data_BE0 # _chem_comp.id BE0 _chem_comp.name piperidine-1-sulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-11 _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 164.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BE0 _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 3M2Y _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 BE0 N1 N1 N 0 1 N N N 32.711 0.467 12.832 0.199 0.000 -0.309 N1 BE0 1 BE0 O1 O1 O 0 1 N N N 30.845 -0.099 14.405 -1.612 -1.251 0.807 O1 BE0 2 BE0 S1 S1 S 0 1 N N N 31.747 0.963 14.036 -1.386 -0.000 0.171 S1 BE0 3 BE0 O2 O2 O 0 1 N N N 31.210 2.270 13.622 -1.612 1.248 0.811 O2 BE0 4 BE0 N2 N2 N 0 1 N N N 32.711 1.240 15.361 -2.314 0.002 -1.200 N2 BE0 5 BE0 CB1 CB1 C 0 1 N N N 33.327 -0.851 13.091 0.915 1.265 -0.524 CB1 BE0 6 BE0 CC1 CC1 C 0 1 N N N 33.971 -1.369 11.770 2.203 1.250 0.306 CC1 BE0 7 BE0 CD1 CD1 C 0 1 N N N 34.946 -0.343 11.210 3.015 0.000 -0.042 CD1 BE0 8 BE0 CC2 CC2 C 0 1 N N N 34.250 1.014 10.983 2.203 -1.250 0.303 CC2 BE0 9 BE0 CB2 CB2 C 0 1 N N N 33.672 1.470 12.344 0.917 -1.263 -0.522 CB2 BE0 10 BE0 HN2 HN2 H 0 1 N N N 32.146 1.549 16.126 -1.890 0.003 -2.073 HN2 BE0 11 BE0 HN2A HN2A H 0 0 N N N 33.181 0.394 15.614 -3.281 0.002 -1.132 HN2A BE0 12 BE0 HB1 HB1 H 0 1 N N N 34.100 -0.754 13.868 1.163 1.369 -1.580 HB1 BE0 13 BE0 HB1A HB1A H 0 0 N N N 32.558 -1.560 13.432 0.287 2.099 -0.210 HB1A BE0 14 BE0 HC1 HC1 H 0 1 N N N 34.512 -2.304 11.976 2.791 2.140 0.082 HC1 BE0 15 BE0 HC1A HC1A H 0 0 N N N 33.177 -1.552 11.031 1.951 1.237 1.367 HC1A BE0 16 BE0 HD1 HD1 H 0 1 N N N 35.771 -0.207 11.925 3.245 0.002 -1.107 HD1 BE0 17 BE0 HD1A HD1A H 0 0 N N N 35.338 -0.709 10.249 3.943 -0.000 0.530 HD1A BE0 18 BE0 HC2 HC2 H 0 1 N N N 34.974 1.754 10.611 2.791 -2.140 0.077 HC2 BE0 19 BE0 HC2A HC2A H 0 0 N N N 33.442 0.907 10.244 1.952 -1.240 1.364 HC2A BE0 20 BE0 HB2 HB2 H 0 1 N N N 33.161 2.436 12.220 0.291 -2.098 -0.206 HB2 BE0 21 BE0 HB2A HB2A H 0 0 N N N 34.490 1.578 13.072 1.165 -1.370 -1.578 HB2A BE0 22 # 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 BE0 N1 S1 SING N N 1 BE0 N1 CB1 SING N N 2 BE0 N1 CB2 SING N N 3 BE0 O1 S1 DOUB N N 4 BE0 S1 O2 DOUB N N 5 BE0 S1 N2 SING N N 6 BE0 CB1 CC1 SING N N 7 BE0 CC1 CD1 SING N N 8 BE0 CD1 CC2 SING N N 9 BE0 CC2 CB2 SING N N 10 BE0 N2 HN2 SING N N 11 BE0 N2 HN2A SING N N 12 BE0 CB1 HB1 SING N N 13 BE0 CB1 HB1A SING N N 14 BE0 CC1 HC1 SING N N 15 BE0 CC1 HC1A SING N N 16 BE0 CD1 HD1 SING N N 17 BE0 CD1 HD1A SING N N 18 BE0 CC2 HC2 SING N N 19 BE0 CC2 HC2A SING N N 20 BE0 CB2 HB2 SING N N 21 BE0 CB2 HB2A SING N N 22 # 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 BE0 SMILES ACDLabs 12.01 "O=S(=O)(N)N1CCCCC1" BE0 SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)N1CCCCC1" BE0 SMILES CACTVS 3.370 "N[S](=O)(=O)N1CCCCC1" BE0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCN(CC1)S(=O)(=O)N" BE0 SMILES "OpenEye OEToolkits" 1.7.0 "C1CCN(CC1)S(=O)(=O)N" BE0 InChI InChI 1.03 "InChI=1S/C5H12N2O2S/c6-10(8,9)7-4-2-1-3-5-7/h1-5H2,(H2,6,8,9)" BE0 InChIKey InChI 1.03 FLKRMXAWABTWSH-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 BE0 "SYSTEMATIC NAME" ACDLabs 12.01 piperidine-1-sulfonamide BE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 piperidine-1-sulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BE0 "Create component" 2010-03-11 RCSB BE0 "Modify descriptor" 2011-06-04 RCSB #