data_EKA # _chem_comp.id EKA _chem_comp.name "[cyclohexyl(hydroxy)amino](oxo)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-16 _chem_comp.pdbx_modified_date 2019-01-11 _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 187.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKA _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 6C55 _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 EKA C02 C1 C 0 1 N N N 1.783 3.055 51.743 2.659 0.319 0.001 C02 EKA 1 EKA C03 C2 C 0 1 N N N 2.354 4.501 51.873 1.165 0.363 0.001 C03 EKA 2 EKA C06 C3 C 0 1 N N N 2.160 4.759 54.403 -1.007 -0.740 0.001 C06 EKA 3 EKA C07 C4 C 0 1 N N N 3.563 4.531 55.037 -1.496 -0.003 1.249 C07 EKA 4 EKA C08 C5 C 0 1 N N N 3.479 4.208 56.494 -3.026 0.042 1.249 C08 EKA 5 EKA C09 C6 C 0 1 N N N 2.581 5.162 57.208 -3.514 0.777 -0.001 C09 EKA 6 EKA C10 C7 C 0 1 N N N 1.146 5.208 56.649 -3.025 0.040 -1.250 C10 EKA 7 EKA C11 C8 C 0 1 N N N 1.175 5.602 55.204 -1.495 -0.005 -1.249 C11 EKA 8 EKA N04 N1 N 0 1 N N N 2.426 5.297 53.043 0.457 -0.784 0.001 N04 EKA 9 EKA O01 O1 O 0 1 N N N 1.949 2.386 50.724 3.234 -0.748 -0.003 O01 EKA 10 EKA O05 O2 O 0 1 N N N 2.952 6.681 52.861 1.128 -2.030 0.002 O05 EKA 11 EKA O12 O3 O 0 1 N N N 2.661 4.981 50.823 0.590 1.432 -0.000 O12 EKA 12 EKA O13 O4 O 0 1 N N N 1.043 2.597 52.584 3.366 1.464 0.000 O13 EKA 13 EKA H1 H1 H 0 1 N N N 1.706 3.765 54.280 -1.401 -1.757 0.001 H1 EKA 14 EKA H2 H2 H 0 1 N N N 4.055 3.696 54.517 -1.148 -0.527 2.140 H2 EKA 15 EKA H3 H3 H 0 1 N N N 4.161 5.445 54.911 -1.103 1.013 1.249 H3 EKA 16 EKA H4 H4 H 0 1 N N N 3.086 3.188 56.613 -3.419 -0.975 1.249 H4 EKA 17 EKA H5 H5 H 0 1 N N N 4.486 4.266 56.933 -3.374 0.567 2.138 H5 EKA 18 EKA H6 H6 H 0 1 N N N 2.531 4.865 58.266 -4.603 0.809 -0.001 H6 EKA 19 EKA H7 H7 H 0 1 N N N 3.015 6.170 57.131 -3.120 1.794 -0.002 H7 EKA 20 EKA H8 H8 H 0 1 N N N 0.557 5.944 57.216 -3.418 -0.976 -1.249 H8 EKA 21 EKA H9 H9 H 0 1 N N N 0.684 4.214 56.747 -3.372 0.564 -2.140 H9 EKA 22 EKA H10 H10 H 0 1 N N N 1.470 6.659 55.130 -1.102 1.012 -1.250 H10 EKA 23 EKA H11 H11 H 0 1 N N N 0.169 5.471 54.780 -1.147 -0.530 -2.139 H11 EKA 24 EKA H12 H12 H 0 1 N N N 3.149 6.827 51.943 0.537 -2.795 0.002 H12 EKA 25 EKA H13 H13 H 0 1 N N N 0.707 1.759 52.288 4.329 1.385 0.001 H13 EKA 26 # 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 EKA O01 C02 DOUB N N 1 EKA O12 C03 DOUB N N 2 EKA C02 C03 SING N N 3 EKA C02 O13 SING N N 4 EKA C03 N04 SING N N 5 EKA O05 N04 SING N N 6 EKA N04 C06 SING N N 7 EKA C06 C07 SING N N 8 EKA C06 C11 SING N N 9 EKA C07 C08 SING N N 10 EKA C11 C10 SING N N 11 EKA C08 C09 SING N N 12 EKA C10 C09 SING N N 13 EKA C06 H1 SING N N 14 EKA C07 H2 SING N N 15 EKA C07 H3 SING N N 16 EKA C08 H4 SING N N 17 EKA C08 H5 SING N N 18 EKA C09 H6 SING N N 19 EKA C09 H7 SING N N 20 EKA C10 H8 SING N N 21 EKA C10 H9 SING N N 22 EKA C11 H10 SING N N 23 EKA C11 H11 SING N N 24 EKA O05 H12 SING N N 25 EKA O13 H13 SING N N 26 # 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 EKA SMILES ACDLabs 12.01 "C(C(N(C1CCCCC1)O)=O)(O)=O" EKA InChI InChI 1.03 "InChI=1S/C8H13NO4/c10-7(8(11)12)9(13)6-4-2-1-3-5-6/h6,13H,1-5H2,(H,11,12)" EKA InChIKey InChI 1.03 HMDGECZILRJLEV-UHFFFAOYSA-N EKA SMILES_CANONICAL CACTVS 3.385 "ON(C1CCCCC1)C(=O)C(O)=O" EKA SMILES CACTVS 3.385 "ON(C1CCCCC1)C(=O)C(O)=O" EKA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)N(C(=O)C(=O)O)O" EKA SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)N(C(=O)C(=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 EKA "SYSTEMATIC NAME" ACDLabs 12.01 "[cyclohexyl(hydroxy)amino](oxo)acetic acid" EKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[cyclohexyl(oxidanyl)amino]-2-oxidanylidene-ethanoic 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 EKA "Create component" 2018-01-16 RCSB EKA "Initial release" 2019-01-16 RCSB #