data_P78 # _chem_comp.id P78 _chem_comp.name "1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-14 _chem_comp.pdbx_modified_date 2011-10-07 _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 485.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P78 _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 3P78 _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 P78 C1 C1 C 0 1 Y N N 48.953 27.110 -18.086 1.682 -2.512 0.038 C1 P78 1 P78 O1 O1 O 0 1 N N N 52.135 31.168 -11.486 6.138 2.656 -1.519 O1 P78 2 P78 S1 S1 S 0 1 N N N 51.436 29.597 -11.827 6.192 1.759 -0.418 S1 P78 3 P78 C2 C2 C 0 1 Y N N 57.702 31.439 -21.910 -7.498 2.170 -0.940 C2 P78 4 P78 S2 S2 S 0 1 Y N N 50.129 27.999 -19.095 -0.022 -2.103 -0.037 S2 P78 5 P78 C3 C3 C 0 1 Y N N 51.307 28.331 -17.787 0.275 -0.470 0.349 C3 P78 6 P78 C4 C4 C 0 1 Y N N 50.734 27.702 -16.597 1.617 -0.250 0.525 C4 P78 7 P78 C5 C5 C 0 1 Y N N 49.442 27.045 -16.717 2.410 -1.446 0.340 C5 P78 8 P78 C6 C6 C 0 1 N N N 47.713 26.565 -18.618 2.243 -3.890 -0.204 C6 P78 9 P78 C7 C7 C 0 1 N N N 48.051 25.277 -19.273 2.983 -4.366 1.048 C7 P78 10 P78 C8 C8 C 0 1 N N N 46.632 26.424 -17.578 1.100 -4.857 -0.519 C8 P78 11 P78 C9 C9 C 0 1 N N N 47.192 27.370 -19.757 3.215 -3.845 -1.385 C9 P78 12 P78 C10 C10 C 0 1 N N N 51.654 27.652 -15.372 2.188 1.057 0.865 C10 P78 13 P78 C11 C11 C 0 1 Y N N 56.495 33.998 -22.613 -8.334 -0.315 0.029 C11 P78 14 P78 O11 O11 O 0 1 N N N 52.870 27.675 -15.514 1.724 1.702 1.787 O11 P78 15 P78 C12 C12 C 0 1 Y N N 57.744 33.568 -23.253 -9.220 0.553 -0.531 C12 P78 16 P78 N12 N12 N 0 1 N N N 52.530 29.063 -17.761 -0.705 0.504 0.467 N12 P78 17 P78 C13 C13 C 0 1 N N N 52.834 29.917 -18.736 -2.000 0.184 0.273 C13 P78 18 P78 C14 C14 C 0 1 Y N N 58.349 32.286 -22.910 -8.803 1.793 -1.014 C14 P78 19 P78 O14 O14 O 0 1 N N N 52.033 30.123 -19.656 -2.308 -0.959 -0.006 O14 P78 20 P78 N15 N15 N 0 1 N N N 54.014 30.542 -18.700 -2.952 1.130 0.388 N15 P78 21 P78 C16 C16 C 0 1 Y N N 54.482 31.366 -19.751 -4.303 0.778 0.293 C16 P78 22 P78 C17 C17 C 0 1 Y N N 53.846 32.618 -20.148 -4.730 -0.464 0.776 C17 P78 23 P78 C18 C18 C 0 1 Y N N 54.522 33.503 -21.087 -6.036 -0.833 0.697 C18 P78 24 P78 C19 C19 C 0 1 Y N N 55.829 33.128 -21.633 -6.977 0.040 0.124 C19 P78 25 P78 C20 C20 C 0 1 Y N N 56.450 31.855 -21.274 -6.553 1.300 -0.368 C20 P78 26 P78 C21 C21 C 0 1 Y N N 55.775 30.979 -20.323 -5.198 1.657 -0.274 C21 P78 27 P78 N26 N26 N 0 1 N N N 51.162 27.586 -14.141 3.226 1.543 0.156 N26 P78 28 P78 C27 C27 C 0 1 N N N 49.921 28.305 -13.782 3.867 2.791 0.574 C27 P78 29 P78 C28 C28 C 0 1 N N N 50.243 29.684 -13.200 5.315 2.509 0.985 C28 P78 30 P78 C31 C31 C 0 1 N N N 52.732 28.509 -12.474 5.132 0.329 -0.780 C31 P78 31 P78 C32 C32 C 0 1 N N N 52.164 27.244 -13.100 3.701 0.819 -1.023 C32 P78 32 P78 O33 O33 O 0 1 N N N 50.571 28.724 -10.573 7.455 1.289 0.034 O33 P78 33 P78 H2 H2 H 0 1 N N N 58.152 30.496 -21.637 -7.188 3.132 -1.322 H2 P78 34 P78 H5 H5 H 0 1 N N N 48.916 26.573 -15.900 3.485 -1.468 0.439 H5 P78 35 P78 H7 H7 H 0 1 N N N 47.139 24.827 -19.692 2.291 -4.397 1.890 H7 P78 36 P78 H7A H7A H 0 1 N N N 48.775 25.456 -20.081 3.388 -5.362 0.874 H7A P78 37 P78 H7B H7B H 0 1 N N N 48.490 24.593 -18.532 3.797 -3.677 1.273 H7B P78 38 P78 H8 H8 H 0 1 N N N 45.726 26.009 -18.044 0.573 -4.518 -1.411 H8 P78 39 P78 H8A H8A H 0 1 N N N 46.976 25.749 -16.781 1.506 -5.854 -0.694 H8A P78 40 P78 H8B H8B H 0 1 N N N 46.404 27.411 -17.150 0.408 -4.889 0.322 H8B P78 41 P78 H9 H9 H 0 1 N N N 46.257 26.923 -20.126 4.029 -3.156 -1.160 H9 P78 42 P78 H9A H9A H 0 1 N N N 46.998 28.399 -19.420 3.620 -4.842 -1.559 H9A P78 43 P78 H9B H9B H 0 1 N N N 47.936 27.384 -20.567 2.687 -3.507 -2.276 H9B P78 44 P78 H11 H11 H 0 1 N N N 56.064 34.956 -22.863 -8.672 -1.271 0.400 H11 P78 45 P78 H12 H12 H 0 1 N N N 58.219 34.206 -23.984 -10.262 0.278 -0.602 H12 P78 46 P78 HN12 HN12 H 0 0 N N N 53.167 28.933 -17.001 -0.459 1.416 0.689 HN12 P78 47 P78 H14 H14 H 0 1 N N N 59.263 31.967 -23.389 -9.526 2.463 -1.454 H14 P78 48 P78 HN15 HN15 H 0 0 N N N 54.593 30.422 -17.894 -2.702 2.055 0.536 HN15 P78 49 P78 H17 H17 H 0 1 N N N 52.880 32.887 -19.748 -4.012 -1.140 1.218 H17 P78 50 P78 H18 H18 H 0 1 N N N 54.060 34.434 -21.380 -6.350 -1.795 1.074 H18 P78 51 P78 H21 H21 H 0 1 N N N 56.230 30.041 -20.039 -4.861 2.614 -0.644 H21 P78 52 P78 H27 H27 H 0 1 N N N 49.305 28.431 -14.685 3.856 3.500 -0.255 H27 P78 53 P78 H27A H27A H 0 0 N N N 49.370 27.718 -13.032 3.325 3.213 1.420 H27A P78 54 P78 H28 H28 H 0 1 N N N 49.311 30.131 -12.824 5.327 1.822 1.832 H28 P78 55 P78 H28A H28A H 0 0 N N N 50.673 30.308 -13.997 5.804 3.443 1.264 H28A P78 56 P78 H31 H31 H 0 1 N N N 53.297 29.057 -13.243 5.500 -0.181 -1.671 H31 P78 57 P78 H31A H31A H 0 0 N N N 53.394 28.222 -11.644 5.144 -0.357 0.066 H31A P78 58 P78 H32 H32 H 0 1 N N N 51.680 26.640 -12.318 3.052 -0.036 -1.212 H32 P78 59 P78 H32A H32A H 0 0 N N N 52.982 26.671 -13.561 3.687 1.483 -1.888 H32A P78 60 # 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 P78 C1 S2 SING Y N 1 P78 C1 C5 DOUB Y N 2 P78 C1 C6 SING N N 3 P78 O1 S1 DOUB N N 4 P78 S1 C28 SING N N 5 P78 S1 C31 SING N N 6 P78 S1 O33 DOUB N N 7 P78 C2 C14 DOUB Y N 8 P78 C2 C20 SING Y N 9 P78 S2 C3 SING Y N 10 P78 C3 C4 DOUB Y N 11 P78 C3 N12 SING N N 12 P78 C4 C5 SING Y N 13 P78 C4 C10 SING N N 14 P78 C6 C7 SING N N 15 P78 C6 C8 SING N N 16 P78 C6 C9 SING N N 17 P78 C10 O11 DOUB N N 18 P78 C10 N26 SING N N 19 P78 C11 C12 DOUB Y N 20 P78 C11 C19 SING Y N 21 P78 C12 C14 SING Y N 22 P78 N12 C13 SING N N 23 P78 C13 O14 DOUB N N 24 P78 C13 N15 SING N N 25 P78 N15 C16 SING N N 26 P78 C16 C17 DOUB Y N 27 P78 C16 C21 SING Y N 28 P78 C17 C18 SING Y N 29 P78 C18 C19 DOUB Y N 30 P78 C19 C20 SING Y N 31 P78 C20 C21 DOUB Y N 32 P78 N26 C27 SING N N 33 P78 N26 C32 SING N N 34 P78 C27 C28 SING N N 35 P78 C31 C32 SING N N 36 P78 C2 H2 SING N N 37 P78 C5 H5 SING N N 38 P78 C7 H7 SING N N 39 P78 C7 H7A SING N N 40 P78 C7 H7B SING N N 41 P78 C8 H8 SING N N 42 P78 C8 H8A SING N N 43 P78 C8 H8B SING N N 44 P78 C9 H9 SING N N 45 P78 C9 H9A SING N N 46 P78 C9 H9B SING N N 47 P78 C11 H11 SING N N 48 P78 C12 H12 SING N N 49 P78 N12 HN12 SING N N 50 P78 C14 H14 SING N N 51 P78 N15 HN15 SING N N 52 P78 C17 H17 SING N N 53 P78 C18 H18 SING N N 54 P78 C21 H21 SING N N 55 P78 C27 H27 SING N N 56 P78 C27 H27A SING N N 57 P78 C28 H28 SING N N 58 P78 C28 H28A SING N N 59 P78 C31 H31 SING N N 60 P78 C31 H31A SING N N 61 P78 C32 H32 SING N N 62 P78 C32 H32A SING N N 63 # 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 P78 SMILES ACDLabs 12.01 "O=C(Nc2sc(cc2C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C)Nc4cc3ccccc3cc4" P78 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1sc(NC(=O)Nc2ccc3ccccc3c2)c(c1)C(=O)N4CC[S](=O)(=O)CC4" P78 SMILES CACTVS 3.370 "CC(C)(C)c1sc(NC(=O)Nc2ccc3ccccc3c2)c(c1)C(=O)N4CC[S](=O)(=O)CC4" P78 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2ccc3ccccc3c2)C(=O)N4CCS(=O)(=O)CC4" P78 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2ccc3ccccc3c2)C(=O)N4CCS(=O)(=O)CC4" P78 InChI InChI 1.03 "InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-19(22(28)27-10-12-33(30,31)13-11-27)21(32-20)26-23(29)25-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29)" P78 InChIKey InChI 1.03 AKQQWIZLJKLJED-UHFFFAOYSA-N # 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 P78 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea" P78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)carbonyl]thiophen-2-yl]-3-naphthalen-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 P78 "Create component" 2010-10-14 RCSB P78 "Modify aromatic_flag" 2011-06-04 RCSB P78 "Modify descriptor" 2011-06-04 RCSB #