data_VJP # _chem_comp.id VJP _chem_comp.name "1-[(4-aminophenyl)sulfonyl]piperidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-02 _chem_comp.pdbx_modified_date 2015-02-27 _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 254.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VJP _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 4urz _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VJP C C C 0 1 Y N N 57.384 39.392 64.029 -3.642 -0.790 -0.031 C VJP 1 VJP N N N 0 1 N N N 58.599 39.293 63.442 -4.880 -1.436 -0.017 N VJP 2 VJP O O O 0 1 N N N 53.514 40.048 67.384 0.431 2.033 -1.298 O VJP 3 VJP S S S 0 1 N N N 53.298 39.695 66.015 0.373 1.304 -0.079 S VJP 4 VJP C1 C1 C 0 1 Y N N 57.189 40.217 65.145 -2.980 -0.527 1.161 C1 VJP 5 VJP N1 N1 N 0 1 N N N 52.490 41.021 65.343 1.537 0.130 -0.182 N1 VJP 6 VJP O1 O1 O 0 1 N N N 52.568 38.508 65.693 0.525 1.910 1.197 O1 VJP 7 VJP C2 C2 C 0 1 Y N N 55.949 40.304 65.757 -1.755 0.111 1.143 C2 VJP 8 VJP O2 O2 O 0 1 N N N 52.650 40.295 63.250 1.563 0.035 2.002 O2 VJP 9 VJP C3 C3 C 0 1 Y N N 54.882 39.577 65.247 -1.189 0.489 -0.061 C3 VJP 10 VJP C4 C4 C 0 1 Y N N 55.063 38.717 64.171 -1.846 0.230 -1.250 C4 VJP 11 VJP C5 C5 C 0 1 Y N N 56.296 38.654 63.550 -3.068 -0.413 -1.239 C5 VJP 12 VJP C6 C6 C 0 1 N N N 51.835 42.040 66.209 1.969 -0.290 -1.509 C6 VJP 13 VJP C7 C7 C 0 1 N N N 51.986 43.438 65.660 3.324 -0.995 -1.433 C7 VJP 14 VJP C8 C8 C 0 1 N N N 51.321 43.564 64.309 3.252 -2.083 -0.355 C8 VJP 15 VJP C9 C9 C 0 1 N N N 51.775 42.484 63.347 3.110 -1.403 1.009 C9 VJP 16 VJP C10 C10 C 0 1 N N N 52.329 41.224 63.966 2.024 -0.367 0.956 C10 VJP 17 VJP HN HN H 0 1 N N N 58.545 38.663 62.667 -5.279 -1.702 0.827 HN VJP 18 VJP HNA HNA H 0 1 N N N 58.888 40.194 63.119 -5.342 -1.619 -0.850 HNA VJP 19 VJP H1 H1 H 0 1 N N N 58.016 40.793 65.533 -3.422 -0.822 2.101 H1 VJP 20 VJP H2 H2 H 0 1 N N N 55.814 40.933 66.625 -1.240 0.316 2.069 H2 VJP 21 VJP H4 H4 H 0 1 N N N 54.246 38.102 63.822 -1.401 0.527 -2.188 H4 VJP 22 VJP H5 H5 H 0 1 N N N 56.422 38.025 62.681 -3.579 -0.619 -2.168 H5 VJP 23 VJP H6 H6 H 0 1 N N N 50.763 41.804 66.286 1.230 -0.974 -1.928 H6 VJP 24 VJP H6A H6A H 0 1 N N N 52.292 42.001 67.209 2.052 0.584 -2.154 H6A VJP 25 VJP H7 H7 H 0 1 N N N 51.521 44.150 66.357 3.554 -1.449 -2.397 H7 VJP 26 VJP H7A H7A H 0 1 N N N 53.056 43.670 65.557 4.097 -0.272 -1.173 H7A VJP 27 VJP H8 H8 H 0 1 N N N 50.232 43.486 64.441 2.390 -2.724 -0.537 H8 VJP 28 VJP H8A H8A H 0 1 N N N 51.569 44.547 63.882 4.164 -2.679 -0.375 H8A VJP 29 VJP H9 H9 H 0 1 N N N 50.910 42.201 62.729 2.864 -2.151 1.763 H9 VJP 30 VJP H9A H9A H 0 1 N N N 52.558 42.914 62.706 4.052 -0.922 1.274 H9A VJP 31 # 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 VJP C N SING N N 1 VJP C C1 DOUB Y N 2 VJP C C5 SING Y N 3 VJP O S DOUB N N 4 VJP S N1 SING N N 5 VJP S O1 DOUB N N 6 VJP S C3 SING N N 7 VJP C1 C2 SING Y N 8 VJP N1 C6 SING N N 9 VJP N1 C10 SING N N 10 VJP C2 C3 DOUB Y N 11 VJP O2 C10 DOUB N N 12 VJP C3 C4 SING Y N 13 VJP C4 C5 DOUB Y N 14 VJP C6 C7 SING N N 15 VJP C7 C8 SING N N 16 VJP C8 C9 SING N N 17 VJP C9 C10 SING N N 18 VJP N HN SING N N 19 VJP N HNA SING N N 20 VJP C1 H1 SING N N 21 VJP C2 H2 SING N N 22 VJP C4 H4 SING N N 23 VJP C5 H5 SING N N 24 VJP C6 H6 SING N N 25 VJP C6 H6A SING N N 26 VJP C7 H7 SING N N 27 VJP C7 H7A SING N N 28 VJP C8 H8 SING N N 29 VJP C8 H8A SING N N 30 VJP C9 H9 SING N N 31 VJP C9 H9A SING N N 32 # 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 VJP SMILES ACDLabs 12.01 "O=C2N(S(=O)(=O)c1ccc(N)cc1)CCCC2" VJP InChI InChI 1.03 "InChI=1S/C11H14N2O3S/c12-9-4-6-10(7-5-9)17(15,16)13-8-2-1-3-11(13)14/h4-7H,1-3,8,12H2" VJP InChIKey InChI 1.03 OWUDZSOVUCVZKR-UHFFFAOYSA-N VJP SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)[S](=O)(=O)N2CCCCC2=O" VJP SMILES CACTVS 3.385 "Nc1ccc(cc1)[S](=O)(=O)N2CCCCC2=O" VJP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N)S(=O)(=O)N2CCCCC2=O" VJP SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N)S(=O)(=O)N2CCCCC2=O" # 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 VJP "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(4-aminophenyl)sulfonyl]piperidin-2-one" VJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-aminophenyl)sulfonylpiperidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VJP "Create component" 2014-07-02 EBI VJP "Initial release" 2015-03-04 RCSB #