1.101 22.171 2.981 -1.131 3.076 H19 XXX 54 0SD H20 H20 H 0 1 N N N 15.731 -2.672 21.926 2.782 0.625 2.863 H20 XXX 55 0SD H21 H21 H 0 1 N N N 18.331 -0.748 19.977 1.366 -2.675 2.271 H21 XXX 56 0SD H22 H22 H 0 1 N N N 20.489 -1.751 19.424 -0.933 -3.059 1.475 H22 XXX 57 0SD H23 H23 H 0 1 N N N 23.027 -4.600 18.463 -4.849 1.825 -0.847 H23 XXX 58 0SD H24 H24 H 0 1 N N N 25.287 -5.370 17.891 -7.133 1.530 -1.651 H24 XXX 59 0SD H25 H25 H 0 1 N N N 26.387 -7.109 19.254 -8.220 -0.621 -1.681 H25 XXX 60 0SD H26 H26 H 0 1 N N N 22.152 -7.575 22.597 -3.784 -3.077 0.427 H26 XXX 61 0SD H27 H27 H 0 1 N N N 18.566 -8.507 21.937 -2.117 3.417 -1.084 H27 XXX 62 0SD H28 H28 H 0 1 N N N 19.859 -7.802 22.964 -2.782 3.648 0.552 H28 XXX 63 0SD H29 H29 H 0 1 N N N 18.160 -9.019 24.285 -1.088 5.370 1.026 H29 XXX 64 0SD H30 H30 H 0 1 N N N 18.238 -7.272 24.698 -1.979 5.793 -0.457 H30 XXX 65 0SD H31 H31 H 0 1 N N N 16.584 -5.841 23.953 1.820 4.232 -0.870 H31 XXX 66 0SD H32 H32 H 0 1 N N N 15.221 -6.481 22.974 1.181 4.438 0.779 H32 XXX 67 0SD H33 H33 H 0 1 N N N 16.852 -5.223 21.612 1.070 2.065 0.133 H33 XXX 68 0SD H34 H34 H 0 1 N N N 16.744 -6.948 21.123 0.146 2.487 -1.330 H34 XXX 69 # 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 0SD C C1 SING N N 1 0SD O1 C1 SING N N 2 0SD C1 C2 SING N N 3 0SD C1 C3 SING N N 4 0SD C3 C7 SING N N 5 0SD C3 C4 SING N N 6 0SD C7 C6 SING N N 7 0SD C4 C5 SING N N 8 0SD C18 C17 SING Y N 9 0SD C18 C19 DOUB Y N 10 0SD C17 C16 DOUB Y N 11 0SD C6 N SING N N 12 0SD C19 C20 SING Y N 13 0SD C5 N SING N N 14 0SD C11 C10 DOUB Y N 15 0SD C11 C12 SING Y N 16 0SD N3 C12 DOUB Y N 17 0SD N3 C15 SING Y N 18 0SD C16 C15 SING N N 19 0SD C16 C21 SING Y N 20 0SD C10 C9 SING Y N 21 0SD N C8 SING N N 22 0SD C12 C13 SING Y N 23 0SD C15 N2 DOUB Y N 24 0SD C20 C21 SING Y N 25 0SD C20 N5 DOUB Y N 26 0SD C21 C22 DOUB Y N 27 0SD C9 N1 DOUB Y N 28 0SD C9 C8 SING N N 29 0SD C13 N1 SING Y N 30 0SD C13 C14 DOUB Y N 31 0SD N2 C14 SING Y N 32 0SD C14 N6 SING N N 33 0SD N5 N4 SING Y N 34 0SD C26 N6 SING N N 35 0SD C26 C25 SING N N 36 0SD C22 N4 SING Y N 37 0SD N6 C23 SING N N 38 0SD C23 C24 SING N N 39 0SD C25 O SING N N 40 0SD O C24 SING N N 41 0SD C H2 SING N N 42 0SD C H3 SING N N 43 0SD C H4 SING N N 44 0SD O1 H5 SING N N 45 0SD C2 H6 SING N N 46 0SD C2 H7 SING N N 47 0SD C2 H8 SING N N 48 0SD C3 H9 SING N N 49 0SD C4 H10 SING N N 50 0SD C4 H11 SING N N 51 0SD N4 H12 SING N N 52 0SD C5 H13 SING N N 53 0SD C5 H14 SING N N 54 0SD C6 H15 SING N N 55 0SD C6 H16 SING N N 56 0SD C7 H17 SING N N 57 0SD C7 H18 SING N N 58 0SD C8 H19 SING N N 59 0SD C8 H20 SING N N 60 0SD C10 H21 SING N N 61 0SD C11 H22 SING N N 62 0SD C17 H23 SING N N 63 0SD C18 H24 SING N N 64 0SD C19 H25 SING N N 65 0SD C22 H26 SING N N 66 0SD C23 H27 SING N N 67 0SD C23 H28 SING N N 68 0SD C24 H29 SING N N 69 0SD C24 H30 SING N N 70 0SD C25 H31 SING N N 71 0SD C25 H32 SING N N 72 0SD C26 H33 SING N N 73 0SD C26 H34 SING N N 74 # 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 0SD SMILES ACDLabs 12.01 "n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c6cccc5nncc56" 0SD InChI InChI 1.03 "InChI=1S/C27H33N7O2/c1-27(2,35)18-8-10-33(11-9-18)17-19-6-7-23-24(29-19)26(34-12-14-36-15-13-34)31-25(30-23)20-4-3-5-22-21(20)16-28-32-22/h3-7,16,18,35H,8-15,17H2,1-2H3,(H,28,32)" 0SD InChIKey InChI 1.03 YEOXTSXBPMKEQR-UHFFFAOYSA-N 0SD SMILES_CANONICAL CACTVS 3.370 "CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56" 0SD SMILES CACTVS 3.370 "CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56" 0SD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O" 0SD SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O" # 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 0SD "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol" 0SD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[1-[[2-(2H-indazol-4-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0SD "Create component" 2012-05-21 RCSB 0SD "Initial release" 2013-04-17 RCSB #