data_MPO # _chem_comp.id MPO _chem_comp.name "3[N-MORPHOLINO]PROPANE SULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 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 2000-05-16 _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 209.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPO _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 1EZ1 _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 MPO S1 S1 S 0 1 N N N 12.796 22.682 28.775 0.155 0.070 3.086 S1 MPO 1 MPO O1 O1 O 0 1 N N N 14.086 23.431 28.710 -0.076 1.441 3.379 O1 MPO 2 MPO O2 O2 O 0 1 N N N 12.691 21.694 27.659 1.458 -0.495 3.101 O2 MPO 3 MPO O4 O4 O 0 1 N N N 12.602 27.091 23.162 0.664 -0.268 -4.639 O4 MPO 4 MPO N1 N1 N 0 1 N N N 11.970 26.081 25.743 -0.453 0.325 -2.053 N1 MPO 5 MPO C1 C1 C 0 1 N N N 11.376 23.806 28.661 -0.793 -0.473 1.639 C1 MPO 6 MPO O3 O3 O 0 1 N N N 12.751 21.968 30.088 -0.534 -0.641 4.241 O3 MPO 7 MPO C2 C2 C 0 1 N N N 11.218 24.260 27.223 -0.211 0.168 0.378 C2 MPO 8 MPO C3 C3 C 0 1 N N N 12.417 25.093 26.884 -1.012 -0.290 -0.842 C3 MPO 9 MPO C4 C4 C 0 1 N N N 11.671 25.314 24.483 -1.262 -0.153 -3.182 C4 MPO 10 MPO C5 C5 C 0 1 N N N 11.453 26.269 23.331 -0.632 0.309 -4.496 C5 MPO 11 MPO C6 C6 C 0 1 N N N 12.815 27.931 24.303 1.467 0.229 -3.569 C6 MPO 12 MPO C7 C7 C 0 1 N N N 13.014 27.149 25.599 0.891 -0.236 -2.231 C7 MPO 13 MPO H11 1H1 H 0 1 N N N 10.442 23.352 29.067 -0.736 -1.558 1.554 H11 MPO 14 MPO H12 2H1 H 0 1 N N N 11.455 24.662 29.370 -1.834 -0.172 1.753 H12 MPO 15 MPO HO3 HO3 H 0 1 N N N 11.930 21.491 30.129 -0.066 -0.386 5.047 HO3 MPO 16 MPO H21 1H2 H 0 1 N N N 11.060 23.414 26.513 -0.269 1.253 0.462 H21 MPO 17 MPO H22 2H2 H 0 1 N N N 10.253 24.787 27.035 0.829 -0.133 0.264 H22 MPO 18 MPO H31 1H3 H 0 1 N N N 13.313 24.486 26.615 -0.954 -1.375 -0.927 H31 MPO 19 MPO H32 2H3 H 0 1 N N N 12.858 25.610 27.767 -2.053 0.010 -0.728 H32 MPO 20 MPO H41 1H4 H 0 1 N N N 12.461 24.560 24.256 -1.303 -1.243 -3.163 H41 MPO 21 MPO H42 2H4 H 0 1 N N N 10.811 24.615 24.614 -2.272 0.248 -3.101 H42 MPO 22 MPO H51 1H5 H 0 1 N N N 10.522 26.870 23.455 -1.262 -0.001 -5.330 H51 MPO 23 MPO H52 2H5 H 0 1 N N N 11.177 25.736 22.391 -0.547 1.396 -4.493 H52 MPO 24 MPO H61 1H6 H 0 1 N N N 13.665 28.629 24.127 2.485 -0.145 -3.675 H61 MPO 25 MPO H62 2H6 H 0 1 N N N 11.988 28.671 24.409 1.478 1.318 -3.599 H62 MPO 26 MPO H71 1H7 H 0 1 N N N 13.040 27.822 26.487 1.536 0.102 -1.420 H71 MPO 27 MPO H72 2H7 H 0 1 N N N 14.044 26.730 25.674 0.835 -1.325 -2.219 H72 MPO 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 MPO S1 O1 DOUB N N 1 MPO S1 O2 DOUB N N 2 MPO S1 C1 SING N N 3 MPO S1 O3 SING N N 4 MPO O4 C5 SING N N 5 MPO O4 C6 SING N N 6 MPO N1 C3 SING N N 7 MPO N1 C4 SING N N 8 MPO N1 C7 SING N N 9 MPO C1 C2 SING N N 10 MPO C1 H11 SING N N 11 MPO C1 H12 SING N N 12 MPO O3 HO3 SING N N 13 MPO C2 C3 SING N N 14 MPO C2 H21 SING N N 15 MPO C2 H22 SING N N 16 MPO C3 H31 SING N N 17 MPO C3 H32 SING N N 18 MPO C4 C5 SING N N 19 MPO C4 H41 SING N N 20 MPO C4 H42 SING N N 21 MPO C5 H51 SING N N 22 MPO C5 H52 SING N N 23 MPO C6 C7 SING N N 24 MPO C6 H61 SING N N 25 MPO C6 H62 SING N N 26 MPO C7 H71 SING N N 27 MPO C7 H72 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 MPO SMILES ACDLabs 10.04 "O=S(=O)(O)CCCN1CCOCC1" MPO SMILES_CANONICAL CACTVS 3.341 "O[S](=O)(=O)CCCN1CCOCC1" MPO SMILES CACTVS 3.341 "O[S](=O)(=O)CCCN1CCOCC1" MPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1COCCN1CCCS(=O)(=O)O" MPO SMILES "OpenEye OEToolkits" 1.5.0 "C1COCCN1CCCS(=O)(=O)O" MPO InChI InChI 1.03 "InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)" MPO InChIKey InChI 1.03 DVLFYONBTKHTER-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 MPO "SYSTEMATIC NAME" ACDLabs 10.04 "3-morpholin-4-ylpropane-1-sulfonic acid" MPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-morpholin-4-ylpropane-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 MPO "Create component" 2000-05-16 RCSB MPO "Modify descriptor" 2011-06-04 RCSB ##