data_P7B # _chem_comp.id P7B _chem_comp.name "1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N4 O3 S" _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 464.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7B _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 3P7B _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 P7B C1 C1 C 0 1 Y N N 49.038 27.200 -18.168 2.069 -2.595 -0.363 C1 P7B 1 P7B S2 S2 S 0 1 Y N N 50.099 28.271 -19.137 0.352 -2.344 -0.102 S2 P7B 2 P7B C3 C3 C 0 1 Y N N 51.281 28.564 -17.826 0.480 -0.665 -0.368 C3 P7B 3 P7B C4 C4 C 0 1 Y N N 50.776 27.858 -16.661 1.777 -0.316 -0.643 C4 P7B 4 P7B C5 C5 C 0 1 Y N N 49.573 27.056 -16.831 2.676 -1.449 -0.635 C5 P7B 5 P7B C6 C6 C 0 1 N N N 47.836 26.643 -18.754 2.760 -3.932 -0.283 C6 P7B 6 P7B C7 C7 C 0 1 N N N 48.210 25.403 -19.548 3.834 -3.886 0.805 C7 P7B 7 P7B C8 C8 C 0 1 N N N 46.799 26.367 -17.684 1.735 -5.016 0.057 C8 P7B 8 P7B C9 C9 C 0 1 N N N 47.253 27.626 -19.733 3.411 -4.250 -1.630 C9 P7B 9 P7B C10 C10 C 0 1 N N N 51.517 28.006 -15.343 2.206 1.059 -0.917 C10 P7B 10 P7B O11 O11 O 0 1 N N N 52.673 28.426 -15.341 1.784 1.643 -1.898 O11 P7B 11 P7B N12 N12 N 0 1 N N N 52.432 29.380 -17.914 -0.582 0.225 -0.313 N12 P7B 12 P7B C13 C13 C 0 1 N N N 52.656 30.217 -18.925 -1.822 -0.222 -0.033 C13 P7B 13 P7B O14 O14 O 0 1 N N N 51.772 30.464 -19.748 -2.010 -1.406 0.171 O14 P7B 14 P7B N15 N15 N 0 1 N N N 53.853 30.789 -19.024 -2.854 0.643 0.020 N15 P7B 15 P7B C16 C16 C 0 1 Y N N 54.111 31.880 -19.885 -4.113 0.204 0.434 C16 P7B 16 P7B C17 C17 C 0 1 Y N N 53.297 33.076 -19.722 -4.230 -0.902 1.247 C17 P7B 17 P7B C18 C18 C 0 1 Y N N 53.613 34.258 -20.509 -5.481 -1.348 1.666 C18 P7B 18 P7B C19 C19 C 0 1 Y N N 54.735 34.228 -21.431 -6.620 -0.707 1.285 C19 P7B 19 P7B C20 C20 C 0 1 Y N N 55.537 33.026 -21.590 -6.543 0.426 0.456 C20 P7B 20 P7B C21 C21 C 0 1 Y N N 55.232 31.831 -20.816 -5.276 0.892 0.028 C21 P7B 21 P7B C22 C22 C 0 1 Y N N 56.622 33.046 -22.561 -7.702 1.108 0.047 C22 P7B 22 P7B C23 C23 C 0 1 Y N N 57.411 31.840 -22.744 -7.592 2.202 -0.756 C23 P7B 23 P7B C24 C24 C 0 1 Y N N 57.112 30.646 -21.968 -6.345 2.656 -1.181 C24 P7B 24 P7B C25 C25 C 0 1 Y N N 56.025 30.622 -21.000 -5.201 2.026 -0.796 C25 P7B 25 P7B N26 N26 N 0 1 N N N 50.912 27.730 -14.188 3.067 1.674 -0.084 N26 P7B 26 P7B C27 C27 C 0 1 N N N 49.533 28.220 -14.035 3.636 0.914 1.026 C27 P7B 27 P7B C28 C28 C 0 1 N N N 48.671 27.253 -13.266 5.153 0.796 0.848 C28 P7B 28 P7B N29 N29 N 0 1 N N N 48.871 27.336 -11.805 5.785 2.032 1.331 N29 P7B 29 P7B C30 C30 C 0 1 N N N 49.974 27.442 -11.061 5.673 3.169 0.637 C30 P7B 30 P7B C31 C31 C 0 1 N N N 51.251 27.975 -11.710 4.888 3.205 -0.654 C31 P7B 31 P7B C32 C32 C 0 1 N N N 51.643 27.232 -12.998 3.401 3.076 -0.329 C32 P7B 32 P7B O33 O33 O 0 1 N N N 49.937 27.129 -9.864 6.204 4.179 1.048 O33 P7B 33 P7B H5 H5 H 0 1 N N N 49.138 26.436 -16.061 3.735 -1.369 -0.829 H5 P7B 34 P7B H7 H7 H 0 1 N N N 47.305 24.969 -19.999 3.370 -3.659 1.765 H7 P7B 35 P7B H7A H7A H 0 1 N N N 48.920 25.677 -20.342 4.334 -4.853 0.863 H7A P7B 36 P7B H7B H7B H 0 1 N N N 48.675 24.665 -18.878 4.564 -3.114 0.563 H7B P7B 37 P7B H8 H8 H 0 1 N N N 45.895 25.945 -18.148 0.970 -5.049 -0.719 H8 P7B 38 P7B H8A H8A H 0 1 N N N 47.206 25.650 -16.956 2.235 -5.983 0.115 H8A P7B 39 P7B H8B H8B H 0 1 N N N 46.543 27.306 -17.171 1.271 -4.789 1.016 H8B P7B 40 P7B H9 H9 H 0 1 N N N 46.340 27.203 -20.178 4.141 -3.478 -1.872 H9 P7B 41 P7B H9A H9A H 0 1 N N N 47.006 28.562 -19.210 3.911 -5.217 -1.572 H9A P7B 42 P7B H9B H9B H 0 1 N N N 47.986 27.832 -20.527 2.646 -4.283 -2.406 H9B P7B 43 P7B HN12 HN12 H 0 0 N N N 53.111 29.326 -17.182 -0.432 1.169 -0.476 HN12 P7B 44 P7B HN15 HN15 H 0 0 N N N 54.602 30.432 -18.466 -2.722 1.571 -0.230 HN15 P7B 45 P7B H17 H17 H 0 1 N N N 52.471 33.086 -19.027 -3.342 -1.429 1.564 H17 P7B 46 P7B H18 H18 H 0 1 N N N 53.017 35.153 -20.408 -5.549 -2.218 2.303 H18 P7B 47 P7B H19 H19 H 0 1 N N N 54.976 35.110 -22.006 -7.581 -1.068 1.620 H19 P7B 48 P7B H22 H22 H 0 1 N N N 56.835 33.937 -23.132 -8.675 0.766 0.369 H22 P7B 49 P7B H23 H23 H 0 1 N N N 58.221 31.830 -23.458 -8.484 2.724 -1.068 H23 P7B 50 P7B H24 H24 H 0 1 N N N 57.710 29.758 -22.113 -6.285 3.526 -1.818 H24 P7B 51 P7B H25 H25 H 0 1 N N N 55.811 29.729 -20.431 -4.242 2.390 -1.133 H25 P7B 52 P7B H27 H27 H 0 1 N N N 49.558 29.176 -13.492 3.419 1.425 1.964 H27 P7B 53 P7B H27A H27A H 0 0 N N N 49.097 28.360 -15.035 3.195 -0.083 1.046 H27A P7B 54 P7B H28 H28 H 0 1 N N N 47.617 27.481 -13.484 5.524 -0.052 1.424 H28 P7B 55 P7B H28A H28A H 0 0 N N N 48.922 26.233 -13.591 5.387 0.654 -0.207 H28A P7B 56 P7B HN29 HN29 H 0 0 N N N 48.023 27.308 -11.275 6.287 2.023 2.161 HN29 P7B 57 P7B H31 H31 H 0 1 N N N 51.091 29.034 -11.961 5.070 4.149 -1.167 H31 P7B 58 P7B H31A H31A H 0 0 N N N 52.073 27.865 -10.988 5.194 2.375 -1.291 H31A P7B 59 P7B H32 H32 H 0 1 N N N 51.411 26.165 -12.868 2.814 3.448 -1.169 H32 P7B 60 P7B H32A H32A H 0 0 N N N 52.721 27.374 -13.167 3.175 3.664 0.561 H32A P7B 61 # 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 P7B C1 S2 SING Y N 1 P7B C1 C5 DOUB Y N 2 P7B C1 C6 SING N N 3 P7B S2 C3 SING Y N 4 P7B C3 C4 DOUB Y N 5 P7B C3 N12 SING N N 6 P7B C4 C5 SING Y N 7 P7B C4 C10 SING N N 8 P7B C6 C7 SING N N 9 P7B C6 C8 SING N N 10 P7B C6 C9 SING N N 11 P7B C10 O11 DOUB N N 12 P7B C10 N26 SING N N 13 P7B N12 C13 SING N N 14 P7B C13 O14 DOUB N N 15 P7B C13 N15 SING N N 16 P7B N15 C16 SING N N 17 P7B C16 C17 DOUB Y N 18 P7B C16 C21 SING Y N 19 P7B C17 C18 SING Y N 20 P7B C18 C19 DOUB Y N 21 P7B C19 C20 SING Y N 22 P7B C20 C21 DOUB Y N 23 P7B C20 C22 SING Y N 24 P7B C21 C25 SING Y N 25 P7B C22 C23 DOUB Y N 26 P7B C23 C24 SING Y N 27 P7B C24 C25 DOUB Y N 28 P7B N26 C27 SING N N 29 P7B N26 C32 SING N N 30 P7B C27 C28 SING N N 31 P7B C28 N29 SING N N 32 P7B N29 C30 SING N N 33 P7B C30 C31 SING N N 34 P7B C30 O33 DOUB N N 35 P7B C31 C32 SING N N 36 P7B C5 H5 SING N N 37 P7B C7 H7 SING N N 38 P7B C7 H7A SING N N 39 P7B C7 H7B SING N N 40 P7B C8 H8 SING N N 41 P7B C8 H8A SING N N 42 P7B C8 H8B SING N N 43 P7B C9 H9 SING N N 44 P7B C9 H9A SING N N 45 P7B C9 H9B SING N N 46 P7B N12 HN12 SING N N 47 P7B N15 HN15 SING N N 48 P7B C17 H17 SING N N 49 P7B C18 H18 SING N N 50 P7B C19 H19 SING N N 51 P7B C22 H22 SING N N 52 P7B C23 H23 SING N N 53 P7B C24 H24 SING N N 54 P7B C25 H25 SING N N 55 P7B C27 H27 SING N N 56 P7B C27 H27A SING N N 57 P7B C28 H28 SING N N 58 P7B C28 H28A SING N N 59 P7B N29 HN29 SING N N 60 P7B C31 H31 SING N N 61 P7B C31 H31A SING N N 62 P7B C32 H32 SING N N 63 P7B C32 H32A SING N N 64 # 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 P7B SMILES ACDLabs 12.01 "O=C(Nc2sc(cc2C(=O)N1CCC(=O)NCC1)C(C)(C)C)Nc4c3ccccc3ccc4" P7B SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CCNC(=O)CC4" P7B SMILES CACTVS 3.370 "CC(C)(C)c1sc(NC(=O)Nc2cccc3ccccc23)c(c1)C(=O)N4CCNC(=O)CC4" P7B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C(=O)N4CCC(=O)NCC4" P7B SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc3c2cccc3)C(=O)N4CCC(=O)NCC4" P7B InChI InChI 1.03 "InChI=1S/C25H28N4O3S/c1-25(2,3)20-15-18(23(31)29-13-11-21(30)26-12-14-29)22(33-20)28-24(32)27-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H,26,30)(H2,27,28,32)" P7B InChIKey InChI 1.03 SNHWMEWYAPKRQL-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 P7B "SYSTEMATIC NAME" ACDLabs 12.01 "1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea" P7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-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 P7B "Create component" 2010-10-13 RCSB P7B "Modify aromatic_flag" 2011-06-04 RCSB P7B "Modify descriptor" 2011-06-04 RCSB #