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 
# 
