data_EKQ # _chem_comp.id EKQ _chem_comp.name "(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-26 _chem_comp.pdbx_modified_date 2018-05-11 _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 292.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKQ _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 6G3H _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 EKQ C10 C1 C 0 1 N N S -15.887 -24.121 -8.582 -3.046 -0.265 0.409 C10 EKQ 1 EKQ C15 C2 C 0 1 N N N -14.496 -24.721 -8.336 -3.397 -1.679 0.794 C15 EKQ 2 EKQ O01 O1 O 0 1 N N N -16.984 -17.480 -2.612 4.780 2.532 1.362 O01 EKQ 3 EKQ C02 C3 C 0 1 N N N -17.589 -18.530 -3.124 3.903 1.789 0.668 C02 EKQ 4 EKQ O03 O2 O 0 1 N N N -18.680 -18.882 -2.790 2.879 2.286 0.262 O03 EKQ 5 EKQ C04 C4 C 0 1 N N N -16.782 -19.246 -4.169 4.196 0.337 0.395 C04 EKQ 6 EKQ C05 C5 C 0 1 N N S -17.680 -19.960 -5.167 3.046 -0.274 -0.408 C05 EKQ 7 EKQ N06 N1 N 0 1 N N N -17.036 -21.218 -5.682 1.824 -0.270 0.408 N06 EKQ 8 EKQ C07 C6 C 0 1 N N N -15.613 -21.143 -6.119 0.624 -0.271 -0.441 C07 EKQ 9 EKQ C08 C7 C 0 1 N N N -15.137 -22.364 -6.868 -0.625 -0.268 0.442 C08 EKQ 10 EKQ N09 N2 N 0 1 N N N -15.906 -22.696 -8.104 -1.824 -0.269 -0.406 N09 EKQ 11 EKQ C11 C8 C 0 1 N N N -16.340 -24.184 -10.034 -4.195 0.344 -0.397 C11 EKQ 12 EKQ C12 C9 C 0 1 N N N -17.827 -24.043 -10.158 -3.899 1.794 -0.677 C12 EKQ 13 EKQ O13 O3 O 0 1 N N N -18.542 -23.888 -9.219 -4.774 2.536 -1.374 O13 EKQ 14 EKQ O14 O4 O 0 1 N N N -18.264 -24.095 -11.397 -2.874 2.291 -0.273 O14 EKQ 15 EKQ O16 O5 O 0 1 N N N -14.462 -25.688 -7.539 -4.483 -1.921 1.545 O16 EKQ 16 EKQ O17 O6 O 0 1 N N N -13.519 -24.231 -8.924 -2.700 -2.596 0.427 O17 EKQ 17 EKQ C18 C10 C 0 1 N N N -18.065 -19.075 -6.356 3.393 -1.690 -0.786 C18 EKQ 18 EKQ O19 O7 O 0 1 N N N -18.097 -19.641 -7.477 2.695 -2.604 -0.415 O19 EKQ 19 EKQ O20 O8 O 0 1 N N N -18.308 -17.880 -6.137 4.479 -1.938 -1.536 O20 EKQ 20 EKQ H1 H1 H 0 1 N N N -16.608 -24.692 -7.979 -2.880 0.326 1.310 H1 EKQ 21 EKQ H2 H2 H 0 1 N N N -17.546 -17.076 -1.962 4.548 3.459 1.513 H2 EKQ 22 EKQ H3 H3 H 0 1 N N N -16.134 -19.986 -3.677 5.121 0.254 -0.175 H3 EKQ 23 EKQ H4 H4 H 0 1 N N N -16.161 -18.514 -4.706 4.303 -0.196 1.340 H4 EKQ 24 EKQ H5 H5 H 0 1 N N N -18.607 -20.241 -4.645 2.881 0.314 -1.311 H5 EKQ 25 EKQ H6 H6 H 0 1 N N N -17.573 -21.528 -6.467 1.816 0.512 1.044 H6 EKQ 26 EKQ H8 H8 H 0 1 N N N -14.983 -21.017 -5.226 0.626 0.617 -1.072 H8 EKQ 27 EKQ H9 H9 H 0 1 N N N -15.498 -20.268 -6.775 0.624 -1.163 -1.068 H9 EKQ 28 EKQ H10 H10 H 0 1 N N N -15.200 -23.226 -6.187 -0.626 -1.156 1.074 H10 EKQ 29 EKQ H11 H11 H 0 1 N N N -14.088 -22.199 -7.155 -0.624 0.624 1.069 H11 EKQ 30 EKQ H12 H12 H 0 1 N N N -15.542 -22.129 -8.843 -1.816 -1.051 -1.043 H12 EKQ 31 EKQ H14 H14 H 0 1 N N N -16.037 -25.152 -10.460 -4.303 -0.193 -1.339 H14 EKQ 32 EKQ H15 H15 H 0 1 N N N -15.857 -23.370 -10.594 -5.121 0.265 0.174 H15 EKQ 33 EKQ H16 H16 H 0 1 N N N -19.442 -23.813 -9.515 -4.540 3.461 -1.529 H16 EKQ 34 EKQ H17 H17 H 0 1 N N N -13.567 -25.994 -7.450 -4.667 -2.844 1.767 H17 EKQ 35 EKQ H18 H18 H 0 1 N N N -18.526 -17.446 -6.953 4.661 -2.862 -1.753 H18 EKQ 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 EKQ O14 C12 DOUB N N 1 EKQ C12 C11 SING N N 2 EKQ C12 O13 SING N N 3 EKQ C11 C10 SING N N 4 EKQ O17 C15 DOUB N N 5 EKQ C10 C15 SING N N 6 EKQ C10 N09 SING N N 7 EKQ C15 O16 SING N N 8 EKQ N09 C08 SING N N 9 EKQ O19 C18 DOUB N N 10 EKQ C08 C07 SING N N 11 EKQ C18 O20 SING N N 12 EKQ C18 C05 SING N N 13 EKQ C07 N06 SING N N 14 EKQ N06 C05 SING N N 15 EKQ C05 C04 SING N N 16 EKQ C04 C02 SING N N 17 EKQ C02 O03 DOUB N N 18 EKQ C02 O01 SING N N 19 EKQ C10 H1 SING N N 20 EKQ O01 H2 SING N N 21 EKQ C04 H3 SING N N 22 EKQ C04 H4 SING N N 23 EKQ C05 H5 SING N N 24 EKQ N06 H6 SING N N 25 EKQ C07 H8 SING N N 26 EKQ C07 H9 SING N N 27 EKQ C08 H10 SING N N 28 EKQ C08 H11 SING N N 29 EKQ N09 H12 SING N N 30 EKQ C11 H14 SING N N 31 EKQ C11 H15 SING N N 32 EKQ O13 H16 SING N N 33 EKQ O16 H17 SING N N 34 EKQ O20 H18 SING N N 35 # 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 EKQ InChI InChI 1.03 "InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1" EKQ InChIKey InChI 1.03 VKZRWSNIWNFCIQ-WDSKDSINSA-N EKQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H](NCCN[C@@H](CC(O)=O)C(O)=O)C(O)=O" EKQ SMILES CACTVS 3.385 "OC(=O)C[CH](NCCN[CH](CC(O)=O)C(O)=O)C(O)=O" EKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CN[C@@H](CC(=O)O)C(=O)O)N[C@@H](CC(=O)O)C(=O)O" EKQ SMILES "OpenEye OEToolkits" 2.0.6 "C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=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 EKQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic 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 EKQ "Create component" 2018-03-26 RCSB EKQ "Initial release" 2018-05-16 RCSB #