data_YCU # _chem_comp.id YCU _chem_comp.name "1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RO5207315 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 457.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YCU _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 2Y5K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 YCU S1 S1 S 0 1 N N N 21.671 2.467 44.669 -1.224 2.833 -1.139 S1 YCU 1 YCU C2 C2 C 0 1 Y N N 21.411 3.522 46.046 -2.156 1.696 -0.166 C2 YCU 2 YCU N3 N3 N 0 1 N N N 23.250 1.974 44.543 0.256 2.999 -0.416 N3 YCU 3 YCU S4 S4 S 0 1 Y N N 21.116 2.880 47.643 -2.184 -0.048 -0.394 S4 YCU 4 YCU C5 C5 C 0 1 N N N 24.234 2.734 44.025 1.095 1.947 -0.349 C5 YCU 5 YCU C6 C6 C 0 1 Y N N 26.619 2.688 43.468 3.125 0.970 0.404 C6 YCU 6 YCU C7 C7 C 0 1 Y N N 28.807 2.181 42.883 3.515 -1.278 0.020 C7 YCU 7 YCU C8 C8 C 0 1 Y N N 21.379 4.851 46.076 -2.943 2.026 0.859 C8 YCU 8 YCU N9 N9 N 0 1 Y N N 27.634 1.844 43.385 2.763 -0.195 -0.112 N9 YCU 9 YCU C10 C10 C 0 1 Y N N 20.986 4.499 48.299 -3.302 -0.235 0.951 C10 YCU 10 YCU N11 N11 N 0 1 N N N 25.452 2.161 43.999 2.300 2.082 0.240 N11 YCU 11 YCU N12 N12 N 0 1 N N N 29.866 1.258 42.855 3.093 -2.483 -0.541 N12 YCU 12 YCU C13 C13 C 0 1 Y N N 21.143 5.395 47.327 -3.576 0.961 1.475 C13 YCU 13 YCU C14 C14 C 0 1 N N N 29.759 -0.004 43.334 1.990 -2.516 -1.314 C14 YCU 14 YCU C15 C15 C 0 1 Y N N 26.709 3.975 42.961 4.312 1.095 1.111 C15 YCU 15 YCU C16 C16 C 0 1 Y N N 28.977 3.462 42.369 4.712 -1.229 0.718 C16 YCU 16 YCU O17 O17 O 0 1 N N N 20.973 1.273 45.005 -0.992 2.195 -2.388 O17 YCU 17 YCU O18 O18 O 0 1 N N N 21.443 3.169 43.462 -1.874 4.091 -1.018 O18 YCU 18 YCU C19 C19 C 0 1 Y N N 27.920 4.373 42.409 5.125 -0.022 1.274 C19 YCU 19 YCU O20 O20 O 0 1 N N N 24.024 3.871 43.637 0.766 0.876 -0.820 O20 YCU 20 YCU O21 O21 O 0 1 N N N 30.712 -0.750 43.274 1.310 -1.516 -1.447 O21 YCU 21 YCU N22 N22 N 0 1 N N N 28.613 -0.457 43.871 1.639 -3.657 -1.939 N22 YCU 22 YCU C23 C23 C 0 1 N N N 20.695 4.813 49.742 -3.860 -1.546 1.440 C23 YCU 23 YCU O24 O24 O 0 1 N N N 28.102 5.614 41.904 6.294 0.064 1.959 O24 YCU 24 YCU C25 C25 C 0 1 N N N 21.075 6.888 47.575 -4.503 1.138 2.649 C25 YCU 25 YCU O26 O26 O 0 1 N N N 19.235 4.144 51.543 -5.692 -3.098 1.162 O26 YCU 26 YCU C27 C27 C 0 1 N N N 19.401 4.086 50.124 -5.162 -1.854 0.698 C27 YCU 27 YCU C28 C28 C 0 1 N N N 28.503 -1.828 44.381 0.440 -3.694 -2.779 C28 YCU 28 YCU C29 C29 C 0 1 N N N 29.201 5.747 41.008 7.065 -1.133 2.078 C29 YCU 29 YCU C30 C30 C 0 1 N N N 18.918 2.891 52.171 -6.915 -3.481 0.530 C30 YCU 30 YCU H3 H3 H 0 1 N N N 23.485 1.059 44.871 0.519 3.854 -0.040 H3 YCU 31 YCU H8 H8 H 0 1 N N N 21.525 5.458 45.195 -3.075 3.048 1.184 H8 YCU 32 YCU H11 H11 H 0 1 N N N 25.523 1.252 44.409 2.593 2.954 0.549 H11 YCU 33 YCU H15 H15 H 0 1 N N N 25.864 4.647 42.994 4.602 2.048 1.528 H15 YCU 34 YCU H12 H12 H 0 1 N N N 30.740 1.547 42.463 3.594 -3.297 -0.375 H12 YCU 35 YCU H16 H16 H 0 1 N N N 29.925 3.751 41.940 5.321 -2.115 0.822 H16 YCU 36 YCU H231 H231 H 0 0 N N N 21.524 4.468 50.378 -3.138 -2.341 1.253 H231 YCU 37 YCU H232 H232 H 0 0 N N N 20.583 5.898 49.885 -4.058 -1.480 2.510 H232 YCU 38 YCU H251 H251 H 0 0 N N N 21.059 7.080 48.658 -5.522 1.281 2.290 H251 YCU 39 YCU H252 H252 H 0 0 N N N 21.956 7.374 47.130 -4.462 0.251 3.281 H252 YCU 40 YCU H253 H253 H 0 0 N N N 20.161 7.294 47.117 -4.195 2.010 3.227 H253 YCU 41 YCU H22 H22 H 0 1 N N N 27.821 0.152 43.924 2.181 -4.455 -1.832 H22 YCU 42 YCU H281 H281 H 0 0 N N N 28.475 -2.533 43.537 0.541 -2.971 -3.589 H281 YCU 43 YCU H282 H282 H 0 0 N N N 29.371 -2.053 45.018 0.319 -4.693 -3.198 H282 YCU 44 YCU H283 H283 H 0 0 N N N 27.580 -1.927 44.971 -0.434 -3.444 -2.177 H283 YCU 45 YCU H271 H271 H 0 0 N N N 18.545 4.572 49.632 -5.884 -1.059 0.886 H271 YCU 46 YCU H272 H272 H 0 0 N N N 19.455 3.036 49.799 -4.964 -1.920 -0.371 H272 YCU 47 YCU H291 H291 H 0 0 N N N 28.829 5.781 39.973 6.479 -1.894 2.593 H291 YCU 48 YCU H292 H292 H 0 0 N N N 29.746 6.675 41.232 7.334 -1.492 1.084 H292 YCU 49 YCU H293 H293 H 0 0 N N N 29.876 4.887 41.126 7.972 -0.926 2.647 H293 YCU 50 YCU H301 H301 H 0 0 N N N 18.837 2.106 51.404 -7.673 -2.720 0.714 H301 YCU 51 YCU H302 H302 H 0 0 N N N 19.713 2.627 52.884 -6.753 -3.581 -0.543 H302 YCU 52 YCU H303 H303 H 0 0 N N N 17.961 2.981 52.706 -7.251 -4.435 0.937 H303 YCU 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 YCU S1 C2 SING N N 1 YCU S1 N3 SING N N 2 YCU S1 O17 DOUB N N 3 YCU S1 O18 DOUB N N 4 YCU C2 S4 SING Y N 5 YCU C2 C8 DOUB Y N 6 YCU N3 C5 SING N N 7 YCU S4 C10 SING Y N 8 YCU C5 N11 SING N N 9 YCU C5 O20 DOUB N N 10 YCU C6 N9 DOUB Y N 11 YCU C6 N11 SING N N 12 YCU C6 C15 SING Y N 13 YCU C7 N9 SING Y N 14 YCU C7 N12 SING N N 15 YCU C7 C16 DOUB Y N 16 YCU C8 C13 SING Y N 17 YCU C10 C13 DOUB Y N 18 YCU C10 C23 SING N N 19 YCU N12 C14 SING N N 20 YCU C13 C25 SING N N 21 YCU C14 O21 DOUB N N 22 YCU C14 N22 SING N N 23 YCU C15 C19 DOUB Y N 24 YCU C16 C19 SING Y N 25 YCU C19 O24 SING N N 26 YCU N22 C28 SING N N 27 YCU C23 C27 SING N N 28 YCU O24 C29 SING N N 29 YCU O26 C27 SING N N 30 YCU O26 C30 SING N N 31 YCU N3 H3 SING N N 32 YCU C8 H8 SING N N 33 YCU N11 H11 SING N N 34 YCU C15 H15 SING N N 35 YCU N12 H12 SING N N 36 YCU C16 H16 SING N N 37 YCU C23 H231 SING N N 38 YCU C23 H232 SING N N 39 YCU C25 H251 SING N N 40 YCU C25 H252 SING N N 41 YCU C25 H253 SING N N 42 YCU N22 H22 SING N N 43 YCU C28 H281 SING N N 44 YCU C28 H282 SING N N 45 YCU C28 H283 SING N N 46 YCU C27 H271 SING N N 47 YCU C27 H272 SING N N 48 YCU C29 H291 SING N N 49 YCU C29 H292 SING N N 50 YCU C29 H293 SING N N 51 YCU C30 H301 SING N N 52 YCU C30 H302 SING N N 53 YCU C30 H303 SING N N 54 # # 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 YCU SMILES_CANONICAL CACTVS 3.352 "CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1" YCU SMILES CACTVS 3.352 "CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2sc(CCOC)c(C)c2)n1" YCU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC" YCU SMILES "OpenEye OEToolkits" 1.6.1 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC" YCU InChI InChI 1.03 "InChI=1S/C17H23N5O6S2/c1-10-7-15(29-12(10)5-6-27-3)30(25,26)22-17(24)21-14-9-11(28-4)8-13(19-14)20-16(23)18-2/h7-9H,5-6H2,1-4H3,(H4,18,19,20,21,22,23,24)" YCU InChIKey InChI 1.03 ISWOCAVPQAAWOZ-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id YCU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "1-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-3-[4-methoxy-6-(methylcarbamoylamino)pyridin-2-yl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YCU "Create component" 2011-01-14 EBI YCU "Modify aromatic_flag" 2011-06-04 RCSB YCU "Modify descriptor" 2011-06-04 RCSB YCU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YCU _pdbx_chem_comp_synonyms.name RO5207315 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##