data_EPE # _chem_comp.id EPE _chem_comp.name "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HEPES _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 238.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EPE _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 1CXQ _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 EPE N1 N1 N 0 1 N N N 61.652 47.337 51.616 -0.820 -0.330 0.258 N1 EPE 1 EPE C2 C2 C 0 1 N N N 63.051 46.905 51.967 -1.669 0.557 1.061 C2 EPE 2 EPE C3 C3 C 0 1 N N N 63.962 47.257 50.796 -1.693 0.072 2.511 C3 EPE 3 EPE N4 N4 N 0 1 N N N 63.551 46.544 49.578 -0.342 0.147 3.079 N4 EPE 4 EPE C5 C5 C 0 1 N N N 62.151 46.910 49.248 0.507 -0.740 2.276 C5 EPE 5 EPE C6 C6 C 0 1 N N N 61.218 46.554 50.402 0.531 -0.255 0.826 C6 EPE 6 EPE C7 C7 C 0 1 N N N 64.368 46.893 48.385 -0.416 -0.441 4.423 C7 EPE 7 EPE C8 C8 C 0 1 N N N 65.854 46.721 48.613 0.966 -0.395 5.076 C8 EPE 8 EPE O8 O8 O 0 1 N N N 66.240 45.400 48.979 1.402 0.961 5.174 O8 EPE 9 EPE C9 C9 C 0 1 N N N 60.685 46.992 52.709 -0.746 0.258 -1.085 C9 EPE 10 EPE C10 C10 C 0 1 N N N 60.870 47.974 53.893 0.128 -0.621 -1.980 C10 EPE 11 EPE S S S 0 1 N N N 59.559 47.692 55.090 0.219 0.104 -3.640 S EPE 12 EPE O1S O1S O 0 1 N N N 59.732 48.694 56.115 -1.019 -0.001 -4.327 O1S EPE 13 EPE O2S O2S O 0 1 N N N 59.737 46.327 55.596 0.986 1.301 -3.646 O2S EPE 14 EPE O3S O3S O 0 1 N N N 58.331 47.863 54.358 1.110 -0.870 -4.397 O3S EPE 15 EPE H21 1H2 H 0 1 N N N 63.405 47.334 52.932 -2.683 0.551 0.659 H21 EPE 16 EPE H22 2H2 H 0 1 N N N 63.111 45.828 52.251 -1.271 1.571 1.024 H22 EPE 17 EPE H31 1H3 H 0 1 N N N 64.013 48.358 50.630 -2.044 -0.959 2.543 H31 EPE 18 EPE H32 2H3 H 0 1 N N N 65.034 47.072 51.038 -2.367 0.702 3.093 H32 EPE 19 EPE H51 1H5 H 0 1 N N N 62.060 47.982 48.958 1.520 -0.734 2.677 H51 EPE 20 EPE H52 2H5 H 0 1 N N N 61.817 46.449 48.288 0.109 -1.754 2.313 H52 EPE 21 EPE H61 1H6 H 0 1 N N N 61.169 45.456 50.592 1.204 -0.885 0.244 H61 EPE 22 EPE H62 2H6 H 0 1 N N N 60.143 46.711 50.150 0.881 0.775 0.794 H62 EPE 23 EPE H71 1H7 H 0 1 N N N 64.033 46.316 47.491 -0.748 -1.476 4.348 H71 EPE 24 EPE H72 2H7 H 0 1 N N N 64.136 47.925 48.032 -1.123 0.124 5.029 H72 EPE 25 EPE H81 1H8 H 0 1 N N N 66.427 47.061 47.719 1.673 -0.961 4.470 H81 EPE 26 EPE H82 2H8 H 0 1 N N N 66.220 47.457 49.365 0.911 -0.832 6.073 H82 EPE 27 EPE HO8 HO8 H 0 1 N N N 67.172 45.292 49.122 2.275 0.945 5.590 HO8 EPE 28 EPE H91 1H9 H 0 1 N N N 59.631 46.964 52.345 -1.748 0.323 -1.509 H91 EPE 29 EPE H92 2H9 H 0 1 N N N 60.772 45.927 53.027 -0.313 1.256 -1.022 H92 EPE 30 EPE H101 1H10 H 0 0 N N N 61.885 47.904 54.349 1.131 -0.687 -1.557 H101 EPE 31 EPE H102 2H10 H 0 0 N N N 60.921 49.037 53.560 -0.304 -1.620 -2.044 H102 EPE 32 EPE HOS3 3HOS H 0 0 N N N 57.638 47.714 54.990 1.194 -0.529 -5.298 HOS3 EPE 33 # # 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 EPE N1 C2 SING N N 1 EPE N1 C6 SING N N 2 EPE N1 C9 SING N N 3 EPE C2 C3 SING N N 4 EPE C2 H21 SING N N 5 EPE C2 H22 SING N N 6 EPE C3 N4 SING N N 7 EPE C3 H31 SING N N 8 EPE C3 H32 SING N N 9 EPE N4 C5 SING N N 10 EPE N4 C7 SING N N 11 EPE C5 C6 SING N N 12 EPE C5 H51 SING N N 13 EPE C5 H52 SING N N 14 EPE C6 H61 SING N N 15 EPE C6 H62 SING N N 16 EPE C7 C8 SING N N 17 EPE C7 H71 SING N N 18 EPE C7 H72 SING N N 19 EPE C8 O8 SING N N 20 EPE C8 H81 SING N N 21 EPE C8 H82 SING N N 22 EPE O8 HO8 SING N N 23 EPE C9 C10 SING N N 24 EPE C9 H91 SING N N 25 EPE C9 H92 SING N N 26 EPE C10 S SING N N 27 EPE C10 H101 SING N N 28 EPE C10 H102 SING N N 29 EPE S O1S DOUB N N 30 EPE S O2S DOUB N N 31 EPE S O3S SING N N 32 EPE O3S HOS3 SING N N 33 # # 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 EPE SMILES ACDLabs 10.04 "O=S(=O)(O)CCN1CCN(CCO)CC1" EPE SMILES_CANONICAL CACTVS 3.341 "OCCN1CCN(CC1)CC[S](O)(=O)=O" EPE SMILES CACTVS 3.341 "OCCN1CCN(CC1)CC[S](O)(=O)=O" EPE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CN(CCN1CCO)CCS(=O)(=O)O" EPE SMILES "OpenEye OEToolkits" 1.5.0 "C1CN(CCN1CCO)CCS(=O)(=O)O" EPE InChI InChI 1.03 "InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)" EPE InChIKey InChI 1.03 JKMHFZQWWAIEOD-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 EPE "SYSTEMATIC NAME" ACDLabs 10.04 "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid" EPE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-(2-hydroxyethyl)piperazin-1-yl]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 EPE "Create component" 1999-07-08 RCSB EPE "Modify descriptor" 2011-06-04 RCSB EPE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EPE _pdbx_chem_comp_synonyms.name HEPES _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##