data_D53 # _chem_comp.id D53 _chem_comp.name "2-(benzylamino)ethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-25 _chem_comp.pdbx_modified_date 2012-10-26 _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 215.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D53 _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 4FOY _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 D53 CAD CAD C 0 1 Y N N -6.247 -7.478 -41.215 -5.434 0.004 0.620 CAD D53 1 D53 CAE CAE C 0 1 Y N N -6.961 -8.206 -40.250 -4.796 1.197 0.339 CAE D53 2 D53 CAF CAF C 0 1 Y N N -5.459 -6.375 -40.851 -4.797 -1.197 0.369 CAF D53 3 D53 CAG CAG C 0 1 Y N N -6.891 -7.826 -38.907 -3.521 1.190 -0.194 CAG D53 4 D53 CAH CAH C 0 1 Y N N -5.394 -5.995 -39.507 -3.521 -1.204 -0.164 CAH D53 5 D53 CAI CAI C 0 1 N N N -4.713 -6.193 -35.080 0.863 -0.010 -0.470 CAI D53 6 D53 CAJ CAJ C 0 1 N N N -3.429 -6.540 -34.327 1.860 0.006 0.691 CAJ D53 7 D53 CAK CAK C 0 1 N N N -6.029 -6.305 -37.080 -1.493 -0.018 -1.027 CAK D53 8 D53 CAM CAM C 0 1 Y N N -6.126 -6.714 -38.543 -2.883 -0.010 -0.445 CAM D53 9 D53 NAL NAL N 0 1 N N N -4.825 -6.808 -36.413 -0.507 -0.003 0.061 NAL D53 10 D53 OAA OAA O 0 1 N N N -1.591 -5.928 -32.483 3.839 -1.248 -0.585 OAA D53 11 D53 OAB OAB O 0 1 N N N -2.472 -4.113 -33.815 3.839 1.226 -0.619 OAB D53 12 D53 OAC OAC O 0 1 N N N -3.841 -5.106 -32.069 4.438 0.014 1.272 OAC D53 13 D53 SAN SAN S 0 1 N N N -2.832 -5.353 -33.114 3.551 -0.002 0.035 SAN D53 14 D53 H1 H1 H 0 1 N N N -6.305 -7.771 -42.253 -6.429 0.009 1.041 H1 D53 15 D53 H2 H2 H 0 1 N N N -7.561 -9.055 -40.544 -5.295 2.135 0.534 H2 D53 16 D53 H3 H3 H 0 1 N N N -4.909 -5.826 -41.601 -5.295 -2.129 0.590 H3 D53 17 D53 H4 H4 H 0 1 N N N -7.425 -8.388 -38.155 -3.023 2.123 -0.415 H4 D53 18 D53 H5 H5 H 0 1 N N N -4.785 -5.154 -39.210 -3.023 -2.142 -0.359 H5 D53 19 D53 H6 H6 H 0 1 N N N -4.756 -5.101 -35.201 1.016 0.872 -1.092 H6 D53 20 D53 H7 H7 H 0 1 N N N -5.568 -6.528 -34.474 1.016 -0.908 -1.068 H7 D53 21 D53 H8 H8 H 0 1 N N N -3.602 -7.490 -33.801 1.707 0.904 1.289 H8 D53 22 D53 H9 H9 H 0 1 N N N -2.634 -6.675 -35.075 1.707 -0.876 1.313 H9 D53 23 D53 H10 H10 H 0 1 N N N -6.025 -5.206 -37.025 -1.356 -0.916 -1.629 H10 D53 24 D53 H11 H11 H 0 1 N N N -6.910 -6.695 -36.550 -1.357 0.864 -1.653 H11 D53 25 D53 H12 H12 H 0 1 N N N -4.886 -7.802 -36.318 -0.654 0.787 0.672 H12 D53 26 D53 H13 H13 H 0 1 N N N -4.063 -4.182 -32.054 5.385 0.012 1.077 H13 D53 27 # 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 D53 CAD CAF DOUB Y N 1 D53 CAD CAE SING Y N 2 D53 CAF CAH SING Y N 3 D53 CAE CAG DOUB Y N 4 D53 CAH CAM DOUB Y N 5 D53 CAG CAM SING Y N 6 D53 CAM CAK SING N N 7 D53 CAK NAL SING N N 8 D53 NAL CAI SING N N 9 D53 CAI CAJ SING N N 10 D53 CAJ SAN SING N N 11 D53 OAB SAN DOUB N N 12 D53 SAN OAA DOUB N N 13 D53 SAN OAC SING N N 14 D53 CAD H1 SING N N 15 D53 CAE H2 SING N N 16 D53 CAF H3 SING N N 17 D53 CAG H4 SING N N 18 D53 CAH H5 SING N N 19 D53 CAI H6 SING N N 20 D53 CAI H7 SING N N 21 D53 CAJ H8 SING N N 22 D53 CAJ H9 SING N N 23 D53 CAK H10 SING N N 24 D53 CAK H11 SING N N 25 D53 NAL H12 SING N N 26 D53 OAC H13 SING N N 27 # 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 D53 SMILES ACDLabs 12.01 "O=S(=O)(O)CCNCc1ccccc1" D53 InChI InChI 1.03 "InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)" D53 InChIKey InChI 1.03 DRWVGXPRVWLEPQ-UHFFFAOYSA-N D53 SMILES_CANONICAL CACTVS 3.370 "O[S](=O)(=O)CCNCc1ccccc1" D53 SMILES CACTVS 3.370 "O[S](=O)(=O)CCNCc1ccccc1" D53 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCCS(=O)(=O)O" D53 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCCS(=O)(=O)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 D53 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(benzylamino)ethanesulfonic acid" D53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(phenylmethyl)amino]ethanesulfonic 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 D53 "Create component" 2012-06-25 RCSB D53 "Initial release" 2012-10-26 RCSB #