data_6BY # _chem_comp.id 6BY _chem_comp.name "(2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-04 _chem_comp.pdbx_modified_date 2017-03-03 _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 225.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BY _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 5IL8 _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 6BY O01 O1 O 0 1 N N N 21.507 82.272 9.973 -4.277 0.321 -0.775 O01 6BY 1 6BY S02 S1 S 0 1 N N N 22.715 81.387 9.651 -3.081 -0.168 0.030 S02 6BY 2 6BY C03 C1 C 0 1 N N N 22.887 80.132 10.866 -1.644 0.555 -0.809 C03 6BY 3 6BY C04 C2 C 0 1 N N R 22.686 80.736 12.274 -0.365 0.131 -0.084 C04 6BY 4 6BY O05 O2 O 0 1 N N N 23.926 80.987 12.832 -0.408 0.591 1.268 O05 6BY 5 6BY C06 C3 C 0 1 N N N 21.931 79.739 13.191 0.847 0.741 -0.792 C06 6BY 6 6BY N07 N1 N 0 1 N N N 22.825 79.094 14.110 2.076 0.324 -0.104 N07 6BY 7 6BY C08 C4 C 0 1 N N N 22.395 79.461 15.417 2.412 -1.071 -0.425 C08 6BY 8 6BY C09 C5 C 0 1 N N N 22.259 78.371 16.454 3.663 -1.482 0.357 C09 6BY 9 6BY O10 O3 O 0 1 N N N 21.929 77.049 15.980 4.730 -0.583 0.046 O10 6BY 10 6BY C11 C6 C 0 1 N N N 21.856 76.859 14.581 4.437 0.785 0.347 C11 6BY 11 6BY C12 C7 C 0 1 N N N 22.797 77.702 13.765 3.195 1.219 -0.435 C12 6BY 12 6BY O13 O4 O 0 1 N N N 23.955 82.191 9.543 -3.258 0.419 1.312 O13 6BY 13 6BY O14 O5 O 0 1 N N N 22.620 80.805 8.272 -3.099 -1.579 -0.138 O14 6BY 14 6BY H1 H1 H 0 1 N N N 22.133 79.350 10.693 -1.611 0.204 -1.840 H1 6BY 15 6BY H2 H2 H 0 1 N N N 23.893 79.693 10.797 -1.726 1.642 -0.797 H2 6BY 16 6BY H3 H3 H 0 1 N N N 22.093 81.658 12.186 -0.284 -0.956 -0.096 H3 6BY 17 6BY H4 H4 H 0 1 N N N 23.814 81.359 13.699 -0.481 1.552 1.354 H4 6BY 18 6BY H5 H5 H 0 1 N N N 21.165 80.286 13.761 0.875 0.398 -1.826 H5 6BY 19 6BY H6 H6 H 0 1 N N N 21.447 78.974 12.566 0.771 1.828 -0.772 H6 6BY 20 6BY H8 H8 H 0 1 N N N 23.119 80.193 15.805 1.581 -1.719 -0.148 H8 6BY 21 6BY H9 H9 H 0 1 N N N 21.410 79.939 15.314 2.605 -1.162 -1.494 H9 6BY 22 6BY H10 H10 H 0 1 N N N 23.218 78.301 16.989 3.453 -1.442 1.426 H10 6BY 23 6BY H11 H11 H 0 1 N N N 21.469 78.678 17.155 3.948 -2.497 0.079 H11 6BY 24 6BY H12 H12 H 0 1 N N N 20.829 77.089 14.260 4.250 0.890 1.415 H12 6BY 25 6BY H13 H13 H 0 1 N N N 22.077 75.802 14.370 5.284 1.409 0.062 H13 6BY 26 6BY H14 H14 H 0 1 N N N 22.500 77.619 12.709 3.400 1.164 -1.504 H14 6BY 27 6BY H15 H15 H 0 1 N N N 23.813 77.299 13.893 2.934 2.242 -0.166 H15 6BY 28 6BY H16 H16 H 0 1 N N N 21.787 83.177 10.043 -5.129 0.011 -0.441 H16 6BY 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 6BY O14 S02 DOUB N N 1 6BY O13 S02 DOUB N N 2 6BY S02 O01 SING N N 3 6BY S02 C03 SING N N 4 6BY C03 C04 SING N N 5 6BY C04 O05 SING N N 6 6BY C04 C06 SING N N 7 6BY C06 N07 SING N N 8 6BY C12 N07 SING N N 9 6BY C12 C11 SING N N 10 6BY N07 C08 SING N N 11 6BY C11 O10 SING N N 12 6BY C08 C09 SING N N 13 6BY O10 C09 SING N N 14 6BY C03 H1 SING N N 15 6BY C03 H2 SING N N 16 6BY C04 H3 SING N N 17 6BY O05 H4 SING N N 18 6BY C06 H5 SING N N 19 6BY C06 H6 SING N N 20 6BY C08 H8 SING N N 21 6BY C08 H9 SING N N 22 6BY C09 H10 SING N N 23 6BY C09 H11 SING N N 24 6BY C11 H12 SING N N 25 6BY C11 H13 SING N N 26 6BY C12 H14 SING N N 27 6BY C12 H15 SING N N 28 6BY O01 H16 SING N N 29 # 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 6BY SMILES ACDLabs 12.01 "OS(CC(O)CN1CCOCC1)(=O)=O" 6BY InChI InChI 1.03 "InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/t7-/m1/s1" 6BY InChIKey InChI 1.03 NUFBIAUZAMHTSP-SSDOTTSWSA-N 6BY SMILES_CANONICAL CACTVS 3.385 "O[C@H](CN1CCOCC1)C[S](O)(=O)=O" 6BY SMILES CACTVS 3.385 "O[CH](CN1CCOCC1)C[S](O)(=O)=O" 6BY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1COCCN1C[C@H](CS(=O)(=O)O)O" 6BY SMILES "OpenEye OEToolkits" 2.0.4 "C1COCCN1CC(CS(=O)(=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 6BY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid" 6BY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-3-morpholin-4-yl-2-oxidanyl-propane-1-sulfonic 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 6BY "Create component" 2016-03-04 RCSB 6BY "Initial release" 2017-03-08 RCSB #