data_IH9 # _chem_comp.id IH9 _chem_comp.name "2-[(3-hydroxybenzyl)amino]ethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 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 2012-06-29 _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 231.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IH9 _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 4FPG _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 IH9 OAD OAD O 0 1 N N N -2.720 -4.304 -33.578 4.309 -1.207 -0.373 OAD IH9 1 IH9 SAO SAO S 0 1 N N N -2.806 -5.499 -32.698 3.929 0.097 0.044 SAO IH9 2 IH9 OAA OAA O 0 1 N N N -3.765 -5.274 -31.574 4.791 0.365 1.270 OAA IH9 3 IH9 OAB OAB O 0 1 N N N -1.441 -5.837 -32.115 4.147 1.226 -0.791 OAB IH9 4 IH9 CAJ CAJ C 0 1 N N N -3.406 -6.787 -33.734 2.230 0.093 0.679 CAJ IH9 5 IH9 CAI CAI C 0 1 N N N -4.576 -6.411 -34.624 1.257 -0.170 -0.472 CAI IH9 6 IH9 NAL NAL N 0 1 N N N -4.876 -7.321 -35.723 -0.120 -0.173 0.041 NAL IH9 7 IH9 CAK CAK C 0 1 N N N -6.106 -6.866 -36.384 -1.084 -0.423 -1.038 CAK IH9 8 IH9 CAN CAN C 0 1 Y N N -6.139 -6.983 -37.914 -2.482 -0.419 -0.475 CAN IH9 9 IH9 CAH CAH C 0 1 Y N N -5.330 -6.134 -38.676 -3.200 0.760 -0.419 CAH IH9 10 IH9 CAG CAG C 0 1 Y N N -6.950 -7.909 -38.513 -3.046 -1.596 -0.019 CAG IH9 11 IH9 CAE CAE C 0 1 Y N N -6.973 -8.012 -39.970 -4.328 -1.596 0.499 CAE IH9 12 IH9 CAF CAF C 0 1 Y N N -6.182 -7.182 -40.714 -5.048 -0.419 0.562 CAF IH9 13 IH9 CAM CAM C 0 1 Y N N -5.342 -6.232 -40.105 -4.487 0.763 0.101 CAM IH9 14 IH9 OAC OAC O 0 1 N N N -4.546 -5.388 -40.875 -5.193 1.922 0.162 OAC IH9 15 IH9 H1 H1 H 0 1 N N N -3.723 -7.621 -33.091 2.124 -0.690 1.430 H1 IH9 16 IH9 H2 H2 H 0 1 N N N -4.362 -5.423 -35.057 1.362 0.613 -1.223 H2 IH9 17 IH9 H3 H3 H 0 1 N N N -5.007 -8.247 -35.368 -0.329 0.690 0.521 H3 IH9 18 IH9 H4 H4 H 0 1 N N N -6.253 -5.807 -36.126 -0.995 0.358 -1.793 H4 IH9 19 IH9 H5 H5 H 0 1 N N N -6.941 -7.460 -35.984 -0.878 -1.392 -1.492 H5 IH9 20 IH9 H6 H6 H 0 1 N N N -4.698 -5.407 -38.188 -2.760 1.678 -0.779 H6 IH9 21 IH9 H7 H7 H 0 1 N N N -7.569 -8.559 -37.912 -2.485 -2.517 -0.068 H7 IH9 22 IH9 H8 H8 H 0 1 N N N -7.609 -8.737 -40.455 -4.767 -2.517 0.854 H8 IH9 23 IH9 H9 H9 H 0 1 N N N -6.202 -7.257 -41.791 -6.050 -0.419 0.967 H9 IH9 24 IH9 H10 H10 H 0 1 N N N -4.047 -4.815 -40.305 -5.068 2.415 0.984 H10 IH9 25 IH9 H11 H11 H 0 1 N N N -3.315 -5.391 -30.745 5.740 0.396 1.084 H11 IH9 26 IH9 H12 H12 H 0 1 N N N -2.579 -7.116 -34.381 2.008 1.061 1.129 H12 IH9 27 IH9 H13 H13 H 0 1 N N N -5.472 -6.347 -33.989 1.479 -1.137 -0.922 H13 IH9 28 # 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 IH9 OAC CAM SING N N 1 IH9 CAF CAM DOUB Y N 2 IH9 CAF CAE SING Y N 3 IH9 CAM CAH SING Y N 4 IH9 CAE CAG DOUB Y N 5 IH9 CAH CAN DOUB Y N 6 IH9 CAG CAN SING Y N 7 IH9 CAN CAK SING N N 8 IH9 CAK NAL SING N N 9 IH9 NAL CAI SING N N 10 IH9 CAI CAJ SING N N 11 IH9 CAJ SAO SING N N 12 IH9 OAD SAO DOUB N N 13 IH9 SAO OAB DOUB N N 14 IH9 SAO OAA SING N N 15 IH9 CAJ H1 SING N N 16 IH9 CAI H2 SING N N 17 IH9 NAL H3 SING N N 18 IH9 CAK H4 SING N N 19 IH9 CAK H5 SING N N 20 IH9 CAH H6 SING N N 21 IH9 CAG H7 SING N N 22 IH9 CAE H8 SING N N 23 IH9 CAF H9 SING N N 24 IH9 OAC H10 SING N N 25 IH9 OAA H11 SING N N 26 IH9 CAJ H12 SING N N 27 IH9 CAI H13 SING N N 28 # 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 IH9 SMILES ACDLabs 12.01 "O=S(=O)(O)CCNCc1cc(O)ccc1" IH9 InChI InChI 1.03 "InChI=1S/C9H13NO4S/c11-9-3-1-2-8(6-9)7-10-4-5-15(12,13)14/h1-3,6,10-11H,4-5,7H2,(H,12,13,14)" IH9 InChIKey InChI 1.03 QKFDBIPXENWQPB-UHFFFAOYSA-N IH9 SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(CNCC[S](O)(=O)=O)c1" IH9 SMILES CACTVS 3.370 "Oc1cccc(CNCC[S](O)(=O)=O)c1" IH9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)O)CNCCS(=O)(=O)O" IH9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)O)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 IH9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3-hydroxybenzyl)amino]ethanesulfonic acid" IH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-hydroxyphenyl)methylamino]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 IH9 "Create component" 2012-06-29 RCSB IH9 "Initial release" 2012-10-26 RCSB #