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 
# 
