data_L64 # _chem_comp.id L64 _chem_comp.name "1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H32 N10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 604.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L64 _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 3IBE _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 L64 C1 C1 C 0 1 Y N N 43.479 24.853 33.532 -8.359 -3.474 1.999 C1 L64 1 L64 N1 N1 N 0 1 Y N N 45.433 23.730 32.589 -10.138 -2.368 0.925 N1 L64 2 L64 O1 O1 O 0 1 N N N 44.473 21.870 36.608 -7.598 -1.904 -2.346 O1 L64 3 L64 C2 C2 C 0 1 Y N N 43.316 23.858 34.495 -7.502 -3.126 0.970 C2 L64 4 L64 N2 N2 N 0 1 N N N 43.678 20.538 34.852 -5.845 -1.693 -1.000 N2 L64 5 L64 O2 O2 O 0 1 N N N 37.239 13.209 34.432 6.446 -1.193 -0.314 O2 L64 6 L64 C3 C3 C 0 1 Y N N 44.226 22.812 34.486 -8.015 -2.376 -0.095 C3 L64 7 L64 N3 N3 N 0 1 Y N N 45.190 17.248 32.850 -2.872 1.168 -0.251 N3 L64 8 L64 O3 O3 O 0 1 N N N 47.919 11.966 28.735 1.464 6.956 -0.070 O3 L64 9 L64 C4 C4 C 0 1 Y N N 45.247 22.780 33.539 -9.361 -2.012 -0.077 C4 L64 10 L64 N4 N4 N 0 1 Y N N 46.475 17.490 32.512 -3.472 2.432 -0.200 N4 L64 11 L64 C5 C5 C 0 1 Y N N 44.533 24.744 32.617 -9.682 -3.074 1.943 C5 L64 12 L64 N5 N5 N 0 1 Y N N 44.259 13.604 31.538 0.979 2.246 0.411 N5 L64 13 L64 C6 C6 C 0 1 N N N 44.141 21.707 35.432 -7.143 -1.977 -1.221 C6 L64 14 L64 N6 N6 N 0 1 Y N N 43.499 15.569 32.680 -0.495 0.492 0.013 N6 L64 15 L64 C7 C7 C 0 1 N N N 43.565 19.308 35.616 -5.305 -1.672 0.366 C7 L64 16 L64 N7 N7 N 0 1 N N N 38.294 11.836 32.905 5.018 -2.714 0.449 N7 L64 17 L64 C8 C8 C 0 1 N N N 44.608 18.349 35.049 -4.609 -0.328 0.601 C8 L64 18 L64 N8 N8 N 0 1 N N N 36.168 11.423 33.407 7.300 -3.165 0.247 N8 L64 19 L64 C9 C9 C 0 1 N N N 44.353 18.195 33.554 -3.562 -0.102 -0.491 C9 L64 20 L64 N9 N9 N 0 1 Y N N 32.177 11.768 34.670 11.143 -1.866 -0.527 N9 L64 21 L64 C10 C10 C 0 1 N N N 44.358 19.525 32.803 -4.249 -0.058 -1.858 C10 L64 22 L64 N10 N10 N 0 1 N N N 46.363 13.250 30.644 0.278 4.488 0.553 N10 L64 23 L64 C11 C11 C 0 1 N N N 43.309 20.395 33.451 -4.940 -1.405 -2.121 C11 L64 24 L64 C12 C12 C 0 1 Y N N 44.734 16.031 32.462 -1.533 1.323 -0.045 C12 L64 25 L64 C13 C13 C 0 1 Y N N 45.775 15.397 31.820 -1.311 2.703 0.136 C13 L64 26 L64 C14 C14 C 0 1 Y N N 46.821 16.355 31.887 -2.566 3.339 0.031 C14 L64 27 L64 C15 C15 C 0 1 Y N N 45.504 14.095 31.327 0.006 3.146 0.370 C15 L64 28 L64 C16 C16 C 0 1 Y N N 43.336 14.339 32.181 0.726 0.952 0.236 C16 L64 29 L64 C17 C17 C 0 1 Y N N 42.033 13.696 32.376 1.852 -0.010 0.292 C17 L64 30 L64 C18 C18 C 0 1 Y N N 40.984 14.328 33.048 1.616 -1.373 0.111 C18 L64 31 L64 C19 C19 C 0 1 Y N N 39.758 13.681 33.216 2.665 -2.265 0.164 C19 L64 32 L64 C20 C20 C 0 1 Y N N 39.564 12.395 32.721 3.957 -1.808 0.396 C20 L64 33 L64 C21 C21 C 0 1 Y N N 40.600 11.764 32.047 4.194 -0.450 0.577 C21 L64 34 L64 C22 C22 C 0 1 Y N N 41.814 12.408 31.882 3.150 0.447 0.519 C22 L64 35 L64 C23 C23 C 0 1 N N N 37.233 12.270 33.666 6.261 -2.317 0.112 C23 L64 36 L64 C24 C24 C 0 1 Y N N 34.822 11.475 33.822 8.598 -2.726 -0.014 C24 L64 37 L64 C25 C25 C 0 1 Y N N 34.361 12.696 34.305 9.691 -3.297 0.636 C25 L64 38 L64 C26 C26 C 0 1 Y N N 33.047 12.792 34.715 10.958 -2.835 0.350 C26 L64 39 L64 C27 C27 C 0 1 Y N N 32.643 10.599 34.192 10.134 -1.299 -1.163 C27 L64 40 L64 C28 C28 C 0 1 Y N N 33.940 10.405 33.759 8.836 -1.705 -0.933 C28 L64 41 L64 C29 C29 C 0 1 N N N 47.822 13.414 30.675 1.713 4.709 0.780 C29 L64 42 L64 C30 C30 C 0 1 N N N 48.355 13.230 29.251 1.961 6.198 1.036 C30 L64 43 L64 C31 C31 C 0 1 N N N 46.493 11.937 28.630 0.069 6.765 -0.319 C31 L64 44 L64 C32 C32 C 0 1 N N N 45.832 12.051 30.002 -0.198 5.282 -0.589 C32 L64 45 L64 H1 H1 H 0 1 N N N 42.803 25.694 33.493 -8.000 -4.056 2.835 H1 L64 46 L64 H2 H2 H 0 1 N N N 42.515 23.900 35.218 -6.465 -3.425 0.989 H2 L64 47 L64 H4 H4 H 0 1 N N N 45.933 21.947 33.563 -9.771 -1.434 -0.892 H4 L64 48 L64 H5 H5 H 0 1 N N N 44.637 25.525 31.879 -10.354 -3.344 2.744 H5 L64 49 L64 H7 H7 H 0 1 N N N 43.756 19.498 36.682 -6.118 -1.793 1.082 H7 L64 50 L64 H7A H7A H 0 1 N N N 42.556 18.883 35.514 -4.585 -2.482 0.488 H7A L64 51 L64 HN7 HN7 H 0 1 N N N 38.132 10.986 32.404 4.861 -3.630 0.728 HN7 L64 52 L64 H8 H8 H 0 1 N N N 45.617 18.753 35.217 -5.347 0.474 0.570 H8 L64 53 L64 H8A H8A H 0 1 N N N 44.525 17.371 35.545 -4.122 -0.336 1.576 H8A L64 54 L64 HN8 HN8 H 0 1 N N N 36.393 10.641 32.826 7.145 -4.081 0.526 HN8 L64 55 L64 H9 H9 H 0 1 N N N 43.340 17.766 33.551 -2.839 -0.918 -0.475 H9 L64 56 L64 H10 H10 H 0 1 N N N 45.347 20.001 32.873 -4.991 0.741 -1.867 H10 L64 57 L64 H10A H10A H 0 0 N N N 44.121 19.366 31.741 -3.506 0.126 -2.634 H10A L64 58 L64 H11 H11 H 0 1 N N N 42.318 19.926 33.364 -4.191 -2.193 -2.199 H11 L64 59 L64 H11A H11A H 0 0 N N N 43.276 21.380 32.963 -5.512 -1.349 -3.047 H11A L64 60 L64 H14 H14 H 0 1 N N N 47.804 16.185 31.473 -2.745 4.400 0.121 H14 L64 61 L64 H18 H18 H 0 1 N N N 41.122 15.325 33.441 0.612 -1.729 -0.069 H18 L64 62 L64 H19 H19 H 0 1 N N N 38.954 14.183 33.734 2.483 -3.320 0.024 H19 L64 63 L64 H21 H21 H 0 1 N N N 40.459 10.769 31.651 5.199 -0.097 0.758 H21 L64 64 L64 H22 H22 H 0 1 N N N 42.612 11.902 31.358 3.336 1.502 0.654 H22 L64 65 L64 H25 H25 H 0 1 N N N 35.018 13.551 34.358 9.547 -4.091 1.355 H25 L64 66 L64 H26 H26 H 0 1 N N N 32.698 13.742 35.093 11.811 -3.271 0.849 H26 L64 67 L64 H27 H27 H 0 1 N N N 31.962 9.762 34.144 10.328 -0.509 -1.873 H27 L64 68 L64 H28 H28 H 0 1 N N N 34.260 9.445 33.381 8.016 -1.237 -1.457 H28 L64 69 L64 H29 H29 H 0 1 N N N 48.078 14.418 31.044 2.038 4.132 1.646 H29 L64 70 L64 H29A H29A H 0 0 N N N 48.269 12.662 31.342 2.273 4.393 -0.100 H29A L64 71 L64 H30 H30 H 0 1 N N N 49.454 13.260 29.265 3.030 6.375 1.149 H30 L64 72 L64 H30A H30A H 0 0 N N N 47.973 14.038 28.610 1.443 6.501 1.947 H30A L64 73 L64 H31 H31 H 0 1 N N N 46.165 12.782 28.006 -0.503 7.085 0.552 H31 L64 74 L64 H31A H31A H 0 0 N N N 46.190 10.986 28.167 -0.229 7.353 -1.188 H31A L64 75 L64 H32 H32 H 0 1 N N N 46.062 11.163 30.609 0.332 4.975 -1.491 H32 L64 76 L64 H32A H32A H 0 0 N N N 44.741 12.132 29.892 -1.268 5.123 -0.723 H32A L64 77 # 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 L64 C1 C2 DOUB Y N 1 L64 C1 C5 SING Y N 2 L64 N1 C4 SING Y N 3 L64 N1 C5 DOUB Y N 4 L64 O1 C6 DOUB N N 5 L64 C2 C3 SING Y N 6 L64 N2 C6 SING N N 7 L64 N2 C7 SING N N 8 L64 N2 C11 SING N N 9 L64 O2 C23 DOUB N N 10 L64 C3 C4 DOUB Y N 11 L64 C3 C6 SING N N 12 L64 N3 N4 SING Y N 13 L64 N3 C9 SING N N 14 L64 N3 C12 SING Y N 15 L64 O3 C30 SING N N 16 L64 O3 C31 SING N N 17 L64 N4 C14 DOUB Y N 18 L64 N5 C15 DOUB Y N 19 L64 N5 C16 SING Y N 20 L64 N6 C12 SING Y N 21 L64 N6 C16 DOUB Y N 22 L64 C7 C8 SING N N 23 L64 N7 C20 SING N N 24 L64 N7 C23 SING N N 25 L64 C8 C9 SING N N 26 L64 N8 C23 SING N N 27 L64 N8 C24 SING N N 28 L64 C9 C10 SING N N 29 L64 N9 C26 DOUB Y N 30 L64 N9 C27 SING Y N 31 L64 C10 C11 SING N N 32 L64 N10 C15 SING N N 33 L64 N10 C29 SING N N 34 L64 N10 C32 SING N N 35 L64 C12 C13 DOUB Y N 36 L64 C13 C14 SING Y N 37 L64 C13 C15 SING Y N 38 L64 C16 C17 SING Y N 39 L64 C17 C18 DOUB Y N 40 L64 C17 C22 SING Y N 41 L64 C18 C19 SING Y N 42 L64 C19 C20 DOUB Y N 43 L64 C20 C21 SING Y N 44 L64 C21 C22 DOUB Y N 45 L64 C24 C25 DOUB Y N 46 L64 C24 C28 SING Y N 47 L64 C25 C26 SING Y N 48 L64 C27 C28 DOUB Y N 49 L64 C29 C30 SING N N 50 L64 C31 C32 SING N N 51 L64 C1 H1 SING N N 52 L64 C2 H2 SING N N 53 L64 C4 H4 SING N N 54 L64 C5 H5 SING N N 55 L64 C7 H7 SING N N 56 L64 C7 H7A SING N N 57 L64 N7 HN7 SING N N 58 L64 C8 H8 SING N N 59 L64 C8 H8A SING N N 60 L64 N8 HN8 SING N N 61 L64 C9 H9 SING N N 62 L64 C10 H10 SING N N 63 L64 C10 H10A SING N N 64 L64 C11 H11 SING N N 65 L64 C11 H11A SING N N 66 L64 C14 H14 SING N N 67 L64 C18 H18 SING N N 68 L64 C19 H19 SING N N 69 L64 C21 H21 SING N N 70 L64 C22 H22 SING N N 71 L64 C25 H25 SING N N 72 L64 C26 H26 SING N N 73 L64 C27 H27 SING N N 74 L64 C28 H28 SING N N 75 L64 C29 H29 SING N N 76 L64 C29 H29A SING N N 77 L64 C30 H30 SING N N 78 L64 C30 H30A SING N N 79 L64 C31 H31 SING N N 80 L64 C31 H31A SING N N 81 L64 C32 H32 SING N N 82 L64 C32 H32A SING N N 83 # 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 L64 SMILES ACDLabs 11.02 "O=C(c1cccnc1)N7CCC(n3ncc2c(nc(nc23)c5ccc(NC(=O)Nc4ccncc4)cc5)N6CCOCC6)CC7" L64 SMILES_CANONICAL CACTVS 3.352 "O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3" L64 SMILES CACTVS 3.352 "O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3" L64 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7" L64 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7" L64 InChI InChI 1.03 "InChI=1S/C32H32N10O3/c43-31(23-2-1-11-34-20-23)41-14-9-26(10-15-41)42-30-27(21-35-42)29(40-16-18-45-19-17-40)38-28(39-30)22-3-5-24(6-4-22)36-32(44)37-25-7-12-33-13-8-25/h1-8,11-13,20-21,26H,9-10,14-19H2,(H2,33,36,37,44)" L64 InChIKey InChI 1.03 HLHOHTNONYACFD-UHFFFAOYSA-N # 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 L64 "SYSTEMATIC NAME" ACDLabs 11.02 "1-(4-{4-(morpholin-4-yl)-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea" L64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[4-[4-morpholin-4-yl-1-(1-pyridin-3-ylcarbonylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-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 L64 "Create component" 2009-07-17 RCSB L64 "Modify aromatic_flag" 2011-06-04 RCSB L64 "Modify descriptor" 2011-06-04 RCSB #