data_11M # _chem_comp.id 11M _chem_comp.name "1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 424.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11M _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 2ZEB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 11M C4 C4 C 0 1 Y N N 20.376 -78.588 -85.001 -5.677 -1.571 -0.861 C4 11M 1 11M C5 C5 C 0 1 Y N N 19.894 -77.967 -83.776 -6.224 -0.405 -1.352 C5 11M 2 11M C6 C6 C 0 1 Y N N 20.846 -77.471 -82.765 -5.544 0.793 -1.225 C6 11M 3 11M C8 C8 C 0 1 N N N 23.845 -79.650 -85.748 -2.715 -2.045 1.190 C8 11M 4 11M C10 C10 C 0 1 N N N 24.723 -77.186 -85.163 -1.296 -0.660 -0.359 C10 11M 5 11M C13 C13 C 0 1 N N N 26.372 -79.271 -83.717 -0.959 -0.020 2.503 C13 11M 6 11M C15 C15 C 0 1 N N N 24.132 -78.563 -84.730 -2.467 -0.638 0.615 C15 11M 7 11M C17 C17 C 0 1 N N N 27.762 -77.230 -83.379 1.289 0.542 1.715 C17 11M 8 11M C22 C22 C 0 1 Y N N 29.397 -73.645 -84.175 4.200 -0.607 -0.584 C22 11M 9 11M C24 C24 C 0 1 Y N N 30.701 -74.096 -86.419 5.083 1.692 -1.209 C24 11M 10 11M C26 C26 C 0 1 Y N N 30.465 -76.546 -87.328 3.911 3.550 -0.247 C26 11M 11 11M C1 C1 C 0 1 Y N N 22.285 -77.594 -82.967 -4.310 0.819 -0.601 C1 11M 12 11M C2 C2 C 0 1 Y N N 22.757 -78.193 -84.182 -3.761 -0.344 -0.107 C2 11M 13 11M C3 C3 C 0 1 Y N N 21.781 -78.707 -85.200 -4.433 -1.555 -0.235 C3 11M 14 11M O13 O13 O 0 1 N N N 22.563 -79.267 -86.300 -3.710 -2.579 0.297 O13 11M 15 11M C11 C11 C 0 1 N N N 26.243 -77.347 -85.407 -0.018 -1.050 0.392 C11 11M 16 11M N22 N22 N 0 1 N N N 26.888 -78.011 -84.249 0.146 -0.150 1.543 N22 11M 17 11M C14 C14 C 0 1 N N N 24.839 -79.207 -83.491 -2.232 0.362 1.739 C14 11M 18 11M O61 O61 O 0 1 N N N 28.194 -77.698 -82.377 1.376 1.362 2.614 O61 11M 19 11M C30 C30 C 0 1 N N N 20.291 -76.825 -81.482 -6.145 2.065 -1.766 C30 11M 20 11M N64 N64 N 0 1 N N N 20.291 -77.839 -80.428 -6.961 2.702 -0.725 N64 11M 21 11M C39 C39 C 0 1 Y N N 28.436 -75.979 -83.928 2.377 0.321 0.860 C39 11M 22 11M C41 C41 C 0 1 Y N N 29.297 -75.933 -85.208 3.153 1.331 0.283 C41 11M 23 11M C42 C42 C 0 1 Y N N 29.894 -74.430 -85.341 4.210 0.786 -0.554 C42 11M 24 11M S44 S44 S 0 1 Y N N 28.464 -74.593 -83.226 2.953 -1.259 0.370 S44 11M 25 11M C25 C25 C 0 1 Y N N 31.021 -75.127 -87.444 4.924 3.030 -1.049 C25 11M 26 11M C27 C27 C 0 1 Y N N 29.592 -76.892 -86.169 3.042 2.738 0.407 C27 11M 27 11M S59 S59 S 0 1 N N N 29.760 -71.921 -83.818 5.342 -1.580 -1.508 S59 11M 28 11M C29 C29 C 0 1 N N N 31.012 -71.858 -82.493 4.753 -3.239 -1.089 C29 11M 29 11M H4 H4 H 0 1 N N N 19.682 -78.951 -85.744 -6.217 -2.502 -0.959 H4 11M 30 11M H5 H5 H 0 1 N N N 18.832 -77.869 -83.606 -7.189 -0.426 -1.837 H5 11M 31 11M H8 H8 H 0 1 N N N 24.623 -79.690 -86.525 -1.804 -2.643 1.156 H8 11M 32 11M H8A H8A H 0 1 N N N 23.834 -80.656 -85.304 -3.101 -1.985 2.207 H8A 11M 33 11M H10 H10 H 0 1 N N N 24.233 -76.848 -86.088 -1.492 -1.388 -1.146 H10 11M 34 11M H10A H10A H 0 0 N N N 24.550 -76.441 -84.372 -1.172 0.328 -0.801 H10A 11M 35 11M H13 H13 H 0 1 N N N 26.591 -80.075 -84.435 -1.111 -0.969 3.016 H13 11M 36 11M H13A H13A H 0 0 N N N 26.857 -79.462 -82.748 -0.722 0.758 3.229 H13A 11M 37 11M H24 H24 H 0 1 N N N 31.094 -73.095 -86.514 5.877 1.316 -1.837 H24 11M 38 11M H26 H26 H 0 1 N N N 30.701 -77.289 -88.076 3.816 4.620 -0.143 H26 11M 39 11M H1 H1 H 0 1 N N N 22.980 -77.242 -82.219 -3.776 1.753 -0.501 H1 11M 40 11M H11 H11 H 0 1 N N N 26.401 -77.959 -86.307 -0.098 -2.079 0.741 H11 11M 41 11M H11A H11A H 0 0 N N N 26.690 -76.351 -85.540 0.841 -0.952 -0.273 H11A 11M 42 11M H14 H14 H 0 1 N N N 24.453 -80.226 -83.344 -3.083 0.349 2.420 H14 11M 43 11M H14A H14A H 0 0 N N N 24.634 -78.592 -82.602 -2.118 1.361 1.319 H14A 11M 44 11M H30 H30 H 0 1 N N N 20.924 -75.975 -81.186 -5.347 2.743 -2.069 H30 11M 45 11M H30A H30A H 0 0 N N N 19.270 -76.453 -81.653 -6.771 1.833 -2.628 H30A 11M 46 11M HN64 HN64 H 0 0 N N N 20.291 -78.750 -80.841 -7.375 3.558 -1.063 HN64 11M 47 11M HN6A HN6A H 0 0 N N N 21.108 -77.730 -79.861 -7.668 2.069 -0.381 HN6A 11M 48 11M H25 H25 H 0 1 N N N 31.654 -74.869 -88.280 5.597 3.706 -1.555 H25 11M 49 11M H27 H27 H 0 1 N N N 29.189 -77.890 -86.077 2.265 3.165 1.023 H27 11M 50 11M H29 H29 H 0 1 N N N 32.018 -71.845 -82.938 4.816 -3.386 -0.011 H29 11M 51 11M H29A H29A H 0 0 N N N 30.865 -70.948 -81.893 3.717 -3.349 -1.410 H29A 11M 52 11M H29B H29B H 0 0 N N N 30.908 -72.743 -81.848 5.370 -3.982 -1.594 H29B 11M 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 11M C4 C5 DOUB Y N 1 11M C4 C3 SING Y N 2 11M C5 C6 SING Y N 3 11M C6 C1 DOUB Y N 4 11M C6 C30 SING N N 5 11M C8 C15 SING N N 6 11M C8 O13 SING N N 7 11M C10 C15 SING N N 8 11M C10 C11 SING N N 9 11M C13 N22 SING N N 10 11M C13 C14 SING N N 11 11M C15 C2 SING N N 12 11M C15 C14 SING N N 13 11M C17 N22 SING N N 14 11M C17 O61 DOUB N N 15 11M C17 C39 SING N N 16 11M C22 C42 DOUB Y N 17 11M C22 S44 SING Y N 18 11M C22 S59 SING N N 19 11M C24 C42 SING Y N 20 11M C24 C25 DOUB Y N 21 11M C26 C25 SING Y N 22 11M C26 C27 DOUB Y N 23 11M C1 C2 SING Y N 24 11M C2 C3 DOUB Y N 25 11M C3 O13 SING N N 26 11M C11 N22 SING N N 27 11M C30 N64 SING N N 28 11M C39 C41 DOUB Y N 29 11M C39 S44 SING Y N 30 11M C41 C42 SING Y N 31 11M C41 C27 SING Y N 32 11M S59 C29 SING N N 33 11M C4 H4 SING N N 34 11M C5 H5 SING N N 35 11M C8 H8 SING N N 36 11M C8 H8A SING N N 37 11M C10 H10 SING N N 38 11M C10 H10A SING N N 39 11M C13 H13 SING N N 40 11M C13 H13A SING N N 41 11M C24 H24 SING N N 42 11M C26 H26 SING N N 43 11M C1 H1 SING N N 44 11M C11 H11 SING N N 45 11M C11 H11A SING N N 46 11M C14 H14 SING N N 47 11M C14 H14A SING N N 48 11M C30 H30 SING N N 49 11M C30 H30A SING N N 50 11M N64 HN64 SING N N 51 11M N64 HN6A SING N N 52 11M C25 H25 SING N N 53 11M C27 H27 SING N N 54 11M C29 H29 SING N N 55 11M C29 H29A SING N N 56 11M C29 H29B SING N N 57 # 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 11M SMILES ACDLabs 10.04 "O=C(c1sc(SC)c2ccccc12)N5CCC3(c4cc(ccc4OC3)CN)CC5" 11M SMILES_CANONICAL CACTVS 3.341 "CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15" 11M SMILES CACTVS 3.341 "CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15" 11M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN" 11M SMILES "OpenEye OEToolkits" 1.5.0 "CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN" 11M InChI InChI 1.03 "InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3" 11M InChIKey InChI 1.03 VCUDZTCDUDDJGG-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 11M "SYSTEMATIC NAME" ACDLabs 10.04 "1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine" 11M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfanyl-2-benzothiophen-1-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 11M "Create component" 2008-01-10 PDBJ 11M "Modify aromatic_flag" 2011-06-04 RCSB 11M "Modify descriptor" 2011-06-04 RCSB #