data_P7A # _chem_comp.id P7A _chem_comp.name "1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-13 _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 457.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7A _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 3P7A _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 P7A C1 C1 C 0 1 N N N 49.893 32.282 -18.567 1.419 -0.235 -0.252 C1 P7A 1 P7A N1 N1 N 0 1 N N N 48.564 31.123 -14.721 -2.682 0.739 0.314 N1 P7A 2 P7A O1 O1 O 0 1 N N N 48.925 32.748 -19.178 1.673 -1.390 -0.535 O1 P7A 3 P7A S1 S1 S 0 1 Y N N 46.697 29.387 -15.791 -3.099 -2.039 0.371 S1 P7A 4 P7A C2 C2 C 0 1 Y N N 48.150 30.444 -15.892 -2.156 -0.558 0.271 C2 P7A 5 P7A N2 N2 N 0 1 N N N 51.123 32.750 -18.793 2.400 0.688 -0.241 N2 P7A 6 P7A O2 O2 O 0 1 N N N 49.851 32.934 -10.548 -4.464 4.592 0.223 O2 P7A 7 P7A S2 S2 S 0 1 N N N 49.595 31.687 -11.767 -4.364 3.259 -0.259 S2 P7A 8 P7A C3 C3 C 0 1 Y N N 51.476 33.872 -19.586 3.724 0.302 -0.458 C3 P7A 9 P7A O3 O3 O 0 1 N N N 50.137 30.104 -11.211 -5.226 2.830 -1.304 O3 P7A 10 P7A C4 C4 C 0 1 Y N N 52.712 33.891 -20.365 4.784 1.047 0.103 C4 P7A 11 P7A C5 C5 C 0 1 Y N N 53.159 35.133 -20.992 6.120 0.636 -0.130 C5 P7A 12 P7A C6 C6 C 0 1 Y N N 52.346 36.335 -20.877 6.366 -0.504 -0.913 C6 P7A 13 P7A C7 C7 C 0 1 Y N N 51.098 36.313 -20.131 5.325 -1.204 -1.441 C7 P7A 14 P7A C8 C8 C 0 1 Y N N 50.673 35.083 -19.479 4.008 -0.814 -1.215 C8 P7A 15 P7A N9 N9 N 0 1 N N N 49.734 31.298 -17.671 0.154 0.123 0.045 N9 P7A 16 P7A C10 C10 C 0 1 Y N N 48.557 30.607 -17.285 -0.853 -0.863 0.147 C10 P7A 17 P7A C13 C13 C 0 1 Y N N 46.578 29.186 -17.595 -1.643 -3.015 0.237 C13 P7A 18 P7A C14 C14 C 0 1 Y N N 47.678 29.914 -18.223 -0.576 -2.223 0.129 C14 P7A 19 P7A C16 C16 C 0 1 N N N 45.481 28.536 -18.311 -1.606 -4.522 0.243 C16 P7A 20 P7A C17 C17 C 0 1 N N N 44.946 29.477 -19.371 -0.756 -5.006 1.420 C17 P7A 21 P7A C18 C18 C 0 1 N N N 44.310 28.169 -17.420 -3.029 -5.067 0.384 C18 P7A 22 P7A C19 C19 C 0 1 N N N 45.949 27.265 -19.010 -0.995 -5.023 -1.067 C19 P7A 23 P7A C20 C20 C 0 1 N N N 50.015 31.209 -14.482 -4.096 0.719 0.696 C20 P7A 24 P7A C21 C21 C 0 1 N N N 50.362 32.164 -13.345 -4.534 2.117 1.145 C21 P7A 25 P7A C23 C23 C 0 1 N N N 47.890 31.605 -12.358 -2.642 2.947 -0.754 C23 P7A 26 P7A C24 C24 C 0 1 N N N 47.757 30.681 -13.561 -2.455 1.439 -0.952 C24 P7A 27 P7A C31 C31 C 0 1 Y N N 53.479 32.678 -20.620 4.539 2.187 0.884 C31 P7A 28 P7A C32 C32 C 0 1 Y N N 54.662 32.716 -21.475 5.586 2.881 1.409 C32 P7A 29 P7A C33 C33 C 0 1 Y N N 55.109 33.973 -22.066 6.900 2.478 1.181 C33 P7A 30 P7A C34 C34 C 0 1 Y N N 54.357 35.199 -21.821 7.175 1.378 0.429 C34 P7A 31 P7A HN2 HN2 H 0 1 N N N 51.876 32.257 -18.357 2.187 1.621 -0.083 HN2 P7A 32 P7A H6 H6 H 0 1 N N N 52.672 37.250 -21.349 7.381 -0.825 -1.096 H6 P7A 33 P7A H7 H7 H 0 1 N N N 50.491 37.203 -20.061 5.523 -2.079 -2.043 H7 P7A 34 P7A H8 H8 H 0 1 N N N 49.755 35.068 -18.911 3.200 -1.389 -1.642 H8 P7A 35 P7A HN9 HN9 H 0 1 N N N 50.570 31.008 -17.205 -0.065 1.057 0.188 HN9 P7A 36 P7A H14 H14 H 0 1 N N N 47.829 29.938 -19.292 0.428 -2.610 0.034 H14 P7A 37 P7A H17 H17 H 0 1 N N N 44.121 28.990 -19.911 -1.190 -4.649 2.353 H17 P7A 38 P7A H17A H17A H 0 0 N N N 44.579 30.397 -18.893 -0.729 -6.095 1.424 H17A P7A 39 P7A H17B H17B H 0 0 N N N 45.750 29.727 -20.079 0.258 -4.618 1.319 H17B P7A 40 P7A H18 H18 H 0 1 N N N 43.527 27.687 -18.023 -3.634 -4.722 -0.454 H18 P7A 41 P7A H18A H18A H 0 0 N N N 44.649 27.475 -16.637 -3.002 -6.156 0.389 H18A P7A 42 P7A H18B H18B H 0 0 N N N 43.905 29.079 -16.954 -3.463 -4.710 1.318 H18B P7A 43 P7A H19 H19 H 0 1 N N N 45.102 26.803 -19.537 0.018 -4.635 -1.168 H19 P7A 44 P7A H19A H19A H 0 0 N N N 46.739 27.514 -19.734 -0.968 -6.112 -1.062 H19A P7A 45 P7A H19B H19B H 0 0 N N N 46.345 26.561 -18.263 -1.601 -4.678 -1.905 H19B P7A 46 P7A H20 H20 H 0 1 N N N 50.386 30.207 -14.221 -4.698 0.408 -0.158 H20 P7A 47 P7A H20A H20A H 0 0 N N N 50.499 31.570 -15.401 -4.240 0.014 1.515 H20A P7A 48 P7A H21 H21 H 0 1 N N N 50.005 33.169 -13.615 -3.902 2.452 1.967 H21 P7A 49 P7A H21A H21A H 0 0 N N N 51.454 32.165 -13.214 -5.575 2.088 1.468 H21A P7A 50 P7A H23 H23 H 0 1 N N N 47.252 31.224 -11.547 -2.430 3.467 -1.689 H23 P7A 51 P7A H23A H23A H 0 0 N N N 47.568 32.615 -12.651 -1.968 3.300 0.025 H23A P7A 52 P7A H24 H24 H 0 1 N N N 46.700 30.658 -13.864 -1.439 1.243 -1.297 H24 P7A 53 P7A H24A H24A H 0 0 N N N 48.097 29.677 -13.265 -3.164 1.081 -1.697 H24A P7A 54 P7A H31 H31 H 0 1 N N N 53.170 31.744 -20.173 3.526 2.511 1.069 H31 P7A 55 P7A H32 H32 H 0 1 N N N 55.210 31.807 -21.672 5.395 3.758 2.010 H32 P7A 56 P7A H33 H33 H 0 1 N N N 55.995 33.996 -22.684 7.713 3.047 1.609 H33 P7A 57 P7A H34 H34 H 0 1 N N N 54.681 36.138 -22.246 8.198 1.077 0.260 H34 P7A 58 # 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 P7A C1 O1 DOUB N N 1 P7A C1 N2 SING N N 2 P7A C1 N9 SING N N 3 P7A N1 C2 SING N N 4 P7A N1 C20 SING N N 5 P7A N1 C24 SING N N 6 P7A S1 C2 SING Y N 7 P7A S1 C13 SING Y N 8 P7A C2 C10 DOUB Y N 9 P7A N2 C3 SING N N 10 P7A O2 S2 DOUB N N 11 P7A S2 O3 DOUB N N 12 P7A S2 C21 SING N N 13 P7A S2 C23 SING N N 14 P7A C3 C4 DOUB Y N 15 P7A C3 C8 SING Y N 16 P7A C4 C5 SING Y N 17 P7A C4 C31 SING Y N 18 P7A C5 C6 DOUB Y N 19 P7A C5 C34 SING Y N 20 P7A C6 C7 SING Y N 21 P7A C7 C8 DOUB Y N 22 P7A N9 C10 SING N N 23 P7A C10 C14 SING Y N 24 P7A C13 C14 DOUB Y N 25 P7A C13 C16 SING N N 26 P7A C16 C17 SING N N 27 P7A C16 C18 SING N N 28 P7A C16 C19 SING N N 29 P7A C20 C21 SING N N 30 P7A C23 C24 SING N N 31 P7A C31 C32 DOUB Y N 32 P7A C32 C33 SING Y N 33 P7A C33 C34 DOUB Y N 34 P7A N2 HN2 SING N N 35 P7A C6 H6 SING N N 36 P7A C7 H7 SING N N 37 P7A C8 H8 SING N N 38 P7A N9 HN9 SING N N 39 P7A C14 H14 SING N N 40 P7A C17 H17 SING N N 41 P7A C17 H17A SING N N 42 P7A C17 H17B SING N N 43 P7A C18 H18 SING N N 44 P7A C18 H18A SING N N 45 P7A C18 H18B SING N N 46 P7A C19 H19 SING N N 47 P7A C19 H19A SING N N 48 P7A C19 H19B SING N N 49 P7A C20 H20 SING N N 50 P7A C20 H20A SING N N 51 P7A C21 H21 SING N N 52 P7A C21 H21A SING N N 53 P7A C23 H23 SING N N 54 P7A C23 H23A SING N N 55 P7A C24 H24 SING N N 56 P7A C24 H24A SING N N 57 P7A C31 H31 SING N N 58 P7A C32 H32 SING N N 59 P7A C33 H33 SING N N 60 P7A C34 H34 SING N N 61 # 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 P7A SMILES ACDLabs 12.01 "O=S4(=O)CCN(c1sc(cc1NC(=O)Nc3c2ccccc2ccc3)C(C)(C)C)CC4" P7A SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1" P7A SMILES CACTVS 3.370 "CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1" P7A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4" P7A SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4" P7A InChI InChI 1.03 "InChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27)" P7A InChIKey InChI 1.03 VRPGNWGNMYKKMF-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 P7A "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea" P7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-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 P7A "Create component" 2010-10-13 RCSB P7A "Modify aromatic_flag" 2011-06-04 RCSB P7A "Modify descriptor" 2011-06-04 RCSB #