data_C0O # _chem_comp.id C0O _chem_comp.name "(~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-03 _chem_comp.pdbx_modified_date 2023-11-03 _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 188.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0O _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 6JN1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 C0O C C1 C 0 1 N N N Y N Y 21.278 0.248 -14.999 -2.996 -0.151 -0.311 C1 C0O 1 C0O CA C2 C 0 1 N N S Y N N 22.769 0.131 -15.284 -1.934 0.231 0.687 C2 C0O 2 C0O C3 C3 C 0 1 N N N N N N 23.011 -0.987 -16.352 -0.817 0.997 -0.025 C3 C0O 3 C0O C4 C4 C 0 1 N N N N N N 22.178 -0.844 -17.666 0.184 1.486 0.990 C4 C0O 4 C0O C5 C5 C 0 1 N N N N N N 22.584 0.154 -18.776 1.457 1.220 0.836 C5 C0O 5 C0O C6 C6 C 0 1 N N R N N N 23.785 1.063 -18.453 1.946 0.593 -0.444 C6 C0O 6 C0O C7 C7 C 0 1 N N N N N N 23.382 2.573 -18.393 2.453 -0.797 -0.161 C7 C0O 7 C0O O O1 O 0 1 N N N Y N Y 20.735 1.032 -15.679 -3.029 -1.273 -0.758 O1 C0O 8 C0O O3 O3 O 0 1 N N N N N N 23.304 3.281 -19.419 3.639 -0.997 -0.049 O3 C0O 9 C0O O4 O4 O 0 1 N N N N N N 23.128 3.177 -17.302 1.587 -1.815 -0.033 O4 C0O 10 C0O N N2 N 0 1 N N N Y Y N 23.489 0.108 -13.994 -1.380 -0.982 1.303 N2 C0O 11 C0O N6 N6 N 0 1 N N N N N N 24.871 0.807 -19.399 3.034 1.407 -1.003 N6 C0O 12 C0O OXT O2 O 0 1 N Y N Y N Y 20.479 -0.469 -14.020 -3.909 0.753 -0.700 O2 C0O 13 C0O HA H1 H 0 1 N N N Y N N 23.053 1.072 -15.778 -2.372 0.863 1.459 H1 C0O 14 C0O H1 H2 H 0 1 N N N N N N 22.760 -1.955 -15.894 -0.320 0.337 -0.736 H2 C0O 15 C0O H3 H3 H 0 1 N N N N N N 24.077 -0.974 -16.622 -1.242 1.849 -0.556 H3 C0O 16 C0O H4 H4 H 0 1 N N N N N N 21.299 -1.456 -17.802 -0.149 2.056 1.846 H4 C0O 17 C0O H5 H5 H 0 1 N N N N N N 22.059 0.210 -19.718 2.156 1.450 1.626 H5 C0O 18 C0O H6 H6 H 0 1 N N N N N N 24.137 0.788 -17.448 1.126 0.542 -1.160 H6 C0O 19 C0O H7 H7 H 0 1 N N N N N N 22.920 4.086 -17.484 1.959 -2.688 0.148 H7 C0O 20 C0O H2 H8 H 0 1 N N N Y Y N 23.210 0.894 -13.442 -2.085 -1.472 1.834 H8 C0O 21 C0O H H9 H 0 1 N N N Y Y N 23.270 -0.737 -13.505 -0.968 -1.585 0.607 H9 C0O 22 C0O H11 H11 H 0 1 N N N N N N 25.647 1.400 -19.184 3.773 1.535 -0.328 H11 C0O 23 C0O H12 H12 H 0 1 N N N N N N 25.153 -0.150 -19.331 3.389 0.999 -1.855 H12 C0O 24 C0O HXT H14 H 0 1 N Y N Y N Y 19.575 -0.181 -14.076 -4.570 0.461 -1.342 H14 C0O 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 C0O O3 C7 DOUB N N 1 C0O N6 C6 SING N N 2 C0O C5 C6 SING N N 3 C0O C5 C4 DOUB N Z 4 C0O C6 C7 SING N N 5 C0O C7 O4 SING N N 6 C0O C4 C3 SING N N 7 C0O C3 CA SING N N 8 C0O O C DOUB N N 9 C0O CA C SING N N 10 C0O CA N SING N N 11 C0O C OXT SING N N 12 C0O CA HA SING N N 13 C0O C3 H1 SING N N 14 C0O C3 H3 SING N N 15 C0O C4 H4 SING N N 16 C0O C5 H5 SING N N 17 C0O C6 H6 SING N N 18 C0O O4 H7 SING N N 19 C0O N H2 SING N N 20 C0O N H SING N N 21 C0O N6 H11 SING N N 22 C0O N6 H12 SING N N 23 C0O OXT HXT SING N N 24 # 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 C0O InChI InChI 1.03 "InChI=1S/C7H12N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-2,4-5H,3,8-9H2,(H,10,11)(H,12,13)/b2-1-/t4-,5+/m1/s1" C0O InChIKey InChI 1.03 PYWMQEZFWCITLG-SHXURVFISA-N C0O SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C\C=C/[C@@H](N)C(O)=O)C(O)=O" C0O SMILES CACTVS 3.385 "N[CH](CC=C[CH](N)C(O)=O)C(O)=O" C0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(/C=C\[C@H](C(=O)O)N)[C@@H](C(=O)O)N" C0O SMILES "OpenEye OEToolkits" 2.0.6 "C(C=CC(C(=O)O)N)C(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id C0O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic 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 C0O "Create component" 2019-04-03 PDBJ C0O "Initial release" 2020-01-15 RCSB C0O "Modify backbone" 2023-11-03 PDBE #