data_NS4 # _chem_comp.id NS4 _chem_comp.name "N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-08 _chem_comp.pdbx_modified_date 2011-07-29 _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 314.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NS4 _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 3QMO _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 NS4 C1 C1 C 0 1 Y N N 41.267 52.465 68.138 -1.256 -0.064 -0.428 C1 NS4 1 NS4 N1 N1 N 0 1 N N N 41.275 52.411 66.809 -1.977 1.126 -0.575 N1 NS4 2 NS4 O1 O1 O 0 1 N N N 42.054 54.716 66.085 -3.844 2.626 -0.142 O1 NS4 3 NS4 S1 S1 S 0 1 N N N 42.388 53.261 66.007 -3.470 1.281 0.124 S1 NS4 4 NS4 C2 C2 C 0 1 Y N N 40.236 51.839 68.835 0.131 -0.030 -0.301 C2 NS4 5 NS4 N2 N2 N 1 1 N N N 41.165 52.576 72.216 0.928 -3.681 0.035 N2 NS4 6 NS4 O2 O2 O 0 1 N N N 43.733 53.076 66.654 -4.219 0.195 -0.403 O2 NS4 7 NS4 C3 C3 C 0 1 Y N N 40.192 51.898 70.217 0.839 -1.210 -0.151 C3 NS4 8 NS4 O3 O3 O 0 1 N N N 40.011 52.084 72.924 2.141 -3.652 0.146 O3 NS4 9 NS4 C4 C4 C 0 1 Y N N 41.202 52.554 70.898 0.169 -2.420 -0.126 C4 NS4 10 NS4 O4 O4 O -1 1 N N N 42.338 52.989 72.925 0.340 -4.747 0.056 O4 NS4 11 NS4 C5 C5 C 0 1 Y N N 42.253 53.172 70.218 -1.207 -2.456 -0.253 C5 NS4 12 NS4 O5 O5 O 0 1 N N N 39.238 51.223 68.157 0.788 1.161 -0.326 O5 NS4 13 NS4 C6 C6 C 0 1 Y N N 42.284 53.129 68.833 -1.921 -1.281 -0.403 C6 NS4 14 NS4 C7 C7 C 0 1 N N N 42.479 52.713 64.324 -3.167 1.045 1.897 C7 NS4 15 NS4 C8 C8 C 0 1 N N N 39.211 49.820 68.005 2.216 1.115 -0.284 C8 NS4 16 NS4 C9 C9 C 0 1 N N N 37.740 49.680 67.520 2.687 1.189 1.170 C9 NS4 17 NS4 C10 C10 C 0 1 N N N 37.292 48.225 67.558 4.215 1.139 1.214 C10 NS4 18 NS4 C11 C11 C 0 1 N N N 37.562 47.600 68.940 4.787 2.323 0.432 C11 NS4 19 NS4 C12 C12 C 0 1 N N N 39.039 47.632 69.301 4.316 2.249 -1.022 C12 NS4 20 NS4 C13 C13 C 0 1 N N N 39.570 49.061 69.298 2.788 2.299 -1.066 C13 NS4 21 NS4 HN1 HN1 H 0 1 N N N 41.419 51.452 66.564 -1.603 1.860 -1.087 HN1 NS4 22 NS4 H3 H3 H 0 1 N N N 39.379 51.437 70.758 1.914 -1.186 -0.052 H3 NS4 23 NS4 H5 H5 H 0 1 N N N 43.034 53.678 70.766 -1.725 -3.403 -0.234 H5 NS4 24 NS4 H6 H6 H 0 1 N N N 43.089 53.605 68.293 -2.996 -1.312 -0.502 H6 NS4 25 NS4 H7 H7 H 0 1 N N N 43.240 53.299 63.788 -2.470 1.805 2.251 H7 NS4 26 NS4 H7A H7A H 0 1 N N N 42.752 51.648 64.300 -4.107 1.131 2.441 H7A NS4 27 NS4 H7B H7B H 0 1 N N N 41.501 52.852 63.840 -2.740 0.056 2.063 H7B NS4 28 NS4 H8 H8 H 0 1 N N N 39.955 49.379 67.325 2.563 0.183 -0.731 H8 NS4 29 NS4 H9 H9 H 0 1 N N N 37.088 50.273 68.178 2.340 2.121 1.617 H9 NS4 30 NS4 H9A H9A H 0 1 N N N 37.667 50.050 66.487 2.279 0.345 1.727 H9A NS4 31 NS4 H10 H10 H 0 1 N N N 36.213 48.178 67.349 4.550 1.192 2.250 H10 NS4 32 NS4 H10A H10A H 0 0 N N N 37.848 47.660 66.795 4.562 0.207 0.767 H10A NS4 33 NS4 H11 H11 H 0 1 N N N 37.002 48.168 69.698 4.440 3.255 0.879 H11 NS4 34 NS4 H11A H11A H 0 0 N N N 37.227 46.552 68.924 5.876 2.288 0.464 H11A NS4 35 NS4 H12 H12 H 0 1 N N N 39.171 47.203 70.305 4.723 3.093 -1.579 H12 NS4 36 NS4 H12A H12A H 0 0 N N N 39.601 47.040 68.563 4.663 1.318 -1.469 H12A NS4 37 NS4 H13 H13 H 0 1 N N N 40.666 49.026 69.389 2.452 2.246 -2.102 H13 NS4 38 NS4 H13A H13A H 0 0 N N N 39.130 49.598 70.151 2.441 3.231 -0.619 H13A NS4 39 # 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 NS4 C1 C6 DOUB Y N 1 NS4 C1 C2 SING Y N 2 NS4 N1 C1 SING N N 3 NS4 N1 HN1 SING N N 4 NS4 S1 N1 SING N N 5 NS4 S1 O1 DOUB N N 6 NS4 S1 O2 DOUB N N 7 NS4 C2 C3 DOUB Y N 8 NS4 N2 O3 DOUB N N 9 NS4 N2 O4 SING N N 10 NS4 C3 C4 SING Y N 11 NS4 C3 H3 SING N N 12 NS4 C4 N2 SING N N 13 NS4 C5 C4 DOUB Y N 14 NS4 C5 H5 SING N N 15 NS4 O5 C2 SING N N 16 NS4 C6 C5 SING Y N 17 NS4 C6 H6 SING N N 18 NS4 C7 S1 SING N N 19 NS4 C7 H7 SING N N 20 NS4 C7 H7A SING N N 21 NS4 C7 H7B SING N N 22 NS4 C8 O5 SING N N 23 NS4 C8 C13 SING N N 24 NS4 C8 H8 SING N N 25 NS4 C9 C8 SING N N 26 NS4 C9 C10 SING N N 27 NS4 C9 H9 SING N N 28 NS4 C9 H9A SING N N 29 NS4 C10 C11 SING N N 30 NS4 C10 H10 SING N N 31 NS4 C10 H10A SING N N 32 NS4 C11 C12 SING N N 33 NS4 C11 H11 SING N N 34 NS4 C11 H11A SING N N 35 NS4 C12 H12 SING N N 36 NS4 C12 H12A SING N N 37 NS4 C13 C12 SING N N 38 NS4 C13 H13 SING N N 39 NS4 C13 H13A SING N N 40 # 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 NS4 SMILES ACDLabs 12.01 "[O-][N+](=O)c2cc(OC1CCCCC1)c(NS(=O)(=O)C)cc2" NS4 SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+]([O-])=O" NS4 SMILES CACTVS 3.370 "C[S](=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+]([O-])=O" NS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]" NS4 SMILES "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]" NS4 InChI InChI 1.03 "InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3" NS4 InChIKey InChI 1.03 KTDZCOWXCWUPEO-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 NS4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide" NS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(2-cyclohexyloxy-4-nitro-phenyl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NS4 "Create component" 2011-02-08 RCSB NS4 "Modify descriptor" 2011-06-04 RCSB #