data_6QY
# 
_chem_comp.id                                    6QY 
_chem_comp.name                                  "~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H29 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-26 
_chem_comp.pdbx_modified_date                    2017-12-01 
_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                        343.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6QY 
_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        5K72 
_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 
6QY C1  C1  C 0 1 N N N -43.682 -12.018 -7.202 -4.313 0.520  -0.126 C1  6QY 1  
6QY C2  C2  C 0 1 N N N -45.168 -12.380 -7.212 -3.724 0.598  1.283  C2  6QY 2  
6QY C3  C3  C 0 1 N N N -45.983 -11.280 -6.531 -2.202 0.730  1.193  C3  6QY 3  
6QY C7  C4  C 0 1 Y N N -46.210 -8.902  -3.851 0.616  -1.493 0.257  C7  6QY 4  
6QY C8  C5  C 0 1 Y N N -45.531 -6.748  -4.173 0.823  -3.790 0.195  C8  6QY 5  
6QY C9  C6  C 0 1 Y N N -46.973 -7.117  -2.495 2.757  -2.570 -0.058 C9  6QY 6  
6QY C10 C7  C 0 1 Y N N -47.051 -8.473  -2.775 2.001  -1.389 0.061  C10 6QY 7  
6QY C11 C8  C 0 1 Y N N -47.965 -9.030  -1.797 2.950  -0.283 -0.064 C11 6QY 8  
6QY C12 C9  C 0 1 Y N N -48.344 -7.995  -0.998 4.163  -0.831 -0.242 C12 6QY 9  
6QY C13 C10 C 0 1 N N N -48.329 -10.484 -1.631 2.627  1.188  -0.004 C13 6QY 10 
6QY C14 C11 C 0 1 N N N -48.948 -10.790 -0.251 3.491  1.858  1.069  C14 6QY 11 
6QY C15 C12 C 0 1 N N N -49.378 -12.244 -0.181 3.214  3.364  1.068  C15 6QY 12 
6QY C16 C13 C 0 1 N N N -49.674 -12.388 -2.511 2.670  3.339  -1.268 C16 6QY 13 
6QY C18 C14 C 0 1 N N N -42.414 -12.059 -9.256 -6.363 1.547  0.654  C18 6QY 14 
6QY N   N1  N 0 1 N N N -42.731 -12.822 -8.039 -5.774 0.393  -0.040 N   6QY 15 
6QY C   C15 C 0 1 N N N -43.067 -14.220 -8.349 -6.368 0.221  -1.372 C   6QY 16 
6QY C6  C16 C 0 1 N N N -43.137 -11.688 -5.817 -3.738 -0.698 -0.853 C6  6QY 17 
6QY C5  C17 C 0 1 N N N -43.998 -10.627 -5.143 -2.217 -0.566 -0.943 C5  6QY 18 
6QY C4  C18 C 0 1 N N N -45.466 -11.028 -5.127 -1.627 -0.488 0.466  C4  6QY 19 
6QY N1  N2  N 0 1 N N N -46.305 -10.143 -4.337 -0.170 -0.362 0.380  N1  6QY 20 
6QY N4  N3  N 0 1 Y N N -47.715 -6.853  -1.380 4.061  -2.198 -0.241 N4  6QY 21 
6QY N3  N4  N 0 1 Y N N -46.259 -6.212  -3.190 2.125  -3.740 0.010  N3  6QY 22 
6QY N2  N5  N 0 1 Y N N -45.457 -8.024  -4.551 0.077  -2.708 0.317  N2  6QY 23 
6QY C17 C19 C 0 1 N N N -49.282 -10.944 -2.735 2.925  1.833  -1.361 C17 6QY 24 
6QY O   O1  O 0 1 N N N -50.297 -12.566 -1.230 3.482  3.895  -0.231 O   6QY 25 
6QY H1  H1  H 0 1 N N N -43.673 -11.038 -7.701 -4.059 1.425  -0.678 H1  6QY 26 
6QY H2  H2  H 0 1 N N N -45.508 -12.493 -8.252 -4.133 1.466  1.801  H2  6QY 27 
6QY H3  H3  H 0 1 N N N -45.315 -13.328 -6.673 -3.978 -0.307 1.834  H3  6QY 28 
6QY H4  H4  H 0 1 N N N -45.902 -10.353 -7.118 -1.948 1.635  0.642  H4  6QY 29 
6QY H5  H5  H 0 1 N N N -47.037 -11.590 -6.478 -1.782 0.786  2.197  H5  6QY 30 
6QY H6  H6  H 0 1 N N N -44.922 -6.056  -4.736 0.345  -4.757 0.246  H6  6QY 31 
6QY H7  H7  H 0 1 N N N -49.044 -8.071  -0.179 5.082  -0.277 -0.367 H7  6QY 32 
6QY H8  H8  H 0 1 N N N -47.406 -11.076 -1.718 1.574  1.320  0.241  H8  6QY 33 
6QY H9  H9  H 0 1 N N N -48.202 -10.593 0.533  3.246  1.443  2.046  H9  6QY 34 
6QY H10 H10 H 0 1 N N N -49.824 -10.144 -0.094 4.545  1.681  0.851  H10 6QY 35 
6QY H11 H11 H 0 1 N N N -49.863 -12.428 0.789  2.170  3.542  1.326  H11 6QY 36 
6QY H12 H12 H 0 1 N N N -48.489 -12.885 -0.274 3.857  3.852  1.800  H12 6QY 37 
6QY H13 H13 H 0 1 N N N -50.379 -12.694 -3.298 2.921  3.810  -2.218 H13 6QY 38 
6QY H14 H14 H 0 1 N N N -48.772 -13.016 -2.561 1.619  3.517  -1.041 H14 6QY 39 
6QY H15 H15 H 0 1 N N N -42.169 -11.021 -8.985 -6.122 2.460  0.108  H15 6QY 40 
6QY H16 H16 H 0 1 N N N -41.553 -12.519 -9.763 -7.445 1.428  0.704  H16 6QY 41 
6QY H17 H17 H 0 1 N N N -43.283 -12.066 -9.930 -5.957 1.610  1.663  H17 6QY 42 
6QY H19 H19 H 0 1 N N N -43.297 -14.758 -7.417 -6.188 1.115  -1.969 H19 6QY 43 
6QY H20 H20 H 0 1 N N N -43.943 -14.248 -9.014 -5.915 -0.640 -1.863 H20 6QY 44 
6QY H21 H21 H 0 1 N N N -42.212 -14.701 -8.848 -7.442 0.060  -1.274 H21 6QY 45 
6QY H22 H22 H 0 1 N N N -43.138 -12.599 -5.201 -3.993 -1.603 -0.302 H22 6QY 46 
6QY H23 H23 H 0 1 N N N -42.108 -11.311 -5.913 -4.159 -0.754 -1.857 H23 6QY 47 
6QY H24 H24 H 0 1 N N N -43.653 -10.492 -4.107 -1.807 -1.434 -1.461 H24 6QY 48 
6QY H25 H25 H 0 1 N N N -43.892 -9.679  -5.691 -1.963 0.339  -1.494 H25 6QY 49 
6QY H26 H26 H 0 1 N N N -45.496 -12.006 -4.624 -1.881 -1.393 1.018  H26 6QY 50 
6QY H27 H27 H 0 1 N N N -47.142 -10.097 -4.882 0.243  0.515  0.408  H27 6QY 51 
6QY H28 H28 H 0 1 N N N -47.784 -5.967  -0.921 4.804  -2.811 -0.352 H28 6QY 52 
6QY H29 H29 H 0 1 N N N -48.782 -10.849 -3.710 3.967  1.656  -1.628 H29 6QY 53 
6QY H30 H30 H 0 1 N N N -50.185 -10.315 -2.723 2.275  1.400  -2.121 H30 6QY 54 
# 
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 
6QY C18 N   SING N N 1  
6QY C   N   SING N N 2  
6QY N   C1  SING N N 3  
6QY C2  C1  SING N N 4  
6QY C2  C3  SING N N 5  
6QY C1  C6  SING N N 6  
6QY C3  C4  SING N N 7  
6QY C6  C5  SING N N 8  
6QY C5  C4  SING N N 9  
6QY C4  N1  SING N N 10 
6QY N2  C8  DOUB Y N 11 
6QY N2  C7  SING Y N 12 
6QY N1  C7  SING N N 13 
6QY C8  N3  SING Y N 14 
6QY C7  C10 DOUB Y N 15 
6QY N3  C9  DOUB Y N 16 
6QY C10 C9  SING Y N 17 
6QY C10 C11 SING Y N 18 
6QY C17 C16 SING N N 19 
6QY C17 C13 SING N N 20 
6QY C16 O   SING N N 21 
6QY C9  N4  SING Y N 22 
6QY C11 C13 SING N N 23 
6QY C11 C12 DOUB Y N 24 
6QY C13 C14 SING N N 25 
6QY N4  C12 SING Y N 26 
6QY O   C15 SING N N 27 
6QY C14 C15 SING N N 28 
6QY C1  H1  SING N N 29 
6QY C2  H2  SING N N 30 
6QY C2  H3  SING N N 31 
6QY C3  H4  SING N N 32 
6QY C3  H5  SING N N 33 
6QY C8  H6  SING N N 34 
6QY C12 H7  SING N N 35 
6QY C13 H8  SING N N 36 
6QY C14 H9  SING N N 37 
6QY C14 H10 SING N N 38 
6QY C15 H11 SING N N 39 
6QY C15 H12 SING N N 40 
6QY C16 H13 SING N N 41 
6QY C16 H14 SING N N 42 
6QY C18 H15 SING N N 43 
6QY C18 H16 SING N N 44 
6QY C18 H17 SING N N 45 
6QY C   H19 SING N N 46 
6QY C   H20 SING N N 47 
6QY C   H21 SING N N 48 
6QY C6  H22 SING N N 49 
6QY C6  H23 SING N N 50 
6QY C5  H24 SING N N 51 
6QY C5  H25 SING N N 52 
6QY C4  H26 SING N N 53 
6QY N1  H27 SING N N 54 
6QY N4  H28 SING N N 55 
6QY C17 H29 SING N N 56 
6QY C17 H30 SING N N 57 
# 
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 
6QY InChI            InChI                1.03  "InChI=1S/C19H29N5O/c1-24(2)15-5-3-14(4-6-15)23-19-17-16(13-7-9-25-10-8-13)11-20-18(17)21-12-22-19/h11-15H,3-10H2,1-2H3,(H2,20,21,22,23)/t14-,15-" 
6QY InChIKey         InChI                1.03  JPINYIWLTLYJCV-SHTZXODSSA-N                                                                                                                        
6QY SMILES_CANONICAL CACTVS               3.385 "CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23"                                                                                              
6QY SMILES           CACTVS               3.385 "CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23"                                                                                                 
6QY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCOCC4"                                                                                                       
6QY SMILES           "OpenEye OEToolkits" 2.0.5 "CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCOCC4"                                                                                                       
# 
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 
6QY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6QY "Create component"   2016-05-26 RCSB 
6QY "Other modification" 2016-06-02 RCSB 
6QY "Initial release"    2017-12-06 RCSB 
# 
