data_4ZH # _chem_comp.id 4ZH _chem_comp.name "2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-01 _chem_comp.pdbx_modified_date 2015-10-23 _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 418.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZH _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 5CAP _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 4ZH C4 C1 C 0 1 Y N N -54.269 1.393 -21.015 3.545 1.466 0.229 C4 4ZH 1 4ZH C5 C2 C 0 1 Y N N -55.237 2.387 -21.228 2.170 1.273 0.344 C5 4ZH 2 4ZH C11 C3 C 0 1 N N N -52.258 -1.276 -22.491 6.874 0.031 -0.243 C11 4ZH 3 4ZH C7 C4 C 0 1 Y N N -55.483 1.798 -23.480 2.412 -1.018 0.105 C7 4ZH 4 4ZH C8 C5 C 0 1 Y N N -54.494 0.809 -23.350 3.789 -0.916 -0.024 C8 4ZH 5 4ZH C9 C6 C 0 1 Y N N -53.887 0.584 -22.108 4.374 0.342 0.038 C9 4ZH 6 4ZH C12 C7 C 0 1 N N N -52.697 -2.729 -22.360 6.975 -1.030 0.855 C12 4ZH 7 4ZH C13 C8 C 0 1 N N N -50.816 -0.972 -22.906 6.818 -0.654 -1.610 C13 4ZH 8 4ZH N3 N1 N 0 1 Y N N -53.540 0.972 -19.947 4.358 2.553 0.252 N3 4ZH 9 4ZH C1 C9 C 0 1 N N N -51.803 -0.669 -19.307 6.780 3.108 0.069 C1 4ZH 10 4ZH C2 C10 C 0 1 Y N N -52.750 -0.006 -20.289 5.594 2.179 0.097 C2 4ZH 11 4ZH N6 N2 N 0 1 Y N N -55.798 2.548 -22.419 1.659 0.061 0.279 N6 4ZH 12 4ZH N10 N3 N 0 1 Y N N -52.932 -0.292 -21.626 5.659 0.825 -0.045 N10 4ZH 13 4ZH N14 N4 N 0 1 N N N -56.143 2.063 -24.705 1.809 -2.273 0.045 N14 4ZH 14 4ZH C15 C11 C 0 1 Y N N -56.160 1.208 -25.797 0.426 -2.379 0.056 C15 4ZH 15 4ZH C16 C12 C 0 1 Y N N -57.213 1.160 -26.744 -0.188 -3.632 0.114 C16 4ZH 16 4ZH C17 C13 C 0 1 Y N N -57.107 0.209 -27.775 -1.568 -3.688 0.123 C17 4ZH 17 4ZH N18 N5 N 0 1 Y N N -56.025 -0.606 -27.856 -2.263 -2.561 0.076 N18 4ZH 18 4ZH C19 C14 C 0 1 Y N N -55.079 -0.533 -26.917 -1.653 -1.388 0.021 C19 4ZH 19 4ZH N20 N6 N 0 1 Y N N -55.137 0.375 -25.949 -0.334 -1.289 0.016 N20 4ZH 20 4ZH O21 O1 O 0 1 N N N -53.914 -1.209 -26.940 -2.399 -0.258 -0.025 O21 4ZH 21 4ZH C22 C15 C 0 1 N N N -53.785 -2.597 -27.158 -3.819 -0.417 -0.012 C22 4ZH 22 4ZH C23 C16 C 0 1 N N N -52.344 -2.872 -27.579 -4.487 0.958 -0.070 C23 4ZH 23 4ZH C24 C17 C 0 1 N N N -51.379 -2.798 -26.389 -4.055 1.786 1.142 C24 4ZH 24 4ZH C25 C18 C 0 1 N N N -52.407 -4.334 -28.024 -4.067 1.676 -1.354 C25 4ZH 25 4ZH S26 S1 S 0 1 N N N -51.784 -1.755 -28.928 -6.290 0.756 -0.053 S26 4ZH 26 4ZH O27 O2 O 0 1 N N N -52.829 -1.552 -29.871 -6.683 0.097 -1.249 O27 4ZH 27 4ZH O28 O3 O 0 1 N N N -50.555 -2.250 -29.416 -6.672 0.205 1.200 O28 4ZH 28 4ZH C29 C19 C 0 1 N N N -51.492 -0.130 -28.222 -6.861 2.476 -0.126 C29 4ZH 29 4ZH H1 H1 H 0 1 N N N -55.529 3.030 -20.411 1.519 2.123 0.486 H1 4ZH 30 4ZH H2 H2 H 0 1 N N N -52.757 -1.038 -23.442 7.746 0.683 -0.199 H2 4ZH 31 4ZH H3 H3 H 0 1 N N N -54.202 0.222 -24.208 4.395 -1.798 -0.165 H3 4ZH 32 4ZH H4 H4 H 0 1 N N N -53.754 -2.767 -22.057 6.065 -1.630 0.865 H4 4ZH 33 4ZH H5 H5 H 0 1 N N N -52.575 -3.237 -23.328 7.832 -1.674 0.660 H5 4ZH 34 4ZH H6 H6 H 0 1 N N N -52.079 -3.232 -21.601 7.099 -0.542 1.822 H6 4ZH 35 4ZH H7 H7 H 0 1 N N N -50.669 0.117 -22.952 5.946 -1.307 -1.654 H7 4ZH 36 4ZH H8 H8 H 0 1 N N N -50.124 -1.405 -22.169 6.747 0.101 -2.392 H8 4ZH 37 4ZH H9 H9 H 0 1 N N N -50.619 -1.410 -23.895 7.722 -1.245 -1.757 H9 4ZH 38 4ZH H10 H10 H 0 1 N N N -51.907 -0.195 -18.320 7.112 3.304 1.089 H10 4ZH 39 4ZH H11 H11 H 0 1 N N N -52.047 -1.739 -19.228 7.590 2.645 -0.494 H11 4ZH 40 4ZH H12 H12 H 0 1 N N N -50.768 -0.554 -19.661 6.495 4.046 -0.407 H12 4ZH 41 4ZH H13 H13 H 0 1 N N N -56.633 2.931 -24.789 2.356 -3.072 -0.004 H13 4ZH 42 4ZH H14 H14 H 0 1 N N N -58.061 1.825 -26.677 0.403 -4.535 0.151 H14 4ZH 43 4ZH H15 H15 H 0 1 N N N -57.895 0.127 -28.509 -2.075 -4.641 0.167 H15 4ZH 44 4ZH H16 H16 H 0 1 N N N -54.474 -2.916 -27.953 -4.127 -1.007 -0.875 H16 4ZH 45 4ZH H17 H17 H 0 1 N N N -54.015 -3.144 -26.232 -4.119 -0.928 0.903 H17 4ZH 46 4ZH H18 H18 H 0 1 N N N -51.727 -3.471 -25.591 -2.972 1.908 1.132 H18 4ZH 47 4ZH H19 H19 H 0 1 N N N -50.373 -3.104 -26.713 -4.531 2.766 1.101 H19 4ZH 48 4ZH H20 H20 H 0 1 N N N -51.344 -1.766 -26.009 -4.355 1.275 2.057 H20 4ZH 49 4ZH H21 H21 H 0 1 N N N -52.746 -4.959 -27.185 -4.374 1.086 -2.217 H21 4ZH 50 4ZH H22 H22 H 0 1 N N N -53.113 -4.432 -28.862 -4.543 2.656 -1.395 H22 4ZH 51 4ZH H23 H23 H 0 1 N N N -51.408 -4.663 -28.346 -2.984 1.797 -1.364 H23 4ZH 52 4ZH H24 H24 H 0 1 N N N -50.689 -0.194 -27.473 -6.491 2.943 -1.039 H24 4ZH 53 4ZH H25 H25 H 0 1 N N N -51.195 0.568 -29.019 -7.950 2.498 -0.122 H25 4ZH 54 4ZH H26 H26 H 0 1 N N N -52.413 0.232 -27.742 -6.483 3.021 0.739 H26 4ZH 55 # 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 4ZH O27 S26 DOUB N N 1 4ZH O28 S26 DOUB N N 2 4ZH S26 C29 SING N N 3 4ZH S26 C23 SING N N 4 4ZH C25 C23 SING N N 5 4ZH N18 C17 DOUB Y N 6 4ZH N18 C19 SING Y N 7 4ZH C17 C16 SING Y N 8 4ZH C23 C22 SING N N 9 4ZH C23 C24 SING N N 10 4ZH C22 O21 SING N N 11 4ZH O21 C19 SING N N 12 4ZH C19 N20 DOUB Y N 13 4ZH C16 C15 DOUB Y N 14 4ZH N20 C15 SING Y N 15 4ZH C15 N14 SING N N 16 4ZH N14 C7 SING N N 17 4ZH C7 C8 DOUB Y N 18 4ZH C7 N6 SING Y N 19 4ZH C8 C9 SING Y N 20 4ZH C13 C11 SING N N 21 4ZH C11 C12 SING N N 22 4ZH C11 N10 SING N N 23 4ZH N6 C5 DOUB Y N 24 4ZH C9 N10 SING Y N 25 4ZH C9 C4 DOUB Y N 26 4ZH N10 C2 SING Y N 27 4ZH C5 C4 SING Y N 28 4ZH C4 N3 SING Y N 29 4ZH C2 N3 DOUB Y N 30 4ZH C2 C1 SING N N 31 4ZH C5 H1 SING N N 32 4ZH C11 H2 SING N N 33 4ZH C8 H3 SING N N 34 4ZH C12 H4 SING N N 35 4ZH C12 H5 SING N N 36 4ZH C12 H6 SING N N 37 4ZH C13 H7 SING N N 38 4ZH C13 H8 SING N N 39 4ZH C13 H9 SING N N 40 4ZH C1 H10 SING N N 41 4ZH C1 H11 SING N N 42 4ZH C1 H12 SING N N 43 4ZH N14 H13 SING N N 44 4ZH C16 H14 SING N N 45 4ZH C17 H15 SING N N 46 4ZH C22 H16 SING N N 47 4ZH C22 H17 SING N N 48 4ZH C24 H18 SING N N 49 4ZH C24 H19 SING N N 50 4ZH C24 H20 SING N N 51 4ZH C25 H21 SING N N 52 4ZH C25 H22 SING N N 53 4ZH C25 H23 SING N N 54 4ZH C29 H24 SING N N 55 4ZH C29 H25 SING N N 56 4ZH C29 H26 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 4ZH InChI InChI 1.03 "InChI=1S/C19H26N6O3S/c1-12(2)25-13(3)22-14-10-21-17(9-15(14)25)23-16-7-8-20-18(24-16)28-11-19(4,5)29(6,26)27/h7-10,12H,11H2,1-6H3,(H,20,21,23,24)" 4ZH InChIKey InChI 1.03 SHYWETJFHVMCJS-UHFFFAOYSA-N 4ZH SMILES_CANONICAL CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(OCC(C)(C)[S](C)(=O)=O)n3)cc12" 4ZH SMILES CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(OCC(C)(C)[S](C)(=O)=O)n3)cc12" 4ZH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)OCC(C)(C)S(=O)(=O)C" 4ZH SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)OCC(C)(C)S(=O)(=O)C" # 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 4ZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ZH "Create component" 2015-07-01 RCSB 4ZH "Initial release" 2015-10-28 RCSB #