data_NS6 # _chem_comp.id NS6 _chem_comp.name "(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 2009-04-27 _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 413.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NS6 _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 3H6V _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 NS6 C2 C2 C 0 1 N N N 75.829 18.165 41.153 -5.866 1.084 1.375 C2 NS6 1 NS6 C3 C3 C 0 1 N N N 75.901 16.788 40.484 -7.329 0.616 1.181 C3 NS6 2 NS6 C4 C4 C 0 1 N N N 74.551 16.679 39.774 -7.232 -0.500 0.121 C4 NS6 3 NS6 C5 C5 C 0 1 N N N 73.641 17.132 40.916 -5.794 -1.044 0.186 C5 NS6 4 NS6 C1 C1 C 0 1 N N N 74.329 18.451 41.271 -5.068 -0.240 1.284 C1 NS6 5 NS6 C6 C6 C 0 1 N N R 73.900 19.021 42.624 -3.619 0.035 0.877 C6 NS6 6 NS6 C9 C9 C 0 1 N N N 74.578 20.371 42.881 -2.857 -1.277 0.795 C9 NS6 7 NS6 N1 N1 N 0 1 N N N 72.438 19.177 42.621 -3.594 0.694 -0.443 N1 NS6 8 NS6 S1 S1 S 0 1 N N N 71.924 19.461 44.140 -2.090 1.193 -0.964 S1 NS6 9 NS6 O2 O2 O 0 1 N N N 70.496 19.917 44.115 -2.121 1.174 -2.384 O2 NS6 10 NS6 O1 O1 O 0 1 N N N 72.054 18.214 44.963 -1.753 2.343 -0.201 O1 NS6 11 NS6 C7 C7 C 0 1 Y N N 72.931 20.714 44.825 -0.989 -0.095 -0.460 C7 NS6 12 NS6 C10 C10 C 0 1 Y N N 72.534 21.379 45.979 0.332 -0.041 -0.870 C10 NS6 13 NS6 C8 C8 C 0 1 Y N N 74.125 21.025 44.188 -1.438 -1.132 0.329 C8 NS6 14 NS6 C13 C13 C 0 1 Y N N 74.930 22.023 44.736 -0.533 -2.114 0.722 C13 NS6 15 NS6 C12 C12 C 0 1 Y N N 74.544 22.696 45.887 0.784 -2.060 0.320 C12 NS6 16 NS6 C11 C11 C 0 1 Y N N 73.341 22.377 46.512 1.222 -1.023 -0.483 C11 NS6 17 NS6 S2 S2 S 0 1 N N N 72.831 23.226 47.955 2.903 -0.956 -1.009 S2 NS6 18 NS6 O3 O3 O 0 1 N N N 71.335 23.332 47.962 3.396 -2.287 -0.948 O3 NS6 19 NS6 O4 O4 O 0 1 N N N 73.431 24.601 47.970 2.921 -0.174 -2.195 O4 NS6 20 NS6 N2 N2 N 0 1 N N N 73.322 22.394 49.268 3.739 -0.095 0.131 N2 NS6 21 NS6 C14 C14 C 0 1 N N N 72.257 21.474 49.695 4.361 -0.770 1.281 C14 NS6 22 NS6 C15 C15 C 0 1 N N N 72.713 20.700 50.933 5.825 -0.329 1.371 C15 NS6 23 NS6 N3 N3 N 0 1 N N N 73.020 21.648 52.014 5.891 1.138 1.403 N3 NS6 24 NS6 C18 C18 C 0 1 N N N 73.440 20.911 53.215 7.261 1.599 1.661 C18 NS6 25 NS6 C16 C16 C 0 1 N N N 74.098 22.551 51.588 5.365 1.722 0.161 C16 NS6 26 NS6 C17 C17 C 0 1 N N N 73.644 23.333 50.353 3.886 1.364 0.018 C17 NS6 27 NS6 H2 H2 H 0 1 N N N 76.311 18.153 42.142 -5.571 1.769 0.580 H2 NS6 28 NS6 H2A H2A H 0 1 N N N 76.358 18.938 40.576 -5.733 1.549 2.352 H2A NS6 29 NS6 H3 H3 H 0 1 N N N 76.739 16.724 39.775 -7.731 0.221 2.115 H3 NS6 30 NS6 H3A H3A H 0 1 N N N 76.079 15.971 41.199 -7.948 1.436 0.818 H3A NS6 31 NS6 H4 H4 H 0 1 N N N 74.478 17.321 38.884 -7.942 -1.295 0.348 H4 NS6 32 NS6 H4A H4A H 0 1 N N N 74.320 15.688 39.355 -7.432 -0.092 -0.870 H4A NS6 33 NS6 H5 H5 H 0 1 N N N 72.594 17.263 40.606 -5.806 -2.103 0.445 H5 NS6 34 NS6 H5A H5A H 0 1 N N N 73.544 16.418 41.747 -5.296 -0.900 -0.773 H5A NS6 35 NS6 H1 H1 H 0 1 N N N 74.032 19.258 40.585 -5.104 -0.773 2.234 H1 NS6 36 NS6 H6 H6 H 0 1 N N N 74.203 18.334 43.428 -3.149 0.683 1.618 H6 NS6 37 NS6 H9 H9 H 0 1 N N N 75.665 20.208 42.934 -2.853 -1.739 1.782 H9 NS6 38 NS6 H9A H9A H 0 1 N N N 74.299 21.045 42.058 -3.382 -1.940 0.107 H9A NS6 39 NS6 HN1 HN1 H 0 1 N N N 72.185 19.946 42.033 -4.396 0.827 -0.972 HN1 NS6 40 NS6 H10 H10 H 0 1 N N N 71.602 21.121 46.460 0.667 0.772 -1.496 H10 NS6 41 NS6 H13 H13 H 0 1 N N N 75.865 22.275 44.259 -0.866 -2.927 1.350 H13 NS6 42 NS6 H12 H12 H 0 1 N N N 75.177 23.468 46.298 1.476 -2.828 0.633 H12 NS6 43 NS6 H14 H14 H 0 1 N N N 71.351 22.050 49.937 3.837 -0.491 2.196 H14 NS6 44 NS6 H14A H14A H 0 0 N N N 72.038 20.766 48.882 4.311 -1.850 1.142 H14A NS6 45 NS6 H15 H15 H 0 1 N N N 71.911 20.020 51.257 6.272 -0.732 2.280 H15 NS6 46 NS6 H15A H15A H 0 0 N N N 73.612 20.115 50.691 6.371 -0.699 0.503 H15A NS6 47 NS6 H18 H18 H 0 1 N N N 73.545 19.843 52.973 7.921 1.237 0.873 H18 NS6 48 NS6 H18A H18A H 0 0 N N N 74.405 21.303 53.567 7.281 2.689 1.679 H18A NS6 49 NS6 H18B H18B H 0 0 N N N 72.684 21.035 54.004 7.599 1.214 2.623 H18B NS6 50 NS6 H16 H16 H 0 1 N N N 74.333 23.253 52.402 5.477 2.806 0.193 H16 NS6 51 NS6 H16A H16A H 0 0 N N N 74.995 21.964 51.343 5.917 1.324 -0.690 H16A NS6 52 NS6 H17 H17 H 0 1 N N N 74.451 24.006 50.028 3.523 1.694 -0.955 H17 NS6 53 NS6 H17A H17A H 0 0 N N N 72.751 23.925 50.602 3.316 1.852 0.809 H17A NS6 54 # 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 NS6 C3 C2 SING N N 1 NS6 C2 C1 SING N N 2 NS6 C2 H2 SING N N 3 NS6 C2 H2A SING N N 4 NS6 C4 C3 SING N N 5 NS6 C3 H3 SING N N 6 NS6 C3 H3A SING N N 7 NS6 C4 C5 SING N N 8 NS6 C4 H4 SING N N 9 NS6 C4 H4A SING N N 10 NS6 C5 C1 SING N N 11 NS6 C5 H5 SING N N 12 NS6 C5 H5A SING N N 13 NS6 C1 C6 SING N N 14 NS6 C1 H1 SING N N 15 NS6 N1 C6 SING N N 16 NS6 C6 C9 SING N N 17 NS6 C6 H6 SING N N 18 NS6 C9 C8 SING N N 19 NS6 C9 H9 SING N N 20 NS6 C9 H9A SING N N 21 NS6 N1 S1 SING N N 22 NS6 N1 HN1 SING N N 23 NS6 O2 S1 DOUB N N 24 NS6 S1 C7 SING N N 25 NS6 S1 O1 DOUB N N 26 NS6 C8 C7 DOUB Y N 27 NS6 C7 C10 SING Y N 28 NS6 C10 C11 DOUB Y N 29 NS6 C10 H10 SING N N 30 NS6 C8 C13 SING Y N 31 NS6 C13 C12 DOUB Y N 32 NS6 C13 H13 SING N N 33 NS6 C12 C11 SING Y N 34 NS6 C12 H12 SING N N 35 NS6 C11 S2 SING N N 36 NS6 S2 O3 DOUB N N 37 NS6 S2 O4 DOUB N N 38 NS6 S2 N2 SING N N 39 NS6 N2 C14 SING N N 40 NS6 N2 C17 SING N N 41 NS6 C14 C15 SING N N 42 NS6 C14 H14 SING N N 43 NS6 C14 H14A SING N N 44 NS6 C15 N3 SING N N 45 NS6 C15 H15 SING N N 46 NS6 C15 H15A SING N N 47 NS6 C16 N3 SING N N 48 NS6 N3 C18 SING N N 49 NS6 C18 H18 SING N N 50 NS6 C18 H18A SING N N 51 NS6 C18 H18B SING N N 52 NS6 C17 C16 SING N N 53 NS6 C16 H16 SING N N 54 NS6 C16 H16A SING N N 55 NS6 C17 H17 SING N N 56 NS6 C17 H17A 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 NS6 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(C2)C3CCCC3)N4CCN(C)CC4" NS6 SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)[S](=O)(=O)c2ccc3C[C@@H](N[S](=O)(=O)c3c2)C4CCCC4" NS6 SMILES CACTVS 3.341 "CN1CCN(CC1)[S](=O)(=O)c2ccc3C[CH](N[S](=O)(=O)c3c2)C4CCCC4" NS6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)N[C@H](C3)C4CCCC4" NS6 SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)S(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC(C3)C4CCCC4" NS6 InChI InChI 1.03 "InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1" NS6 InChIKey InChI 1.03 QZBQVXXESPXFPZ-QGZVFWFLSA-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 NS6 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide" NS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-cyclopentyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NS6 "Create component" 2009-04-27 RCSB NS6 "Modify aromatic_flag" 2011-06-04 RCSB NS6 "Modify descriptor" 2011-06-04 RCSB #