data_NES # _chem_comp.id NES _chem_comp.name "2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-27 _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 229.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NES _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 1ELV _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 NES N4 N4 N 0 1 N N N 7.821 16.140 13.456 -0.036 0.743 1.059 N4 NES 1 NES C7 C7 C 0 1 N N N 7.276 16.908 14.580 -0.073 -0.027 -0.190 C7 NES 2 NES C8 C8 C 0 1 N N N 7.481 16.127 15.796 0.112 0.918 -1.378 C8 NES 3 NES S S S 0 1 N N N 6.156 14.926 15.918 0.067 -0.033 -2.922 S NES 4 NES O1S O1S O 0 1 N N N 5.791 14.635 14.537 0.262 1.031 -3.992 O1S NES 5 NES O2S O2S O 0 1 N N N 5.104 15.581 16.654 1.224 -0.844 -3.071 O2S NES 6 NES O3S O3S O 0 1 N N N 6.774 13.796 16.586 -1.238 -0.521 -3.198 O3S NES 7 NES O1 O1 O 0 1 N N N 10.431 16.335 12.053 1.065 1.181 3.646 O1 NES 8 NES C2 C2 C 0 1 N N N 9.469 17.369 12.216 -0.191 0.520 3.493 C2 NES 9 NES C3 C3 C 0 1 N N N 7.999 16.879 12.197 -0.219 -0.219 2.154 C3 NES 10 NES C4 C4 C 0 1 N N N 6.879 17.986 12.306 0.908 -1.252 2.118 C4 NES 11 NES O5 O5 O 0 1 N N N 5.529 17.427 12.247 2.165 -0.590 2.271 O5 NES 12 NES C6 C6 C 0 1 N N N 7.740 16.030 10.913 -1.565 -0.927 1.990 C6 NES 13 NES O7 O7 O 0 1 N N N 7.703 16.743 9.659 -2.619 0.037 2.023 O7 NES 14 NES HN4 HN4 H 0 1 N N N 7.249 15.311 13.293 -0.851 1.338 1.057 HN4 NES 15 NES HC71 1HC7 H 0 0 N N N 7.702 17.935 14.649 0.728 -0.766 -0.185 HC71 NES 16 NES HC72 2HC7 H 0 0 N N N 6.210 17.200 14.428 -1.034 -0.534 -0.276 HC72 NES 17 NES HC81 1HC8 H 0 0 N N N 8.491 15.658 15.841 -0.689 1.657 -1.383 HC81 NES 18 NES HC82 2HC8 H 0 0 N N N 7.569 16.764 16.706 1.073 1.425 -1.292 HC82 NES 19 NES HXT HXT H 0 1 N N N 5.088 13.998 14.601 0.246 0.577 -4.845 HXT NES 20 NES HO1 HO1 H 0 1 N N N 11.332 16.635 12.064 1.041 1.634 4.500 HO1 NES 21 NES HC21 1HC2 H 0 0 N N N 9.674 17.949 13.145 -0.327 -0.193 4.305 HC21 NES 22 NES HC22 2HC2 H 0 0 N N N 9.623 18.168 11.454 -0.995 1.256 3.518 HC22 NES 23 NES HC41 1HC4 H 0 0 N N N 7.016 18.606 13.222 0.772 -1.966 2.930 HC41 NES 24 NES HC42 2HC4 H 0 0 N N N 7.019 18.776 11.531 0.888 -1.779 1.164 HC42 NES 25 NES HO5 HO5 H 0 1 N N N 4.855 18.093 12.312 2.847 -1.276 2.243 HO5 NES 26 NES HC61 1HC6 H 0 0 N N N 8.489 15.206 10.852 -1.585 -1.454 1.036 HC61 NES 27 NES HC62 2HC6 H 0 0 N N N 6.800 15.443 11.036 -1.701 -1.641 2.803 HC62 NES 28 NES HO7 HO7 H 0 1 N N N 7.545 16.226 8.877 -3.447 -0.449 1.917 HO7 NES 29 # 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 NES N4 C7 SING N N 1 NES N4 C3 SING N N 2 NES N4 HN4 SING N N 3 NES C7 C8 SING N N 4 NES C7 HC71 SING N N 5 NES C7 HC72 SING N N 6 NES C8 S SING N N 7 NES C8 HC81 SING N N 8 NES C8 HC82 SING N N 9 NES S O1S SING N N 10 NES S O2S DOUB N N 11 NES S O3S DOUB N N 12 NES O1S HXT SING N N 13 NES O1 C2 SING N N 14 NES O1 HO1 SING N N 15 NES C2 C3 SING N N 16 NES C2 HC21 SING N N 17 NES C2 HC22 SING N N 18 NES C3 C4 SING N N 19 NES C3 C6 SING N N 20 NES C4 O5 SING N N 21 NES C4 HC41 SING N N 22 NES C4 HC42 SING N N 23 NES O5 HO5 SING N N 24 NES C6 O7 SING N N 25 NES C6 HC61 SING N N 26 NES C6 HC62 SING N N 27 NES O7 HO7 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 NES SMILES ACDLabs 10.04 "O=S(=O)(O)CCNC(CO)(CO)CO" NES SMILES_CANONICAL CACTVS 3.341 "OCC(CO)(CO)NCC[S](O)(=O)=O" NES SMILES CACTVS 3.341 "OCC(CO)(CO)NCC[S](O)(=O)=O" NES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)O)NC(CO)(CO)CO" NES SMILES "OpenEye OEToolkits" 1.5.0 "C(CS(=O)(=O)O)NC(CO)(CO)CO" NES InChI InChI 1.03 "InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)" NES InChIKey InChI 1.03 JOCBASBOOFNAJA-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 NES "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid" NES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]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 NES "Create component" 2000-03-27 RCSB NES "Modify descriptor" 2011-06-04 RCSB #