data_60D # _chem_comp.id 60D _chem_comp.name "6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N8 O4 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 550.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60D _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 5HCY _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 60D C14 C1 C 0 1 Y N N -55.404 1.034 -24.427 -1.701 3.869 -0.125 C14 60D 1 60D C5 C2 C 0 1 Y N N -51.420 -0.361 -19.242 4.749 1.292 0.227 C5 60D 2 60D C6 C3 C 0 1 Y N N -52.221 0.608 -18.702 3.706 0.419 0.132 C6 60D 3 60D C7 C4 C 0 1 Y N N -53.107 1.058 -19.798 2.483 1.237 0.051 C7 60D 4 60D C8 C5 C 0 1 Y N N -52.722 0.323 -20.952 2.914 2.577 0.107 C8 60D 5 60D C9 C6 C 0 1 Y N N -53.401 0.576 -22.155 1.950 3.579 0.052 C9 60D 6 60D C10 C7 C 0 1 Y N N -54.451 1.503 -22.158 0.617 3.219 -0.064 C10 60D 7 60D C12 C8 C 0 1 Y N N -54.131 2.003 -19.905 1.126 0.961 -0.057 C12 60D 8 60D C3 C9 C 0 1 N N N -51.714 -2.822 -21.432 5.903 3.746 1.621 C3 60D 9 60D C1 C10 C 0 1 N N N -49.520 -1.566 -21.338 6.105 3.785 -0.869 C1 60D 10 60D C2 C11 C 0 1 N N N -51.037 -1.450 -21.516 5.124 3.764 0.305 C2 60D 11 60D N4 N1 N 0 1 Y N N -51.689 -0.514 -20.578 4.284 2.567 0.218 N4 60D 12 60D N11 N2 N 0 1 Y N N -54.753 2.195 -21.059 0.251 1.945 -0.123 N11 60D 13 60D N13 N3 N 0 1 N N N -55.199 1.818 -23.304 -0.357 4.214 -0.119 N13 60D 14 60D C15 C12 C 0 1 Y N N -56.630 1.143 -25.101 -2.686 4.858 -0.070 C15 60D 15 60D C16 C13 C 0 1 Y N N -56.815 0.376 -26.247 -4.012 4.468 -0.078 C16 60D 16 60D N17 N4 N 0 1 Y N N -55.840 -0.438 -26.654 -4.309 3.180 -0.138 N17 60D 17 60D C18 C14 C 0 1 Y N N -54.673 -0.516 -26.010 -3.353 2.261 -0.190 C18 60D 18 60D N19 N5 N 0 1 Y N N -54.453 0.219 -24.916 -2.069 2.594 -0.190 N19 60D 19 60D C20 C15 C 0 1 Y N N -53.635 -1.467 -26.473 -3.728 0.830 -0.256 C20 60D 20 60D C21 C16 C 0 1 Y N N -53.488 -2.031 -27.758 -2.840 -0.264 -0.310 C21 60D 21 60D N22 N6 N 0 1 Y N N -52.471 -2.849 -27.727 -3.549 -1.360 -0.359 N22 60D 22 60D N23 N7 N 0 1 Y N N -51.929 -2.852 -26.432 -4.905 -1.014 -0.338 N23 60D 23 60D C24 C17 C 0 1 Y N N -52.667 -2.011 -25.683 -4.998 0.327 -0.270 C24 60D 24 60D S25 S1 S 0 1 N N N -50.659 -3.789 -25.872 -6.177 -2.073 -0.384 S25 60D 25 60D O26 O1 O 0 1 N N N -49.876 -4.033 -27.038 -7.240 -1.321 -0.952 O26 60D 26 60D O27 O2 O 0 1 N N N -50.133 -3.077 -24.750 -5.656 -3.218 -1.045 O27 60D 27 60D C28 C18 C 0 1 N N N -51.456 -5.336 -25.326 -6.520 -2.445 1.358 C28 60D 28 60D C29 C19 C 0 1 N N N -50.549 -6.507 -24.938 -7.584 -3.502 1.659 C29 60D 29 60D C30 C20 C 0 1 N N N -51.334 -5.757 -23.862 -6.104 -3.821 1.882 C30 60D 30 60D C31 C21 C 0 1 N N N -52.256 1.083 -17.304 3.786 -1.048 0.114 C31 60D 31 60D O32 O3 O 0 1 N N N -52.854 2.113 -17.015 2.770 -1.711 0.025 O32 60D 32 60D N33 N8 N 0 1 N N N -51.607 0.382 -16.346 4.985 -1.658 0.197 N33 60D 33 60D C34 C22 C 0 1 N N N -51.643 0.784 -14.940 5.064 -3.121 0.179 C34 60D 34 60D C35 C23 C 0 1 N N N -52.749 -0.072 -14.286 5.089 -3.615 -1.271 C35 60D 35 60D C36 C24 C 0 1 N N N -52.793 0.186 -12.775 5.252 -5.137 -1.280 C36 60D 36 60D O37 O4 O 0 1 N N N -51.493 -0.120 -12.250 6.448 -5.492 -0.584 O37 60D 37 60D C38 C25 C 0 1 N N N -50.407 0.681 -12.764 6.462 -5.097 0.790 C38 60D 38 60D C39 C26 C 0 1 N N N -50.280 0.512 -14.289 6.348 -3.573 0.882 C39 60D 39 60D H1 H1 H 0 1 N N N -50.680 -0.926 -18.694 5.789 1.011 0.302 H1 60D 40 60D H2 H2 H 0 1 N N N -53.118 0.064 -23.063 2.236 4.620 0.099 H2 60D 41 60D H3 H3 H 0 1 N N N -54.418 2.582 -19.040 0.788 -0.064 -0.101 H3 60D 42 60D H4 H4 H 0 1 N N N -52.800 -2.704 -21.563 5.204 3.731 2.457 H4 60D 43 60D H5 H5 H 0 1 N N N -51.318 -3.475 -22.223 6.532 2.857 1.658 H5 60D 44 60D H6 H6 H 0 1 N N N -51.510 -3.272 -20.449 6.528 4.636 1.686 H6 60D 45 60D H7 H7 H 0 1 N N N -49.065 -0.567 -21.403 6.735 2.896 -0.832 H7 60D 46 60D H8 H8 H 0 1 N N N -49.299 -2.006 -20.354 5.550 3.798 -1.807 H8 60D 47 60D H9 H9 H 0 1 N N N -49.106 -2.209 -22.129 6.730 4.675 -0.804 H9 60D 48 60D H10 H10 H 0 1 N N N -51.210 -1.071 -22.534 4.494 4.653 0.268 H10 60D 49 60D H11 H11 H 0 1 N N N -55.637 2.717 -23.310 -0.096 5.147 -0.154 H11 60D 50 60D H12 H12 H 0 1 N N N -57.406 1.802 -24.741 -2.418 5.903 -0.021 H12 60D 51 60D H13 H13 H 0 1 N N N -57.739 0.439 -26.802 -4.798 5.208 -0.036 H13 60D 52 60D H14 H14 H 0 1 N N N -54.108 -1.822 -28.617 -1.761 -0.205 -0.312 H14 60D 53 60D H15 H15 H 0 1 N N N -52.517 -1.803 -24.634 -5.912 0.902 -0.235 H15 60D 54 60D H16 H16 H 0 1 N N N -52.394 -5.556 -25.857 -6.442 -1.601 2.043 H16 60D 55 60D H17 H17 H 0 1 N N N -50.831 -7.535 -25.209 -8.205 -3.354 2.542 H17 60D 56 60D H18 H18 H 0 1 N N N -49.456 -6.399 -24.997 -8.078 -3.975 0.810 H18 60D 57 60D H19 H19 H 0 1 N N N -50.805 -5.110 -23.146 -5.625 -4.503 1.180 H19 60D 58 60D H20 H20 H 0 1 N N N -52.181 -6.246 -23.358 -5.752 -3.882 2.912 H20 60D 59 60D H21 H21 H 0 1 N N N -51.089 -0.433 -16.606 5.795 -1.129 0.268 H21 60D 60 60D H22 H22 H 0 1 N N N -51.895 1.850 -14.845 4.200 -3.540 0.693 H22 60D 61 60D H23 H23 H 0 1 N N N -53.721 0.191 -14.728 4.155 -3.346 -1.764 H23 60D 62 60D H24 H24 H 0 1 N N N -52.540 -1.137 -14.467 5.925 -3.156 -1.798 H24 60D 63 60D H25 H25 H 0 1 N N N -53.038 1.240 -12.581 4.395 -5.598 -0.789 H25 60D 64 60D H26 H26 H 0 1 N N N -53.550 -0.459 -12.305 5.313 -5.490 -2.310 H26 60D 65 60D H27 H27 H 0 1 N N N -49.468 0.365 -12.286 5.621 -5.556 1.309 H27 60D 66 60D H28 H28 H 0 1 N N N -50.598 1.739 -12.533 7.394 -5.420 1.252 H28 60D 67 60D H29 H29 H 0 1 N N N -49.960 -0.515 -14.520 7.210 -3.113 0.399 H29 60D 68 60D H30 H30 H 0 1 N N N -49.537 1.224 -14.678 6.314 -3.273 1.930 H30 60D 69 # 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 60D C21 N22 DOUB Y N 1 60D C21 C20 SING Y N 2 60D N22 N23 SING Y N 3 60D O26 S25 DOUB N N 4 60D N17 C16 DOUB Y N 5 60D N17 C18 SING Y N 6 60D C20 C18 SING N N 7 60D C20 C24 DOUB Y N 8 60D N23 S25 SING N N 9 60D N23 C24 SING Y N 10 60D C16 C15 SING Y N 11 60D C18 N19 DOUB Y N 12 60D S25 C28 SING N N 13 60D S25 O27 DOUB N N 14 60D C28 C29 SING N N 15 60D C28 C30 SING N N 16 60D C15 C14 DOUB Y N 17 60D C29 C30 SING N N 18 60D N19 C14 SING Y N 19 60D C14 N13 SING N N 20 60D N13 C10 SING N N 21 60D C10 C9 DOUB Y N 22 60D C10 N11 SING Y N 23 60D C9 C8 SING Y N 24 60D C2 C3 SING N N 25 60D C2 C1 SING N N 26 60D C2 N4 SING N N 27 60D N11 C12 DOUB Y N 28 60D C8 N4 SING Y N 29 60D C8 C7 DOUB Y N 30 60D N4 C5 SING Y N 31 60D C12 C7 SING Y N 32 60D C7 C6 SING Y N 33 60D C5 C6 DOUB Y N 34 60D C6 C31 SING N N 35 60D C31 O32 DOUB N N 36 60D C31 N33 SING N N 37 60D N33 C34 SING N N 38 60D C34 C39 SING N N 39 60D C34 C35 SING N N 40 60D C39 C38 SING N N 41 60D C35 C36 SING N N 42 60D C36 O37 SING N N 43 60D C38 O37 SING N N 44 60D C5 H1 SING N N 45 60D C9 H2 SING N N 46 60D C12 H3 SING N N 47 60D C3 H4 SING N N 48 60D C3 H5 SING N N 49 60D C3 H6 SING N N 50 60D C1 H7 SING N N 51 60D C1 H8 SING N N 52 60D C1 H9 SING N N 53 60D C2 H10 SING N N 54 60D N13 H11 SING N N 55 60D C15 H12 SING N N 56 60D C16 H13 SING N N 57 60D C21 H14 SING N N 58 60D C24 H15 SING N N 59 60D C28 H16 SING N N 60 60D C29 H17 SING N N 61 60D C29 H18 SING N N 62 60D C30 H19 SING N N 63 60D C30 H20 SING N N 64 60D N33 H21 SING N N 65 60D C34 H22 SING N N 66 60D C35 H23 SING N N 67 60D C35 H24 SING N N 68 60D C36 H25 SING N N 69 60D C36 H26 SING N N 70 60D C38 H27 SING N N 71 60D C38 H28 SING N N 72 60D C39 H29 SING N N 73 60D C39 H30 SING N N 74 # 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 60D InChI InChI 1.03 "InChI=1S/C26H30N8O4S/c1-16(2)33-15-21(26(35)30-18-6-9-38-10-7-18)20-13-28-24(11-22(20)33)31-23-5-8-27-25(32-23)17-12-29-34(14-17)39(36,37)19-3-4-19/h5,8,11-16,18-19H,3-4,6-7,9-10H2,1-2H3,(H,30,35)(H,27,28,31,32)" 60D InChIKey InChI 1.03 DJHWPKSBDIEQGY-UHFFFAOYSA-N 60D SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cc(C(=O)NC2CCOCC2)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13" 60D SMILES CACTVS 3.385 "CC(C)n1cc(C(=O)NC2CCOCC2)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13" 60D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5)C(=O)NC6CCOCC6" 60D SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5)C(=O)NC6CCOCC6" # 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 60D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-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 60D "Create component" 2016-01-07 RCSB 60D "Initial release" 2016-09-07 RCSB #