data_BSA # _chem_comp.id BSA _chem_comp.name "2-(BENZOYLAMINO)ETHANESULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-11 _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 229.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BSA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YQS _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 BSA C1 C1 C 0 1 Y N N 20.987 -16.753 40.091 -2.827 -0.185 -0.001 C1 BSA 1 BSA C2 C2 C 0 1 Y N N 22.269 -17.290 40.347 -3.921 -1.051 0.000 C2 BSA 2 BSA C3 C3 C 0 1 Y N N 22.489 -18.104 41.463 -5.202 -0.539 0.000 C3 BSA 3 BSA C4 C4 C 0 1 Y N N 21.435 -18.409 42.317 -5.403 0.830 -0.001 C4 BSA 4 BSA C5 C5 C 0 1 Y N N 20.138 -17.884 42.115 -4.322 1.694 -0.002 C5 BSA 5 BSA C6 C6 C 0 1 Y N N 19.942 -17.107 40.979 -3.036 1.195 0.004 C6 BSA 6 BSA C7 C7 C 0 1 N N N 22.101 -13.798 36.874 1.970 0.730 -0.001 C7 BSA 7 BSA S8 S8 S 0 1 N N N 23.856 -13.985 36.868 3.658 0.065 0.000 S8 BSA 8 BSA N9 N9 N 0 1 N N N 21.450 -16.073 37.802 -0.396 0.112 -0.001 N9 BSA 9 BSA C10 C10 C 0 1 N N N 21.359 -15.148 36.683 0.967 -0.425 0.000 C10 BSA 10 BSA O11 O11 O 0 1 N N N 24.221 -14.917 37.886 4.524 1.316 -0.001 O11 BSA 11 BSA O12 O12 O 0 1 N N N 24.518 -12.670 37.189 3.982 -0.543 -1.243 O12 BSA 12 BSA C13 C13 C 0 1 N N N 20.634 -15.895 38.941 -1.451 -0.727 0.000 C13 BSA 13 BSA O14 O14 O 0 1 N N N 19.794 -15.030 38.892 -1.272 -1.929 0.001 O14 BSA 14 BSA O15 O15 O 0 1 N N N 24.046 -14.425 35.476 3.981 -0.541 1.244 O15 BSA 15 BSA H2 H2 H 0 1 N N N 23.109 -17.070 39.666 -3.766 -2.120 0.000 H2 BSA 16 BSA H3 H3 H 0 1 N N N 23.495 -18.506 41.669 -6.050 -1.208 0.000 H3 BSA 17 BSA H4 H4 H 0 1 N N N 21.631 -19.079 43.170 -6.408 1.226 -0.002 H4 BSA 18 BSA H5 H5 H 0 1 N N N 19.309 -18.073 42.817 -4.486 2.761 -0.002 H5 BSA 19 BSA H6 H6 H 0 1 N N N 18.916 -16.757 40.774 -2.193 1.870 0.004 H6 BSA 20 BSA H71 1H7 H 0 1 N N N 21.756 -13.277 37.797 1.820 1.342 0.889 H71 BSA 21 BSA H72 2H7 H 0 1 N N N 21.774 -13.049 36.114 1.821 1.340 -0.891 H72 BSA 22 BSA HN9 HN9 H 0 1 N N N 22.097 -16.860 37.787 -0.539 1.071 -0.001 HN9 BSA 23 BSA H101 1H10 H 0 0 N N N 20.290 -14.963 36.425 1.117 -1.037 -0.890 H101 BSA 24 BSA H102 2H10 H 0 0 N N N 21.704 -15.645 35.746 1.116 -1.036 0.890 H102 BSA 25 BSA H11 H11 H 0 1 N N N 25.165 -15.017 37.882 5.444 1.020 0.000 H11 BSA 26 # 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 BSA C1 C2 DOUB Y N 1 BSA C1 C6 SING Y N 2 BSA C1 C13 SING N N 3 BSA C2 C3 SING Y N 4 BSA C2 H2 SING N N 5 BSA C3 C4 DOUB Y N 6 BSA C3 H3 SING N N 7 BSA C4 C5 SING Y N 8 BSA C4 H4 SING N N 9 BSA C5 C6 DOUB Y N 10 BSA C5 H5 SING N N 11 BSA C6 H6 SING N N 12 BSA C7 S8 SING N N 13 BSA C7 C10 SING N N 14 BSA C7 H71 SING N N 15 BSA C7 H72 SING N N 16 BSA S8 O11 SING N N 17 BSA S8 O12 DOUB N N 18 BSA S8 O15 DOUB N N 19 BSA N9 C10 SING N N 20 BSA N9 C13 SING N N 21 BSA N9 HN9 SING N N 22 BSA C10 H101 SING N N 23 BSA C10 H102 SING N N 24 BSA O11 H11 SING N N 25 BSA C13 O14 DOUB N N 26 # 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 BSA SMILES ACDLabs 10.04 "O=C(NCCS(=O)(=O)O)c1ccccc1" BSA SMILES_CANONICAL CACTVS 3.341 "O[S](=O)(=O)CCNC(=O)c1ccccc1" BSA SMILES CACTVS 3.341 "O[S](=O)(=O)CCNC(=O)c1ccccc1" BSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NCCS(=O)(=O)O" BSA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NCCS(=O)(=O)O" BSA InChI InChI 1.03 "InChI=1S/C9H11NO4S/c11-9(8-4-2-1-3-5-8)10-6-7-15(12,13)14/h1-5H,6-7H2,(H,10,11)(H,12,13,14)" BSA InChIKey InChI 1.03 ABUKAMCDAHVPSR-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 BSA "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(phenylcarbonyl)amino]ethanesulfonic acid" BSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-benzamidoethanesulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BSA "Create component" 2005-02-11 RCSB BSA "Modify descriptor" 2011-06-04 RCSB #