data_4YW # _chem_comp.id 4YW _chem_comp.name "2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 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 2015-06-26 _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 429.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YW _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 5C8M _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 4YW C4 C1 C 0 1 Y N N -54.713 1.501 -21.273 3.200 1.474 0.408 C4 4YW 1 4YW C5 C2 C 0 1 Y N N -55.704 2.467 -21.495 1.881 1.054 0.573 C5 4YW 2 4YW C11 C3 C 0 1 N N N -52.659 -1.182 -22.695 6.669 0.644 -0.391 C11 4YW 3 4YW C7 C4 C 0 1 Y N N -55.948 1.812 -23.727 2.456 -1.134 0.077 C7 4YW 4 4YW C8 C5 C 0 1 Y N N -54.947 0.842 -23.588 3.788 -0.800 -0.115 C8 4YW 5 4YW C9 C6 C 0 1 Y N N -54.318 0.669 -22.348 4.176 0.522 0.052 C9 4YW 6 4YW C12 C7 C 0 1 N N N -51.162 -0.940 -22.918 7.094 -0.356 0.686 C12 4YW 7 4YW C13 C8 C 0 1 N N N -53.001 -2.625 -22.312 6.573 -0.070 -1.741 C13 4YW 8 4YW N3 N1 N 0 1 Y N N -53.964 1.139 -20.202 3.835 2.670 0.507 N3 4YW 9 4YW C1 C9 C 0 1 N N N -52.187 -0.406 -19.512 6.125 3.620 0.260 C1 4YW 10 4YW C2 C10 C 0 1 Y N N -53.151 0.176 -20.524 5.100 2.515 0.248 C2 4YW 11 4YW N6 N2 N 0 1 Y N N -56.271 2.586 -22.687 1.559 -0.212 0.405 N6 4YW 12 4YW N10 N3 N 0 1 Y N N -53.330 -0.165 -21.855 5.363 1.210 -0.044 N10 4YW 13 4YW N14 N4 N 0 1 N N N -56.609 2.060 -24.942 2.050 -2.458 -0.088 N14 4YW 14 4YW C15 C11 C 0 1 Y N N -56.692 1.217 -26.048 0.704 -2.784 -0.014 C15 4YW 15 4YW C16 C12 C 0 1 Y N N -57.753 1.375 -26.954 0.296 -4.119 -0.061 C16 4YW 16 4YW C17 C13 C 0 1 Y N N -57.817 0.537 -28.054 -1.055 -4.397 0.016 C17 4YW 17 4YW N18 N5 N 0 1 Y N N -56.887 -0.403 -28.210 -1.917 -3.398 0.131 N18 4YW 18 4YW C19 C14 C 0 1 Y N N -55.874 -0.547 -27.348 -1.501 -2.141 0.172 C19 4YW 19 4YW N20 N6 N 0 1 Y N N -55.784 0.266 -26.291 -0.215 -1.832 0.107 N20 4YW 20 4YW N21 N7 N 0 1 N N N -54.939 -1.570 -27.534 -2.434 -1.125 0.292 N21 4YW 21 4YW C22 C15 C 0 1 N N N -54.525 -1.673 -28.960 -2.298 -0.155 -0.801 C22 4YW 22 4YW C23 C16 C 0 1 N N N -53.344 -2.621 -29.200 -3.243 1.025 -0.558 C23 4YW 23 4YW C24 C17 C 0 1 N N N -52.243 -2.158 -28.243 -4.683 0.512 -0.482 C24 4YW 24 4YW C25 C18 C 0 1 N N N -52.657 -2.456 -26.795 -4.786 -0.533 0.633 C25 4YW 25 4YW C26 C19 C 0 1 N N N -53.886 -1.592 -26.477 -3.797 -1.667 0.355 C26 4YW 26 4YW S27 S1 S 0 1 N N N -50.556 -2.608 -28.753 -5.801 1.894 -0.122 S27 4YW 27 4YW O28 O1 O 0 1 N N N -50.100 -3.688 -27.947 -5.433 2.460 1.129 O28 4YW 28 4YW O29 O2 O 0 1 N N N -50.600 -2.789 -30.162 -5.871 2.731 -1.268 O29 4YW 29 4YW C30 C20 C 0 1 N N N -49.498 -1.177 -28.376 -7.393 1.048 0.073 C30 4YW 30 4YW H1 H1 H 0 1 N N N -56.008 3.119 -20.689 1.118 1.771 0.840 H1 4YW 31 4YW H2 H2 H 0 1 N N N -53.103 -1.056 -23.693 7.406 1.444 -0.455 H2 4YW 32 4YW H3 H3 H 0 1 N N N -54.662 0.231 -24.432 4.511 -1.556 -0.382 H3 4YW 33 4YW H4 H4 H 0 1 N N N -50.997 0.113 -23.188 8.103 -0.710 0.475 H4 4YW 34 4YW H5 H5 H 0 1 N N N -50.612 -1.172 -21.994 7.075 0.131 1.661 H5 4YW 35 4YW H6 H6 H 0 1 N N N -50.803 -1.588 -23.731 6.405 -1.201 0.689 H6 4YW 36 4YW H7 H7 H 0 1 N N N -54.088 -2.719 -22.170 5.835 -0.870 -1.677 H7 4YW 37 4YW H8 H8 H 0 1 N N N -52.676 -3.304 -23.114 6.270 0.642 -2.508 H8 4YW 38 4YW H9 H9 H 0 1 N N N -52.485 -2.888 -21.377 7.544 -0.491 -1.999 H9 4YW 39 4YW H10 H10 H 0 1 N N N -52.312 0.109 -18.548 6.492 3.765 1.276 H10 4YW 40 4YW H11 H11 H 0 1 N N N -52.394 -1.479 -19.384 6.956 3.352 -0.392 H11 4YW 41 4YW H12 H12 H 0 1 N N N -51.155 -0.271 -19.869 5.668 4.543 -0.097 H12 4YW 42 4YW H13 H13 H 0 1 N N N -57.073 2.942 -25.022 2.709 -3.150 -0.254 H13 4YW 43 4YW H14 H14 H 0 1 N N N -58.504 2.135 -26.796 1.020 -4.915 -0.154 H14 4YW 44 4YW H15 H15 H 0 1 N N N -58.612 0.644 -28.777 -1.404 -5.419 -0.017 H15 4YW 45 4YW H16 H16 H 0 1 N N N -54.240 -0.670 -29.311 -1.270 0.206 -0.842 H16 4YW 46 4YW H17 H17 H 0 1 N N N -55.384 -2.036 -29.544 -2.553 -0.634 -1.746 H17 4YW 47 4YW H18 H18 H 0 1 N N N -53.634 -3.659 -28.979 -2.980 1.514 0.380 H18 4YW 48 4YW H19 H19 H 0 1 N N N -53.001 -2.551 -30.243 -3.153 1.738 -1.378 H19 4YW 49 4YW H20 H20 H 0 1 N N N -52.236 -1.061 -28.320 -4.959 0.057 -1.433 H20 4YW 50 4YW H21 H21 H 0 1 N N N -52.910 -3.521 -26.689 -4.548 -0.069 1.590 H21 4YW 51 4YW H22 H22 H 0 1 N N N -51.834 -2.204 -26.110 -5.800 -0.933 0.664 H22 4YW 52 4YW H23 H23 H 0 1 N N N -53.543 -0.559 -26.317 -4.044 -2.140 -0.595 H23 4YW 53 4YW H24 H24 H 0 1 N N N -54.341 -1.975 -25.552 -3.858 -2.406 1.154 H24 4YW 54 4YW H25 H25 H 0 1 N N N -49.457 -1.028 -27.287 -7.325 0.329 0.890 H25 4YW 55 4YW H26 H26 H 0 1 N N N -48.483 -1.360 -28.759 -8.169 1.780 0.298 H26 4YW 56 4YW H27 H27 H 0 1 N N N -49.914 -0.278 -28.854 -7.643 0.525 -0.850 H27 4YW 57 # 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 4YW O29 S27 DOUB N N 1 4YW C23 C22 SING N N 2 4YW C23 C24 SING N N 3 4YW C22 N21 SING N N 4 4YW S27 C30 SING N N 5 4YW S27 C24 SING N N 6 4YW S27 O28 DOUB N N 7 4YW C24 C25 SING N N 8 4YW N18 C17 DOUB Y N 9 4YW N18 C19 SING Y N 10 4YW C17 C16 SING Y N 11 4YW N21 C19 SING N N 12 4YW N21 C26 SING N N 13 4YW C19 N20 DOUB Y N 14 4YW C16 C15 DOUB Y N 15 4YW C25 C26 SING N N 16 4YW N20 C15 SING Y N 17 4YW C15 N14 SING N N 18 4YW N14 C7 SING N N 19 4YW C7 C8 DOUB Y N 20 4YW C7 N6 SING Y N 21 4YW C8 C9 SING Y N 22 4YW C12 C11 SING N N 23 4YW C11 C13 SING N N 24 4YW C11 N10 SING N N 25 4YW N6 C5 DOUB Y N 26 4YW C9 N10 SING Y N 27 4YW C9 C4 DOUB Y N 28 4YW N10 C2 SING Y N 29 4YW C5 C4 SING Y N 30 4YW C4 N3 SING Y N 31 4YW C2 N3 DOUB Y N 32 4YW C2 C1 SING N N 33 4YW C5 H1 SING N N 34 4YW C11 H2 SING N N 35 4YW C8 H3 SING N N 36 4YW C12 H4 SING N N 37 4YW C12 H5 SING N N 38 4YW C12 H6 SING N N 39 4YW C13 H7 SING N N 40 4YW C13 H8 SING N N 41 4YW C13 H9 SING N N 42 4YW C1 H10 SING N N 43 4YW C1 H11 SING N N 44 4YW C1 H12 SING N N 45 4YW N14 H13 SING N N 46 4YW C16 H14 SING N N 47 4YW C17 H15 SING N N 48 4YW C22 H16 SING N N 49 4YW C22 H17 SING N N 50 4YW C23 H18 SING N N 51 4YW C23 H19 SING N N 52 4YW C24 H20 SING N N 53 4YW C25 H21 SING N N 54 4YW C25 H22 SING N N 55 4YW C26 H23 SING N N 56 4YW C26 H24 SING N N 57 4YW C30 H25 SING N N 58 4YW C30 H26 SING N N 59 4YW C30 H27 SING N N 60 # 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 4YW SMILES ACDLabs 12.01 "c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)S(C)(=O)=O" 4YW InChI InChI 1.03 "InChI=1S/C20H27N7O2S/c1-13(2)27-14(3)23-16-12-22-19(11-17(16)27)24-18-5-8-21-20(25-18)26-9-6-15(7-10-26)30(4,28)29/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,21,22,24,25)" 4YW InChIKey InChI 1.03 UMJAMNNZTJYPHO-UHFFFAOYSA-N 4YW SMILES_CANONICAL CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CCC(CC4)[S](C)(=O)=O)cc12" 4YW SMILES CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CCC(CC4)[S](C)(=O)=O)cc12" 4YW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)S(=O)(=O)C" 4YW SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)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 4YW "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine" 4YW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methyl-N-[2-(4-methylsulfonylpiperidin-1-yl)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 4YW "Create component" 2015-06-26 RCSB 4YW "Initial release" 2015-10-28 RCSB #