data_EP1 # _chem_comp.id EP1 _chem_comp.name "3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H20 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-20 _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 252.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EP1 _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 1RJM _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 EP1 O2S O2S O 0 1 N N N 12.889 5.991 117.829 -0.049 -1.388 -4.502 O2S EP1 1 EP1 S S S 0 1 N N N 13.266 6.548 116.521 0.410 -0.095 -4.132 S EP1 2 EP1 O3S O3S O 0 1 N N N 12.085 7.135 115.851 1.787 0.184 -3.922 O3S EP1 3 EP1 O1S O1S O 0 1 N N N 14.297 7.582 116.749 0.078 0.744 -5.357 O1S EP1 4 EP1 C11 C11 C 0 1 N N N 13.892 5.328 115.595 -0.626 0.636 -2.836 C11 EP1 5 EP1 C10 C10 C 0 1 N N N 14.273 5.784 114.194 -0.401 -0.111 -1.520 C10 EP1 6 EP1 C9 C9 C 0 1 N N N 13.751 4.744 113.198 -1.275 0.506 -0.427 C9 EP1 7 EP1 N1 N1 N 0 1 N N N 14.432 4.854 111.904 -1.060 -0.211 0.835 N1 EP1 8 EP1 C2 C2 C 0 1 N N N 13.550 4.835 110.745 0.326 0.051 1.239 C2 EP1 9 EP1 C3 C3 C 0 1 N N N 14.239 4.939 109.387 0.588 -0.566 2.613 C3 EP1 10 EP1 N4 N4 N 0 1 N N N 15.741 5.061 109.282 -0.274 0.072 3.614 N4 EP1 11 EP1 C5 C5 C 0 1 N N N 16.553 5.058 110.532 -1.661 -0.190 3.211 C5 EP1 12 EP1 C6 C6 C 0 1 N N N 15.891 4.956 111.903 -1.923 0.427 1.836 C6 EP1 13 EP1 C7 C7 C 0 1 N N N 16.083 6.336 108.585 -0.058 -0.645 4.877 C7 EP1 14 EP1 C8 C8 C 0 1 N N N 15.409 6.504 107.235 1.375 -0.413 5.357 C8 EP1 15 EP1 O8 O8 O 0 1 N N N 15.733 5.399 106.428 1.589 0.984 5.561 O8 EP1 16 EP1 H1S H1S H 0 1 N N N 14.541 7.942 115.904 0.607 0.395 -6.087 H1S EP1 17 EP1 H111 1H11 H 0 0 N N N 13.194 4.459 115.556 -1.675 0.560 -3.123 H111 EP1 18 EP1 H112 2H11 H 0 0 N N N 14.757 4.843 116.106 -0.360 1.685 -2.708 H112 EP1 19 EP1 H101 1H10 H 0 0 N N N 15.366 5.974 114.085 0.647 -0.034 -1.233 H101 EP1 20 EP1 H102 2H10 H 0 0 N N N 13.918 6.816 113.965 -0.667 -1.160 -1.649 H102 EP1 21 EP1 H91 1H9 H 0 1 N N N 12.644 4.807 113.084 -2.324 0.429 -0.714 H91 EP1 22 EP1 H92 2H9 H 0 1 N N N 13.823 3.711 113.611 -1.010 1.555 -0.299 H92 EP1 23 EP1 H21 1H2 H 0 1 N N N 12.778 5.633 110.842 1.006 -0.387 0.508 H21 EP1 24 EP1 H22 2H2 H 0 1 N N N 12.903 3.928 110.775 0.492 1.127 1.287 H22 EP1 25 EP1 H31 1H3 H 0 1 N N N 13.783 5.792 108.833 1.633 -0.415 2.885 H31 EP1 26 EP1 H32 2H3 H 0 1 N N N 13.919 4.068 108.769 0.374 -1.634 2.577 H32 EP1 27 EP1 H51 1H5 H 0 1 N N N 17.198 5.968 110.527 -1.827 -1.266 3.162 H51 EP1 28 EP1 H52 2H5 H 0 1 N N N 17.308 4.241 110.451 -2.341 0.248 3.941 H52 EP1 29 EP1 H61 1H6 H 0 1 N N N 16.330 4.104 112.473 -2.967 0.276 1.564 H61 EP1 30 EP1 H62 2H6 H 0 1 N N N 16.211 5.812 112.543 -1.708 1.495 1.872 H62 EP1 31 EP1 H71 1H7 H 0 1 N N N 17.188 6.443 108.486 -0.221 -1.711 4.721 H71 EP1 32 EP1 H72 2H7 H 0 1 N N N 15.866 7.211 109.242 -0.757 -0.276 5.628 H72 EP1 33 EP1 H81 1H8 H 0 1 N N N 15.663 7.475 106.750 2.074 -0.781 4.606 H81 EP1 34 EP1 H82 2H8 H 0 1 N N N 14.308 6.659 107.324 1.535 -0.946 6.294 H82 EP1 35 EP1 HO8 HO8 H 0 1 N N N 15.311 5.504 105.583 2.502 1.087 5.862 HO8 EP1 36 # 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 EP1 O2S S DOUB N N 1 EP1 S O3S DOUB N N 2 EP1 S O1S SING N N 3 EP1 S C11 SING N N 4 EP1 O1S H1S SING N N 5 EP1 C11 C10 SING N N 6 EP1 C11 H111 SING N N 7 EP1 C11 H112 SING N N 8 EP1 C10 C9 SING N N 9 EP1 C10 H101 SING N N 10 EP1 C10 H102 SING N N 11 EP1 C9 N1 SING N N 12 EP1 C9 H91 SING N N 13 EP1 C9 H92 SING N N 14 EP1 N1 C2 SING N N 15 EP1 N1 C6 SING N N 16 EP1 C2 C3 SING N N 17 EP1 C2 H21 SING N N 18 EP1 C2 H22 SING N N 19 EP1 C3 N4 SING N N 20 EP1 C3 H31 SING N N 21 EP1 C3 H32 SING N N 22 EP1 N4 C5 SING N N 23 EP1 N4 C7 SING N N 24 EP1 C5 C6 SING N N 25 EP1 C5 H51 SING N N 26 EP1 C5 H52 SING N N 27 EP1 C6 H61 SING N N 28 EP1 C6 H62 SING N N 29 EP1 C7 C8 SING N N 30 EP1 C7 H71 SING N N 31 EP1 C7 H72 SING N N 32 EP1 C8 O8 SING N N 33 EP1 C8 H81 SING N N 34 EP1 C8 H82 SING N N 35 EP1 O8 HO8 SING N N 36 # 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 EP1 SMILES ACDLabs 10.04 "O=S(=O)(O)CCCN1CCN(CCO)CC1" EP1 SMILES_CANONICAL CACTVS 3.341 "OCCN1CCN(CCC[S](O)(=O)=O)CC1" EP1 SMILES CACTVS 3.341 "OCCN1CCN(CCC[S](O)(=O)=O)CC1" EP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CN(CCN1CCCS(=O)(=O)O)CCO" EP1 SMILES "OpenEye OEToolkits" 1.5.0 "C1CN(CCN1CCCS(=O)(=O)O)CCO" EP1 InChI InChI 1.03 "InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)" EP1 InChIKey InChI 1.03 OWXMKDGYPWMGEB-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 EP1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" EP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[4-(2-hydroxyethyl)piperazin-1-yl]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 EP1 "Create component" 2003-11-20 RCSB EP1 "Modify descriptor" 2011-06-04 RCSB #