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 #