data_OOU
# 
_chem_comp.id                                    OOU 
_chem_comp.name                                  "(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H38 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-07 
_chem_comp.pdbx_modified_date                    2017-09-29 
_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                        526.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OOU 
_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        5H0G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
OOU N01 N1  N 0 1 Y N N 5.338  -5.338 -2.552 2.000  -5.429 0.219  N01 OOU 1  
OOU C01 C1  C 0 1 Y N N 6.298  -4.832 -1.689 0.695  -5.571 0.364  C01 OOU 2  
OOU N02 N2  N 0 1 Y N N 6.178  -3.761 -0.873 -0.133 -4.549 0.390  N02 OOU 3  
OOU C02 C2  C 0 1 Y N N 4.940  -3.171 -0.974 0.322  -3.302 0.269  C02 OOU 4  
OOU C03 C3  C 0 1 Y N N 3.838  -3.577 -1.805 1.704  -3.104 0.112  C03 OOU 5  
OOU C04 C4  C 0 1 Y N N 4.133  -4.707 -2.592 2.547  -4.223 0.090  C04 OOU 6  
OOU N03 N3  N 0 1 Y N N 4.554  -2.058 -0.267 -0.272 -2.069 0.258  N03 OOU 7  
OOU C05 C5  C 0 1 Y N N 3.229  -1.766 -0.641 0.672  -1.089 0.101  C05 OOU 8  
OOU C06 C6  C 0 1 Y N N 2.762  -2.634 -1.586 1.901  -1.653 0.005  C06 OOU 9  
OOU C07 C7  C 0 1 Y N N 1.419  -2.552 -2.077 3.191  -0.943 -0.172 C07 OOU 10 
OOU C08 C8  C 0 1 N N N 5.392  -1.353 0.716  -1.711 -1.831 0.394  C08 OOU 11 
OOU N04 N4  N 0 1 N N N 3.136  -5.196 -3.488 3.915  -4.078 -0.062 N04 OOU 12 
OOU C09 C9  C 0 1 N N N 5.583  0.074  0.222  -1.970 -0.964 1.628  C09 OOU 13 
OOU C10 C10 C 0 1 N N N 6.347  0.929  1.268  -3.473 -0.716 1.770  C10 OOU 14 
OOU C11 C11 C 0 1 N N N 5.607  0.932  2.638  -3.991 0.004  0.523  C11 OOU 15 
OOU C12 C12 C 0 1 N N N 5.440  -0.512 3.101  -3.732 -0.862 -0.711 C12 OOU 16 
OOU C13 C13 C 0 1 N N N 4.692  -1.347 2.061  -2.229 -1.111 -0.853 C13 OOU 17 
OOU N05 N5  N 0 1 N N N 6.412  1.701  3.617  -5.434 0.243  0.660  N05 OOU 18 
OOU C14 C14 C 0 1 N N S 6.747  3.085  3.265  -5.842 1.442  -0.083 C14 OOU 19 
OOU C15 C15 C 0 1 Y N N 0.786  -1.427 -2.594 4.270  -1.237 0.659  C15 OOU 20 
OOU C16 C16 C 0 1 Y N N -0.542 -1.460 -3.030 5.470  -0.580 0.488  C16 OOU 21 
OOU C17 C17 C 0 1 Y N N -1.301 -2.629 -2.932 5.604  0.375  -0.511 C17 OOU 22 
OOU C18 C18 C 0 1 Y N N -0.691 -3.762 -2.394 4.530  0.671  -1.340 C18 OOU 23 
OOU C19 C19 C 0 1 Y N N 0.631  -3.709 -1.973 3.328  0.017  -1.174 C19 OOU 24 
OOU O01 O1  O 0 1 N N N -2.630 -2.676 -3.316 6.787  1.022  -0.677 O01 OOU 25 
OOU C20 C20 C 0 1 Y N N -3.104 -2.197 -4.503 6.841  2.344  -0.368 C20 OOU 26 
OOU C21 C21 C 0 1 Y N N -2.332 -2.287 -5.676 8.004  3.065  -0.598 C21 OOU 27 
OOU C22 C22 C 0 1 Y N N -2.834 -1.812 -6.871 8.056  4.409  -0.283 C22 OOU 28 
OOU C23 C23 C 0 1 Y N N -4.107 -1.254 -6.917 6.950  5.036  0.262  C23 OOU 29 
OOU C24 C24 C 0 1 Y N N -4.878 -1.183 -5.766 5.790  4.319  0.492  C24 OOU 30 
OOU C25 C25 C 0 1 Y N N -4.391 -1.641 -4.548 5.731  2.977  0.174  C25 OOU 31 
OOU C26 C26 C 0 1 N N N 7.399  3.659  4.525  -5.536 2.669  0.736  C26 OOU 32 
OOU O02 O2  O 0 1 N N N 6.856  3.550  5.627  -5.027 2.556  1.831  O02 OOU 33 
OOU N06 N6  N 0 1 N N N 8.623  4.290  4.402  -5.826 3.893  0.251  N06 OOU 34 
OOU C27 C27 C 0 1 N N N 5.524  3.981  2.856  -7.345 1.380  -0.367 C27 OOU 35 
OOU C28 C28 C 0 1 N N N 5.968  5.377  2.361  -7.636 0.220  -1.321 C28 OOU 36 
OOU C29 C29 C 0 1 N N N 6.744  5.279  1.034  -9.149 0.056  -1.476 C29 OOU 37 
OOU C30 C30 C 0 1 N N N 4.751  6.295  2.170  -7.012 0.514  -2.687 C30 OOU 38 
OOU C31 C31 C 0 1 N N N 9.270  4.840  5.590  -5.528 5.086  1.048  C31 OOU 39 
OOU H1  H1  H 0 1 N N N 7.245  -5.350 -1.666 0.290  -6.567 0.465  H1  OOU 40 
OOU H2  H2  H 0 1 N N N 2.650  -0.952 -0.230 0.468  -0.030 0.059  H2  OOU 41 
OOU H3  H3  H 0 1 N N N 6.371  -1.847 0.809  -2.228 -2.784 0.504  H3  OOU 42 
OOU H4  H4  H 0 1 N N N 3.495  -5.984 -3.988 4.487  -4.861 -0.076 H4  OOU 43 
OOU H5  H5  H 0 1 N N N 2.327  -5.471 -2.968 4.301  -3.194 -0.155 H5  OOU 44 
OOU H6  H6  H 0 1 N N N 6.157  0.056  -0.716 -1.601 -1.477 2.516  H6  OOU 45 
OOU H7  H7  H 0 1 N N N 4.597  0.526  0.039  -1.453 -0.011 1.518  H7  OOU 46 
OOU H8  H8  H 0 1 N N N 7.356  0.512  1.405  -3.990 -1.669 1.880  H8  OOU 47 
OOU H9  H9  H 0 1 N N N 6.425  1.963  0.899  -3.658 -0.098 2.649  H9  OOU 48 
OOU H10 H10 H 0 1 N N N 4.617  1.396  2.513  -3.474 0.957  0.413  H10 OOU 49 
OOU H11 H11 H 0 1 N N N 4.873  -0.523 4.044  -4.249 -1.816 -0.600 H11 OOU 50 
OOU H12 H12 H 0 1 N N N 6.434  -0.952 3.266  -4.101 -0.349 -1.599 H12 OOU 51 
OOU H13 H13 H 0 1 N N N 3.682  -0.930 1.932  -1.712 -0.157 -0.963 H13 OOU 52 
OOU H14 H14 H 0 1 N N N 4.618  -2.382 2.426  -2.044 -1.728 -1.732 H14 OOU 53 
OOU H15 H15 H 0 1 N N N 5.901  1.724  4.476  -5.964 -0.564 0.364  H15 OOU 54 
OOU H17 H17 H 0 1 N N N 7.479  3.096  2.444  -5.297 1.489  -1.026 H17 OOU 55 
OOU H18 H18 H 0 1 N N N 1.337  -0.500 -2.661 4.167  -1.980 1.437  H18 OOU 56 
OOU H19 H19 H 0 1 N N N -0.987 -0.569 -3.448 6.307  -0.807 1.132  H19 OOU 57 
OOU H20 H20 H 0 1 N N N -1.248 -4.683 -2.305 4.637  1.415  -2.116 H20 OOU 58 
OOU H21 H21 H 0 1 N N N 1.073  -4.597 -1.547 2.495  0.244  -1.823 H21 OOU 59 
OOU H22 H22 H 0 1 N N N -1.347 -2.728 -5.641 8.868  2.576  -1.023 H22 OOU 60 
OOU H23 H23 H 0 1 N N N -2.238 -1.874 -7.770 8.961  4.971  -0.462 H23 OOU 61 
OOU H24 H24 H 0 1 N N N -4.496 -0.875 -7.851 6.993  6.087  0.507  H24 OOU 62 
OOU H25 H25 H 0 1 N N N -5.873 -0.765 -5.817 4.928  4.811  0.918  H25 OOU 63 
OOU H26 H26 H 0 1 N N N -4.992 -1.570 -3.653 4.825  2.418  0.354  H26 OOU 64 
OOU H27 H27 H 0 1 N N N 9.062  4.369  3.507  -6.233 3.984  -0.625 H27 OOU 65 
OOU H28 H28 H 0 1 N N N 4.868  4.106  3.730  -7.885 1.227  0.568  H28 OOU 66 
OOU H29 H29 H 0 1 N N N 4.969  3.478  2.050  -7.667 2.316  -0.823 H29 OOU 67 
OOU H30 H30 H 0 1 N N N 6.628  5.822  3.120  -7.211 -0.698 -0.917 H30 OOU 68 
OOU H31 H31 H 0 1 N N N 7.617  4.622  1.166  -9.575 0.974  -1.880 H31 OOU 69 
OOU H32 H32 H 0 1 N N N 6.087  4.864  0.255  -9.357 -0.771 -2.155 H32 OOU 70 
OOU H33 H33 H 0 1 N N N 7.082  6.281  0.732  -9.594 -0.153 -0.503 H33 OOU 71 
OOU H34 H34 H 0 1 N N N 4.194  6.368  3.116  -5.935 0.631  -2.576 H34 OOU 72 
OOU H35 H35 H 0 1 N N N 5.091  7.296  1.867  -7.220 -0.312 -3.366 H35 OOU 73 
OOU H36 H36 H 0 1 N N N 4.097  5.879  1.390  -7.438 1.432  -3.091 H36 OOU 74 
OOU H37 H37 H 0 1 N N N 10.227 5.301  5.306  -6.074 5.039  1.990  H37 OOU 75 
OOU H38 H38 H 0 1 N N N 8.617  5.600  6.044  -4.458 5.130  1.250  H38 OOU 76 
OOU H39 H39 H 0 1 N N N 9.452  4.033  6.315  -5.831 5.976  0.496  H39 OOU 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 
OOU C23 C22 DOUB Y N 1  
OOU C23 C24 SING Y N 2  
OOU C22 C21 SING Y N 3  
OOU C24 C25 DOUB Y N 4  
OOU C21 C20 DOUB Y N 5  
OOU C25 C20 SING Y N 6  
OOU C20 O01 SING N N 7  
OOU N04 C04 SING N N 8  
OOU O01 C17 SING N N 9  
OOU C16 C17 DOUB Y N 10 
OOU C16 C15 SING Y N 11 
OOU C17 C18 SING Y N 12 
OOU C15 C07 DOUB Y N 13 
OOU C04 N01 DOUB Y N 14 
OOU C04 C03 SING Y N 15 
OOU N01 C01 SING Y N 16 
OOU C18 C19 DOUB Y N 17 
OOU C07 C19 SING Y N 18 
OOU C07 C06 SING N N 19 
OOU C03 C06 SING Y N 20 
OOU C03 C02 DOUB Y N 21 
OOU C01 N02 DOUB Y N 22 
OOU C06 C05 DOUB Y N 23 
OOU C02 N02 SING Y N 24 
OOU C02 N03 SING Y N 25 
OOU C05 N03 SING Y N 26 
OOU N03 C08 SING N N 27 
OOU C09 C08 SING N N 28 
OOU C09 C10 SING N N 29 
OOU C08 C13 SING N N 30 
OOU C29 C28 SING N N 31 
OOU C10 C11 SING N N 32 
OOU C13 C12 SING N N 33 
OOU C30 C28 SING N N 34 
OOU C28 C27 SING N N 35 
OOU C11 C12 SING N N 36 
OOU C11 N05 SING N N 37 
OOU C27 C14 SING N N 38 
OOU C14 N05 SING N N 39 
OOU C14 C26 SING N N 40 
OOU N06 C26 SING N N 41 
OOU N06 C31 SING N N 42 
OOU C26 O02 DOUB N N 43 
OOU C01 H1  SING N N 44 
OOU C05 H2  SING N N 45 
OOU C08 H3  SING N N 46 
OOU N04 H4  SING N N 47 
OOU N04 H5  SING N N 48 
OOU C09 H6  SING N N 49 
OOU C09 H7  SING N N 50 
OOU C10 H8  SING N N 51 
OOU C10 H9  SING N N 52 
OOU C11 H10 SING N N 53 
OOU C12 H11 SING N N 54 
OOU C12 H12 SING N N 55 
OOU C13 H13 SING N N 56 
OOU C13 H14 SING N N 57 
OOU N05 H15 SING N N 58 
OOU C14 H17 SING N N 59 
OOU C15 H18 SING N N 60 
OOU C16 H19 SING N N 61 
OOU C18 H20 SING N N 62 
OOU C19 H21 SING N N 63 
OOU C21 H22 SING N N 64 
OOU C22 H23 SING N N 65 
OOU C23 H24 SING N N 66 
OOU C24 H25 SING N N 67 
OOU C25 H26 SING N N 68 
OOU N06 H27 SING N N 69 
OOU C27 H28 SING N N 70 
OOU C27 H29 SING N N 71 
OOU C28 H30 SING N N 72 
OOU C29 H31 SING N N 73 
OOU C29 H32 SING N N 74 
OOU C29 H33 SING N N 75 
OOU C30 H34 SING N N 76 
OOU C30 H35 SING N N 77 
OOU C30 H36 SING N N 78 
OOU C31 H37 SING N N 79 
OOU C31 H38 SING N N 80 
OOU C31 H39 SING N N 81 
# 
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 
OOU InChI            InChI                1.03  
"InChI=1S/C31H38N6O2/c1-20(2)17-27(31(38)33-3)36-22-11-13-23(14-12-22)37-18-26(28-29(32)34-19-35-30(28)37)21-9-15-25(16-10-21)39-24-7-5-4-6-8-24/h4-10,15-16,18-20,22-23,27,36H,11-14,17H2,1-3H3,(H,33,38)(H2,32,34,35)/t22-,23-,27-/m0/s1" 
OOU InChIKey         InChI                1.03  QWSTVNCCNITNGB-WCYRKSIYSA-N 
OOU SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25" 
OOU SMILES           CACTVS               3.385 "CNC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25" 
OOU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NC)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5" 
OOU SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5" 
# 
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 
OOU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OOU "Create component" 2016-10-07 PDBJ 
OOU "Initial release"  2017-10-04 RCSB 
# 
