data_EKD # _chem_comp.id EKD _chem_comp.name "(cyclohexylamino)(oxo)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N O3" _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 171.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKD _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 EKD C02 C1 C 0 1 N N N 1.714 3.054 51.663 2.882 -0.201 0.134 C02 EKD 1 EKD C03 C2 C 0 1 N N N 2.337 4.442 51.875 1.500 0.237 -0.228 C03 EKD 2 EKD C05 C3 C 0 1 N N N 2.120 4.479 54.331 -0.913 -0.104 -0.256 C05 EKD 3 EKD C06 C4 C 0 1 N N N 3.520 4.411 54.893 -1.823 -1.329 -0.366 C06 EKD 4 EKD C07 C5 C 0 1 N N N 3.595 4.287 56.377 -3.239 -0.880 -0.736 C07 EKD 5 EKD C08 C6 C 0 1 N N N 2.665 5.285 57.020 -3.775 0.059 0.346 C08 EKD 6 EKD C09 C7 C 0 1 N N N 1.226 5.232 56.535 -2.865 1.284 0.456 C09 EKD 7 EKD C10 C8 C 0 1 N N N 1.159 5.387 55.040 -1.450 0.836 0.826 C10 EKD 8 EKD N04 N1 N 0 1 N N N 2.481 5.059 53.120 0.442 -0.533 0.098 N04 EKD 9 EKD O01 O1 O 0 1 N N N 1.939 2.405 50.676 3.053 -1.251 0.715 O01 EKD 10 EKD O11 O2 O 0 1 N N N 2.754 5.026 50.981 1.329 1.285 -0.814 O11 EKD 11 EKD O12 O3 O 0 1 N N N 0.988 2.601 52.492 3.938 0.567 -0.191 O12 EKD 12 EKD H1 H1 H 0 1 N N N 1.696 3.471 54.211 -0.890 0.419 -1.212 H1 EKD 13 EKD H2 H2 H 0 1 N N N 4.024 3.539 54.451 -1.441 -1.998 -1.137 H2 EKD 14 EKD H3 H3 H 0 1 N N N 4.051 5.328 54.599 -1.846 -1.851 0.590 H3 EKD 15 EKD H4 H4 H 0 1 N N N 3.301 3.270 56.674 -3.216 -0.358 -1.692 H4 EKD 16 EKD H5 H5 H 0 1 N N N 4.626 4.482 56.708 -3.887 -1.753 -0.814 H5 EKD 17 EKD H6 H6 H 0 1 N N N 2.666 5.102 58.105 -4.784 0.378 0.083 H6 EKD 18 EKD H7 H7 H 0 1 N N N 3.055 6.293 56.818 -3.798 -0.464 1.302 H7 EKD 19 EKD H8 H8 H 0 1 N N N 0.656 6.046 57.008 -2.842 1.806 -0.501 H8 EKD 20 EKD H9 H9 H 0 1 N N N 0.786 4.264 56.817 -3.247 1.953 1.227 H9 EKD 21 EKD H10 H10 H 0 1 N N N 1.400 6.429 54.781 -1.472 0.313 1.782 H10 EKD 22 EKD H11 H11 H 0 1 N N N 0.138 5.152 54.705 -0.801 1.708 0.904 H11 EKD 23 EKD H12 H12 H 0 1 N N N 2.870 5.980 53.142 0.579 -1.371 0.567 H12 EKD 24 EKD H13 H13 H 0 1 N N N 0.687 1.743 52.216 4.812 0.243 0.063 H13 EKD 25 # 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 EKD O01 C02 DOUB N N 1 EKD O11 C03 DOUB N N 2 EKD C02 C03 SING N N 3 EKD C02 O12 SING N N 4 EKD C03 N04 SING N N 5 EKD N04 C05 SING N N 6 EKD C05 C06 SING N N 7 EKD C05 C10 SING N N 8 EKD C06 C07 SING N N 9 EKD C10 C09 SING N N 10 EKD C07 C08 SING N N 11 EKD C09 C08 SING N N 12 EKD C05 H1 SING N N 13 EKD C06 H2 SING N N 14 EKD C06 H3 SING N N 15 EKD C07 H4 SING N N 16 EKD C07 H5 SING N N 17 EKD C08 H6 SING N N 18 EKD C08 H7 SING N N 19 EKD C09 H8 SING N N 20 EKD C09 H9 SING N N 21 EKD C10 H10 SING N N 22 EKD C10 H11 SING N N 23 EKD N04 H12 SING N N 24 EKD O12 H13 SING N N 25 # 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 EKD SMILES ACDLabs 12.01 "C(C(NC1CCCCC1)=O)(O)=O" EKD InChI InChI 1.03 "InChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)" EKD InChIKey InChI 1.03 JXKXKOUBASQQOF-UHFFFAOYSA-N EKD SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(=O)NC1CCCCC1" EKD SMILES CACTVS 3.385 "OC(=O)C(=O)NC1CCCCC1" EKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)NC(=O)C(=O)O" EKD SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)NC(=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 EKD "SYSTEMATIC NAME" ACDLabs 12.01 "(cyclohexylamino)(oxo)acetic acid" EKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(cyclohexylamino)-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 EKD "Create component" 2018-01-16 RCSB EKD "Initial release" 2019-01-16 RCSB #