data_60B # _chem_comp.id 60B _chem_comp.name "~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-07 _chem_comp.pdbx_modified_date 2016-09-02 _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 438.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60B _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 5HCX _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 60B C4 C1 C 0 1 Y N N -53.334 1.058 -19.537 3.578 -1.469 -0.334 C4 60B 1 60B C5 C2 C 0 1 Y N N -54.307 2.060 -19.696 2.239 -1.112 -0.488 C5 60B 2 60B C11 C3 C 0 1 N N N -51.475 -1.624 -21.182 7.012 -0.473 0.425 C11 60B 3 60B C7 C4 C 0 1 Y N N -54.652 1.455 -21.950 2.717 1.104 -0.011 C7 60B 4 60B C8 C5 C 0 1 Y N N -53.668 0.479 -21.878 4.064 0.834 0.169 C8 60B 5 60B C9 C6 C 0 1 Y N N -53.015 0.249 -20.661 4.512 -0.470 0.006 C9 60B 6 60B C12 C7 C 0 1 N N N -49.981 -1.435 -21.455 7.379 0.538 -0.663 C12 60B 7 60B C13 C8 C 0 1 N N N -51.912 -3.053 -20.877 6.896 0.245 1.771 C13 60B 8 60B N3 N1 N 0 1 Y N N -52.544 0.625 -18.512 4.267 -2.635 -0.431 N3 60B 9 60B C1 C9 C 0 1 N N N -50.818 -1.052 -17.980 6.601 -3.476 -0.202 C1 60B 10 60B C2 C10 C 0 1 Y N N -51.801 -0.376 -18.909 5.526 -2.420 -0.187 C2 60B 11 60B N6 N2 N 0 1 Y N N -54.921 2.206 -20.868 1.860 0.139 -0.324 N6 60B 12 60B N10 N3 N 0 1 Y N N -52.046 -0.641 -20.246 5.730 -1.102 0.095 N10 60B 13 60B N14 N4 N 0 1 N N N -55.342 1.734 -23.143 2.251 2.408 0.149 N14 60B 14 60B C15 C11 C 0 1 Y N N -55.455 0.965 -24.294 0.891 2.671 0.087 C15 60B 15 60B C16 C12 C 0 1 Y N N -56.650 1.061 -25.027 0.421 3.986 0.129 C16 60B 16 60B C17 C13 C 0 1 Y N N -56.782 0.295 -26.182 -0.943 4.202 0.065 C17 60B 17 60B N18 N5 N 0 1 Y N N -55.779 -0.493 -26.565 -1.759 3.164 -0.034 N18 60B 18 60B C19 C14 C 0 1 Y N N -54.632 -0.548 -25.879 -1.286 1.925 -0.072 C19 60B 19 60B N20 N6 N 0 1 Y N N -54.474 0.164 -24.751 0.016 1.677 -0.018 N20 60B 20 60B C21 C15 C 0 1 Y N N -53.579 -1.490 -26.344 -2.234 0.792 -0.182 C21 60B 21 60B C22 C16 C 0 1 Y N N -53.394 -1.988 -27.651 -1.897 -0.576 -0.227 C22 60B 22 60B N23 N7 N 0 1 Y N N -52.422 -2.855 -27.635 -3.003 -1.263 -0.326 N23 60B 23 60B N24 N8 N 0 1 Y N N -51.955 -2.970 -26.320 -4.082 -0.370 -0.347 N24 60B 24 60B C25 C17 C 0 1 Y N N -52.685 -2.139 -25.547 -3.595 0.882 -0.252 C25 60B 25 60B S26 S1 S 0 1 N N N -50.728 -3.974 -25.778 -5.681 -0.783 -0.461 S26 60B 26 60B O27 O1 O 0 1 N N N -50.030 -4.339 -26.968 -6.296 0.354 -1.051 O27 60B 27 60B O28 O2 O 0 1 N N N -50.104 -3.215 -24.742 -5.672 -2.039 -1.127 O28 60B 28 60B C29 C18 C 0 1 N N N -51.547 -5.438 -25.064 -6.222 -0.979 1.259 C29 60B 29 60B C30 C19 C 0 1 N N N -50.692 -6.697 -24.893 -7.648 -1.481 1.498 C30 60B 30 60B C31 C20 C 0 1 N N N -51.127 -5.896 -23.667 -6.457 -2.403 1.768 C31 60B 31 60B H1 H1 H 0 1 N N N -54.556 2.709 -18.870 1.508 -1.865 -0.744 H1 60B 32 60B H2 H2 H 0 1 N N N -51.953 -1.398 -22.147 7.786 -1.238 0.487 H2 60B 33 60B H3 H3 H 0 1 N N N -53.408 -0.098 -22.753 4.754 1.624 0.424 H3 60B 34 60B H4 H4 H 0 1 N N N -49.777 -0.374 -21.662 8.373 0.940 -0.464 H4 60B 35 60B H5 H5 H 0 1 N N N -49.404 -1.754 -20.574 7.374 0.044 -1.634 H5 60B 36 60B H6 H6 H 0 1 N N N -49.688 -2.041 -22.325 6.653 1.350 -0.664 H6 60B 37 60B H7 H7 H 0 1 N N N -52.997 -3.075 -20.698 6.634 -0.475 2.546 H7 60B 38 60B H8 H8 H 0 1 N N N -51.669 -3.701 -21.732 7.849 0.713 2.017 H8 60B 39 60B H9 H9 H 0 1 N N N -51.385 -3.414 -19.981 6.121 1.010 1.709 H9 60B 40 60B H10 H10 H 0 1 N N N -50.855 -0.570 -16.992 6.964 -3.610 -1.220 H10 60B 41 60B H11 H11 H 0 1 N N N -51.081 -2.115 -17.879 7.425 -3.164 0.440 H11 60B 42 60B H12 H12 H 0 1 N N N -49.802 -0.963 -18.393 6.191 -4.417 0.165 H12 60B 43 60B H13 H13 H 0 1 N N N -55.820 2.612 -23.166 2.878 3.131 0.304 H13 60B 44 60B H14 H14 H 0 1 N N N -57.447 1.713 -24.702 1.108 4.815 0.210 H14 60B 45 60B H15 H15 H 0 1 N N N -57.691 0.339 -26.763 -1.338 5.206 0.095 H15 60B 46 60B H16 H16 H 0 1 N N N -53.964 -1.698 -28.521 -0.898 -0.985 -0.188 H16 60B 47 60B H17 H17 H 0 1 N N N -52.579 -2.011 -24.480 -4.176 1.792 -0.237 H17 60B 48 60B H18 H18 H 0 1 N N N -52.599 -5.550 -25.364 -5.819 -0.252 1.964 H18 60B 49 60B H19 H19 H 0 1 N N N -51.128 -7.688 -25.085 -8.182 -1.084 2.362 H19 60B 50 60B H20 H20 H 0 1 N N N -49.638 -6.693 -25.207 -8.260 -1.693 0.622 H20 60B 51 60B H21 H21 H 0 1 N N N -50.386 -5.316 -23.098 -6.286 -3.222 1.069 H21 60B 52 60B H22 H22 H 0 1 N N N -51.876 -6.311 -22.976 -6.208 -2.613 2.808 H22 60B 53 # 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 60B C22 N23 DOUB Y N 1 60B C22 C21 SING Y N 2 60B N23 N24 SING Y N 3 60B O27 S26 DOUB N N 4 60B N18 C17 DOUB Y N 5 60B N18 C19 SING Y N 6 60B C21 C19 SING N N 7 60B C21 C25 DOUB Y N 8 60B N24 S26 SING N N 9 60B N24 C25 SING Y N 10 60B C17 C16 SING Y N 11 60B C19 N20 DOUB Y N 12 60B S26 C29 SING N N 13 60B S26 O28 DOUB N N 14 60B C29 C30 SING N N 15 60B C29 C31 SING N N 16 60B C16 C15 DOUB Y N 17 60B C30 C31 SING N N 18 60B N20 C15 SING Y N 19 60B C15 N14 SING N N 20 60B N14 C7 SING N N 21 60B C7 C8 DOUB Y N 22 60B C7 N6 SING Y N 23 60B C8 C9 SING Y N 24 60B C12 C11 SING N N 25 60B C11 C13 SING N N 26 60B C11 N10 SING N N 27 60B N6 C5 DOUB Y N 28 60B C9 N10 SING Y N 29 60B C9 C4 DOUB Y N 30 60B N10 C2 SING Y N 31 60B C5 C4 SING Y N 32 60B C4 N3 SING Y N 33 60B C2 N3 DOUB Y N 34 60B C2 C1 SING N N 35 60B C5 H1 SING N N 36 60B C11 H2 SING N N 37 60B C8 H3 SING N N 38 60B C12 H4 SING N N 39 60B C12 H5 SING N N 40 60B C12 H6 SING N N 41 60B C13 H7 SING N N 42 60B C13 H8 SING N N 43 60B C13 H9 SING N N 44 60B C1 H10 SING N N 45 60B C1 H11 SING N N 46 60B C1 H12 SING N N 47 60B N14 H13 SING N N 48 60B C16 H14 SING N N 49 60B C17 H15 SING N N 50 60B C22 H16 SING N N 51 60B C25 H17 SING N N 52 60B C29 H18 SING N N 53 60B C30 H19 SING N N 54 60B C30 H20 SING N N 55 60B C31 H21 SING N N 56 60B C31 H22 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 60B InChI InChI 1.03 "InChI=1S/C20H22N8O2S/c1-12(2)28-13(3)24-16-10-22-19(8-17(16)28)25-18-6-7-21-20(26-18)14-9-23-27(11-14)31(29,30)15-4-5-15/h6-12,15H,4-5H2,1-3H3,(H,21,22,25,26)" 60B InChIKey InChI 1.03 NOWVRPHFPYFSDG-UHFFFAOYSA-N 60B SMILES_CANONICAL CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12" 60B SMILES CACTVS 3.385 "CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)cc12" 60B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5" 60B SMILES "OpenEye OEToolkits" 2.0.4 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5" # 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 60B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-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 60B "Create component" 2016-01-07 RCSB 60B "Initial release" 2016-09-07 RCSB #