data_M8Z # _chem_comp.id M8Z _chem_comp.name "2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-08 _chem_comp.pdbx_modified_date 2019-11-08 _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 446.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M8Z _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 6T29 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M8Z C1 C1 C 0 1 N N N -21.040 -7.984 -2.496 4.820 -0.553 -0.842 C1 M8Z 1 M8Z C2 C2 C 0 1 N N N -21.494 -7.606 -1.067 4.953 -2.017 -1.264 C2 M8Z 2 M8Z C3 C3 C 0 1 N N N -19.634 -7.539 -2.606 5.023 0.315 -2.014 C3 M8Z 3 M8Z C4 C4 C 0 1 Y N N -21.095 -9.509 -2.611 3.444 -0.317 -0.274 C4 M8Z 4 M8Z C5 C5 C 0 1 Y N N -22.239 -10.123 -3.096 3.088 0.943 0.171 C5 M8Z 5 M8Z C6 C6 C 0 1 Y N N -22.321 -11.509 -3.188 1.827 1.164 0.693 C6 M8Z 6 M8Z C8 C7 C 0 1 Y N N -20.097 -11.681 -2.264 1.271 -1.139 0.319 C8 M8Z 7 M8Z C9 C8 C 0 1 Y N N -18.975 -13.653 -1.124 -0.996 -1.940 0.229 C9 M8Z 8 M8Z C10 C9 C 0 1 Y N N -17.802 -14.100 -0.454 -1.936 -2.991 0.308 C10 M8Z 9 M8Z C11 C10 C 0 1 Y N N -17.929 -15.320 0.206 -3.289 -2.680 0.137 C11 M8Z 10 M8Z C12 C11 C 0 1 Y N N -20.019 -15.627 -0.588 -2.724 -0.465 -0.168 C12 M8Z 11 M8Z C13 C12 C 0 1 N N N -22.138 -16.171 -1.715 -2.733 1.272 -1.747 C13 M8Z 12 M8Z C14 C13 C 0 1 N N N -21.834 -17.064 -2.915 -3.076 2.753 -1.922 C14 M8Z 13 M8Z C15 C14 C 0 1 N N N -21.761 -18.548 -2.500 -4.583 2.948 -1.730 C15 M8Z 14 M8Z C16 C15 C 0 1 N N S -20.821 -18.754 -1.317 -4.984 2.436 -0.344 C16 M8Z 15 M8Z C17 C16 C 0 1 N N N -21.158 -17.783 -0.207 -4.585 0.964 -0.215 C17 M8Z 16 M8Z C18 C17 C 0 1 N N N -16.535 -13.325 -0.419 -1.504 -4.375 0.562 C18 M8Z 17 M8Z C19 C18 C 0 1 Y N N -20.021 -10.293 -2.196 2.539 -1.357 -0.205 C19 M8Z 18 M8Z C20 C19 C 0 1 N N N -23.573 -12.182 -3.756 1.443 2.538 1.177 C20 M8Z 19 M8Z C21 C20 C 0 1 N N N -24.517 -11.247 -4.594 1.631 3.549 0.045 C21 M8Z 20 M8Z C22 C21 C 0 1 N N N -24.356 -12.793 -2.579 -0.023 2.533 1.617 C22 M8Z 21 M8Z C23 C22 C 0 1 N N N -23.172 -13.291 -4.645 2.296 2.913 2.317 C23 M8Z 22 M8Z N7 N1 N 0 1 N N N -22.826 -14.164 -5.287 2.954 3.203 3.196 N7 M8Z 23 M8Z C7 C23 C 0 1 Y N N -21.249 -12.288 -2.761 0.919 0.126 0.771 C7 M8Z 24 M8Z N N2 N 0 1 N N N -18.545 -7.223 -2.630 5.180 0.986 -2.918 N M8Z 25 M8Z C C24 C 0 1 N N N -21.853 -7.204 -3.554 5.873 -0.230 0.220 C M8Z 26 M8Z N1 N3 N 0 1 N N N -19.026 -12.394 -1.663 0.352 -2.190 0.391 N1 M8Z 27 M8Z N3 N4 N 0 1 Y N N -20.059 -14.436 -1.213 -1.431 -0.708 -0.008 N3 M8Z 28 M8Z N2 N5 N 0 1 Y N N -19.039 -16.066 0.201 -3.636 -1.426 -0.090 N2 M8Z 29 M8Z O O1 O 0 1 N N N -16.556 -12.117 -0.713 -0.318 -4.644 0.604 O M8Z 30 M8Z N6 N6 N 0 1 N N N -15.426 -13.969 -0.038 -2.421 -5.344 0.748 N6 M8Z 31 M8Z N4 N7 N 0 1 N N N -21.081 -16.429 -0.741 -3.135 0.829 -0.406 N4 M8Z 32 M8Z N5 N8 N 0 1 N N N -20.875 -20.119 -0.792 -4.296 3.222 0.688 N5 M8Z 33 M8Z H1 H1 H 0 1 N N N -20.903 -8.172 -0.332 5.949 -2.188 -1.675 H1 M8Z 34 M8Z H2 H2 H 0 1 N N N -21.342 -6.528 -0.907 4.803 -2.660 -0.397 H2 M8Z 35 M8Z H3 H3 H 0 1 N N N -22.560 -7.848 -0.945 4.203 -2.247 -2.021 H3 M8Z 36 M8Z H4 H4 H 0 1 N N N -23.078 -9.518 -3.407 3.797 1.756 0.112 H4 M8Z 37 M8Z H5 H5 H 0 1 N N N -17.076 -15.687 0.757 -4.039 -3.455 0.189 H5 M8Z 38 M8Z H6 H6 H 0 1 N N N -22.131 -15.113 -2.015 -3.263 0.685 -2.497 H6 M8Z 39 M8Z H7 H7 H 0 1 N N N -23.120 -16.425 -1.289 -1.659 1.131 -1.869 H7 M8Z 40 M8Z H8 H8 H 0 1 N N N -20.869 -16.765 -3.350 -2.536 3.341 -1.181 H8 M8Z 41 M8Z H9 H9 H 0 1 N N N -22.629 -16.940 -3.665 -2.792 3.077 -2.923 H9 M8Z 42 M8Z H10 H10 H 0 1 N N N -22.768 -18.890 -2.220 -4.826 4.008 -1.811 H10 M8Z 43 M8Z H11 H11 H 0 1 N N N -21.397 -19.140 -3.353 -5.123 2.391 -2.495 H11 M8Z 44 M8Z H12 H12 H 0 1 N N N -19.796 -18.545 -1.656 -6.062 2.534 -0.218 H12 M8Z 45 M8Z H13 H13 H 0 1 N N N -22.175 -17.979 0.162 -4.857 0.599 0.775 H13 M8Z 46 M8Z H14 H14 H 0 1 N N N -20.440 -17.898 0.618 -5.107 0.379 -0.973 H14 M8Z 47 M8Z H15 H15 H 0 1 N N N -19.125 -9.822 -1.820 2.816 -2.340 -0.558 H15 M8Z 48 M8Z H16 H16 H 0 1 N N N -24.844 -10.401 -3.971 1.000 3.272 -0.799 H16 M8Z 49 M8Z H17 H17 H 0 1 N N N -23.972 -10.867 -5.471 1.354 4.543 0.395 H17 M8Z 50 M8Z H18 H18 H 0 1 N N N -25.396 -11.818 -4.927 2.675 3.553 -0.269 H18 M8Z 51 M8Z H19 H19 H 0 1 N N N -24.672 -11.993 -1.893 -0.142 1.870 2.475 H19 M8Z 52 M8Z H20 H20 H 0 1 N N N -25.243 -13.319 -2.962 -0.322 3.544 1.895 H20 M8Z 53 M8Z H21 H21 H 0 1 N N N -23.712 -13.504 -2.041 -0.647 2.181 0.796 H21 M8Z 54 M8Z H22 H22 H 0 1 N N N -21.310 -13.365 -2.815 -0.066 0.300 1.179 H22 M8Z 55 M8Z H23 H23 H 0 1 N N N -21.743 -6.124 -3.378 6.868 -0.401 -0.191 H23 M8Z 56 M8Z H24 H24 H 0 1 N N N -21.480 -7.452 -4.559 5.778 0.813 0.521 H24 M8Z 57 M8Z H25 H25 H 0 1 N N N -22.915 -7.482 -3.478 5.723 -0.873 1.087 H25 M8Z 58 M8Z H26 H26 H 0 1 N N N -18.162 -11.892 -1.627 0.662 -3.095 0.553 H26 M8Z 59 M8Z H27 H27 H 0 1 N N N -14.557 -13.477 0.021 -3.367 -5.129 0.715 H27 M8Z 60 M8Z H28 H28 H 0 1 N N N -15.466 -14.942 0.187 -2.137 -6.256 0.916 H28 M8Z 61 M8Z H29 H29 H 0 1 N N N -20.244 -20.205 -0.021 -4.544 2.902 1.612 H29 M8Z 62 M8Z H30 H30 H 0 1 N N N -21.805 -20.322 -0.486 -3.296 3.199 0.554 H30 M8Z 63 # # 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 M8Z N7 C23 TRIP N N 1 M8Z C23 C20 SING N N 2 M8Z C21 C20 SING N N 3 M8Z C20 C6 SING N N 4 M8Z C20 C22 SING N N 5 M8Z C C1 SING N N 6 M8Z C6 C5 DOUB Y N 7 M8Z C6 C7 SING Y N 8 M8Z C5 C4 SING Y N 9 M8Z C14 C15 SING N N 10 M8Z C14 C13 SING N N 11 M8Z C7 C8 DOUB Y N 12 M8Z N C3 TRIP N N 13 M8Z C4 C1 SING N N 14 M8Z C4 C19 DOUB Y N 15 M8Z C3 C1 SING N N 16 M8Z C15 C16 SING N N 17 M8Z C1 C2 SING N N 18 M8Z C8 C19 SING Y N 19 M8Z C8 N1 SING N N 20 M8Z C13 N4 SING N N 21 M8Z N1 C9 SING N N 22 M8Z C16 N5 SING N N 23 M8Z C16 C17 SING N N 24 M8Z N3 C9 DOUB Y N 25 M8Z N3 C12 SING Y N 26 M8Z C9 C10 SING Y N 27 M8Z N4 C12 SING N N 28 M8Z N4 C17 SING N N 29 M8Z O C18 DOUB N N 30 M8Z C12 N2 DOUB Y N 31 M8Z C10 C18 SING N N 32 M8Z C10 C11 DOUB Y N 33 M8Z C18 N6 SING N N 34 M8Z N2 C11 SING Y N 35 M8Z C2 H1 SING N N 36 M8Z C2 H2 SING N N 37 M8Z C2 H3 SING N N 38 M8Z C5 H4 SING N N 39 M8Z C11 H5 SING N N 40 M8Z C13 H6 SING N N 41 M8Z C13 H7 SING N N 42 M8Z C14 H8 SING N N 43 M8Z C14 H9 SING N N 44 M8Z C15 H10 SING N N 45 M8Z C15 H11 SING N N 46 M8Z C16 H12 SING N N 47 M8Z C17 H13 SING N N 48 M8Z C17 H14 SING N N 49 M8Z C19 H15 SING N N 50 M8Z C21 H16 SING N N 51 M8Z C21 H17 SING N N 52 M8Z C21 H18 SING N N 53 M8Z C22 H19 SING N N 54 M8Z C22 H20 SING N N 55 M8Z C22 H21 SING N N 56 M8Z C7 H22 SING N N 57 M8Z C H23 SING N N 58 M8Z C H24 SING N N 59 M8Z C H25 SING N N 60 M8Z N1 H26 SING N N 61 M8Z N6 H27 SING N N 62 M8Z N6 H28 SING N N 63 M8Z N5 H29 SING N N 64 M8Z N5 H30 SING N N 65 # # 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 M8Z InChI InChI 1.03 "InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1" M8Z InChIKey InChI 1.03 RJTDRNOTQRMDCY-KRWDZBQOSA-N M8Z SMILES_CANONICAL CACTVS 3.385 "CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(c1)C(C)(C)C#N" M8Z SMILES CACTVS 3.385 "CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N" M8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(C)(C)C#N" M8Z SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(C)(C)C#N" # _pdbx_chem_comp_identifier.comp_id M8Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M8Z "Create component" 2019-10-08 PDBE M8Z "Initial release" 2019-11-13 RCSB ##