data_4ZG # _chem_comp.id 4ZG _chem_comp.name "N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 N7 O2 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 417.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZG _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 5CAO _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 4ZG C4 C1 C 0 1 Y N N -54.397 1.616 -21.074 3.075 1.336 0.463 C4 4ZG 1 4ZG C5 C2 C 0 1 Y N N -55.390 2.556 -21.385 1.723 1.047 0.640 C5 4ZG 2 4ZG C11 C3 C 0 1 N N N -52.187 -1.043 -22.303 6.426 0.184 -0.435 C11 4ZG 3 4ZG C7 C4 C 0 1 Y N N -55.472 1.851 -23.608 2.060 -1.168 0.053 C7 4ZG 4 4ZG C8 C5 C 0 1 Y N N -54.451 0.916 -23.386 3.416 -0.966 -0.153 C8 4ZG 5 4ZG C9 C6 C 0 1 Y N N -53.910 0.776 -22.102 3.942 0.302 0.054 C9 4ZG 6 4ZG C12 C7 C 0 1 N N N -50.700 -0.721 -22.495 6.762 -0.896 0.596 C12 4ZG 7 4ZG C13 C8 C 0 1 N N N -52.462 -2.490 -21.884 6.235 -0.464 -1.808 C13 4ZG 8 4ZG N3 N1 N 0 1 Y N N -53.720 1.285 -19.945 3.832 2.455 0.592 N3 4ZG 9 4ZG C1 C9 C 0 1 N N N -51.965 -0.222 -19.109 6.205 3.173 0.333 C1 4ZG 10 4ZG C2 C10 C 0 1 Y N N -52.867 0.331 -20.191 5.071 2.181 0.303 C2 4ZG 11 4ZG N6 N2 N 0 1 Y N N -55.892 2.632 -22.607 1.269 -0.171 0.433 N6 4ZG 12 4ZG N10 N3 N 0 1 Y N N -52.944 -0.031 -21.527 5.192 0.867 -0.042 N10 4ZG 13 4ZG N14 N4 N 0 1 N N N -56.041 2.066 -24.873 1.516 -2.435 -0.151 N14 4ZG 14 4ZG C15 C11 C 0 1 Y N N -56.058 1.174 -25.934 0.146 -2.624 -0.062 C15 4ZG 15 4ZG C16 C12 C 0 1 Y N N -57.133 1.211 -26.837 -0.400 -3.907 -0.148 C16 4ZG 16 4ZG C17 C13 C 0 1 Y N N -57.141 0.291 -27.879 -1.771 -4.047 -0.055 C17 4ZG 17 4ZG N18 N5 N 0 1 Y N N -56.133 -0.576 -28.009 -2.523 -2.970 0.113 N18 4ZG 18 4ZG C19 C14 C 0 1 Y N N -55.126 -0.598 -27.141 -1.978 -1.765 0.192 C19 4ZG 19 4ZG N20 N6 N 0 1 Y N N -55.085 0.272 -26.125 -0.668 -1.588 0.112 N20 4ZG 20 4ZG N21 N7 N 0 1 N N N -54.127 -1.543 -27.310 -2.798 -0.664 0.367 N21 4ZG 21 4ZG C22 C15 C 0 1 N N N -52.954 -1.616 -26.425 -4.250 -0.839 0.464 C22 4ZG 22 4ZG C23 C16 C 0 1 N N N -52.246 -2.977 -26.495 -4.917 0.525 0.654 C23 4ZG 23 4ZG C24 C17 C 0 1 N N N -53.081 -4.042 -25.760 -6.432 0.341 0.755 C24 4ZG 24 4ZG C25 C18 C 0 1 N N N -50.902 -2.817 -25.769 -4.395 1.173 1.938 C25 4ZG 25 4ZG S26 S1 S 0 1 N N N -52.002 -3.412 -28.251 -4.530 1.590 -0.762 S26 4ZG 26 4ZG O27 O1 O 0 1 N N N -53.272 -3.709 -28.827 -3.133 1.852 -0.763 O27 4ZG 27 4ZG O28 O2 O 0 1 N N N -51.201 -2.388 -28.849 -5.132 1.036 -1.924 O28 4ZG 28 4ZG C29 C19 C 0 1 N N N -51.048 -4.963 -28.263 -5.404 3.119 -0.331 C29 4ZG 29 4ZG H1 H1 H 0 1 N N N -55.749 3.226 -20.618 1.043 1.828 0.948 H1 4ZG 30 4ZG H2 H2 H 0 1 N N N -52.605 -0.977 -23.318 7.242 0.905 -0.485 H2 4ZG 31 4ZG H3 H3 H 0 1 N N N -54.084 0.308 -24.200 4.053 -1.782 -0.462 H3 4ZG 32 4ZG H4 H4 H 0 1 N N N -50.588 0.332 -22.794 7.726 -1.344 0.352 H4 4ZG 33 4ZG H5 H5 H 0 1 N N N -50.163 -0.893 -21.551 6.810 -0.448 1.588 H5 4ZG 34 4ZG H6 H6 H 0 1 N N N -50.282 -1.371 -23.278 5.990 -1.665 0.581 H6 4ZG 35 4ZG H7 H7 H 0 1 N N N -53.546 -2.639 -21.768 5.996 0.305 -2.543 H7 4ZG 36 4ZG H8 H8 H 0 1 N N N -52.079 -3.174 -22.655 7.153 -0.973 -2.101 H8 4ZG 37 4ZG H9 H9 H 0 1 N N N -51.959 -2.697 -20.928 5.419 -1.186 -1.759 H9 4ZG 38 4ZG H10 H10 H 0 1 N N N -52.163 0.302 -18.162 6.601 3.240 1.347 H10 4ZG 39 4ZG H11 H11 H 0 1 N N N -52.162 -1.297 -18.981 6.993 2.845 -0.344 H11 4ZG 40 4ZG H12 H12 H 0 1 N N N -50.914 -0.074 -19.397 5.840 4.151 0.020 H12 4ZG 41 4ZG H13 H13 H 0 1 N N N -56.478 2.952 -25.024 2.097 -3.185 -0.356 H13 4ZG 42 4ZG H14 H14 H 0 1 N N N -57.929 1.932 -26.725 0.236 -4.769 -0.286 H14 4ZG 43 4ZG H15 H15 H 0 1 N N N -57.961 0.277 -28.582 -2.225 -5.025 -0.118 H15 4ZG 44 4ZG H16 H16 H 0 1 N N N -54.575 -2.435 -27.252 -2.412 0.224 0.426 H16 4ZG 45 4ZG H17 H17 H 0 1 N N N -52.241 -0.832 -26.720 -4.621 -1.301 -0.451 H17 4ZG 46 4ZG H18 H18 H 0 1 N N N -53.282 -1.442 -25.390 -4.482 -1.479 1.315 H18 4ZG 47 4ZG H19 H19 H 0 1 N N N -53.207 -3.748 -24.708 -6.665 -0.299 1.606 H19 4ZG 48 4ZG H20 H20 H 0 1 N N N -54.068 -4.128 -26.238 -6.908 1.313 0.890 H20 4ZG 49 4ZG H21 H21 H 0 1 N N N -52.564 -5.012 -25.810 -6.804 -0.121 -0.160 H21 4ZG 50 4ZG H22 H22 H 0 1 N N N -51.082 -2.556 -24.716 -3.315 1.304 1.866 H22 4ZG 51 4ZG H23 H23 H 0 1 N N N -50.342 -3.763 -25.821 -4.870 2.145 2.073 H23 4ZG 52 4ZG H24 H24 H 0 1 N N N -50.318 -2.018 -26.250 -4.628 0.533 2.789 H24 4ZG 53 4ZG H25 H25 H 0 1 N N N -51.646 -5.766 -27.807 -5.018 3.505 0.612 H25 4ZG 54 4ZG H26 H26 H 0 1 N N N -50.802 -5.234 -29.300 -5.251 3.859 -1.117 H26 4ZG 55 4ZG H27 H27 H 0 1 N N N -50.119 -4.827 -27.689 -6.470 2.912 -0.230 H27 4ZG 56 # 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 4ZG O28 S26 DOUB N N 1 4ZG O27 S26 DOUB N N 2 4ZG C29 S26 SING N N 3 4ZG S26 C23 SING N N 4 4ZG N18 C17 DOUB Y N 5 4ZG N18 C19 SING Y N 6 4ZG C17 C16 SING Y N 7 4ZG N21 C19 SING N N 8 4ZG N21 C22 SING N N 9 4ZG C19 N20 DOUB Y N 10 4ZG C16 C15 DOUB Y N 11 4ZG C23 C22 SING N N 12 4ZG C23 C25 SING N N 13 4ZG C23 C24 SING N N 14 4ZG N20 C15 SING Y N 15 4ZG C15 N14 SING N N 16 4ZG N14 C7 SING N N 17 4ZG C7 C8 DOUB Y N 18 4ZG C7 N6 SING Y N 19 4ZG C8 C9 SING Y N 20 4ZG N6 C5 DOUB Y N 21 4ZG C12 C11 SING N N 22 4ZG C11 C13 SING N N 23 4ZG C11 N10 SING N N 24 4ZG C9 N10 SING Y N 25 4ZG C9 C4 DOUB Y N 26 4ZG N10 C2 SING Y N 27 4ZG C5 C4 SING Y N 28 4ZG C4 N3 SING Y N 29 4ZG C2 N3 DOUB Y N 30 4ZG C2 C1 SING N N 31 4ZG C5 H1 SING N N 32 4ZG C11 H2 SING N N 33 4ZG C8 H3 SING N N 34 4ZG C12 H4 SING N N 35 4ZG C12 H5 SING N N 36 4ZG C12 H6 SING N N 37 4ZG C13 H7 SING N N 38 4ZG C13 H8 SING N N 39 4ZG C13 H9 SING N N 40 4ZG C1 H10 SING N N 41 4ZG C1 H11 SING N N 42 4ZG C1 H12 SING N N 43 4ZG N14 H13 SING N N 44 4ZG C16 H14 SING N N 45 4ZG C17 H15 SING N N 46 4ZG N21 H16 SING N N 47 4ZG C22 H17 SING N N 48 4ZG C22 H18 SING N N 49 4ZG C24 H19 SING N N 50 4ZG C24 H20 SING N N 51 4ZG C24 H21 SING N N 52 4ZG C25 H22 SING N N 53 4ZG C25 H23 SING N N 54 4ZG C25 H24 SING N N 55 4ZG C29 H25 SING N N 56 4ZG C29 H26 SING N N 57 4ZG C29 H27 SING N N 58 # 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 4ZG SMILES ACDLabs 12.01 "c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C" 4ZG InChI InChI 1.03 "InChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)" 4ZG InChIKey InChI 1.03 FYQBREXHKBTBID-UHFFFAOYSA-N 4ZG SMILES_CANONICAL CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3)cc12" 4ZG SMILES CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3)cc12" 4ZG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C" 4ZG SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(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 4ZG "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine" 4ZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N2-(2-methyl-2-methylsulfonyl-propyl)-N4-(2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-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 4ZG "Create component" 2015-07-01 RCSB 4ZG "Initial release" 2015-10-28 RCSB #