data_HOO # _chem_comp.id HOO _chem_comp.name "(2~{S})-2-azanyl-3-[2,5-bis(oxidanylidene)imidazol-4-yl]propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H7 N3 O4" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-07 _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 185.137 _chem_comp.one_letter_code H _chem_comp.three_letter_code HOO _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 6GPV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HOO C C C 0 1 N N N Y N Y 7.492 -9.545 -11.433 3.024 0.014 0.168 C HOO 1 HOO O O O 0 1 N N N Y N Y 7.710 -8.503 -12.079 3.720 0.134 -0.813 O HOO 2 HOO N N N 0 1 N N N Y Y N 6.722 -10.986 -13.230 1.395 1.410 -0.973 N HOO 3 HOO CA CA C 0 1 N N S Y N N 7.810 -10.810 -12.247 1.585 0.458 0.130 CA HOO 4 HOO CB CB C 0 1 N N N N N N 9.129 -10.577 -12.999 0.682 -0.758 -0.085 CB HOO 5 HOO CG CG C 0 1 N N N N N N 10.373 -11.363 -12.541 -0.762 -0.332 -0.001 CG HOO 6 HOO ND1 ND1 N 0 1 N N N N N N 10.490 -12.481 -11.826 -1.210 0.868 0.218 ND1 HOO 7 HOO CE1 CE1 C 0 1 N N N N N N 11.810 -12.738 -11.776 -2.552 0.859 0.223 CE1 HOO 8 HOO OAG OAG O 0 1 N N N N N N 12.356 -13.684 -11.209 -3.247 1.839 0.402 OAG HOO 9 HOO NE2 NE2 N 0 1 N N N N N N 12.486 -11.812 -12.449 -3.023 -0.381 0.001 NE2 HOO 10 HOO CD2 CD2 C 0 1 N N N N N N 11.582 -10.970 -12.931 -1.962 -1.204 -0.158 CD2 HOO 11 HOO OAM OAM O 0 1 N N N N N N 11.906 -9.881 -13.682 -1.982 -2.396 -0.379 OAM HOO 12 HOO H H4 H 0 1 N N N Y Y N 5.859 -11.138 -12.749 1.933 2.251 -0.821 H4 HOO 13 HOO H2 H5 H 0 1 N Y N Y Y N 6.648 -10.165 -13.796 1.627 0.988 -1.859 H5 HOO 14 HOO HA H7 H 0 1 N N N Y N N 7.895 -11.683 -11.583 1.328 0.939 1.074 H7 HOO 15 HOO H8 H8 H 0 1 N N N N N N 9.369 -9.507 -12.914 0.877 -1.186 -1.068 H8 HOO 16 HOO H9 H9 H 0 1 N N N N N N 8.953 -10.831 -14.055 0.886 -1.503 0.684 H9 HOO 17 HOO H10 H10 H 0 1 N N N N N N 13.478 -11.761 -12.568 -3.958 -0.638 -0.041 H10 HOO 18 HOO OXT OXT O 0 1 N Y N Y N Y 7.026 -9.417 -10.173 3.533 -0.520 1.290 O1 HOO 19 HOO HXT HXT H 0 1 N Y N Y N Y 6.931 -8.496 -9.962 4.460 -0.794 1.265 H1 HOO 20 # 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 HOO OAM CD2 DOUB N N 1 HOO N CA SING N N 2 HOO CB CG SING N N 3 HOO CB CA SING N N 4 HOO CD2 CG SING N N 5 HOO CD2 NE2 SING N N 6 HOO CG ND1 DOUB N N 7 HOO NE2 CE1 SING N N 8 HOO CA C SING N N 9 HOO O C DOUB N N 10 HOO ND1 CE1 SING N N 11 HOO CE1 OAG DOUB N N 12 HOO N H SING N N 13 HOO N H2 SING N N 14 HOO CA HA SING N N 15 HOO CB H8 SING N N 16 HOO CB H9 SING N N 17 HOO NE2 H10 SING N N 18 HOO C OXT SING N N 19 HOO OXT HXT SING N N 20 # 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 HOO InChI InChI 1.03 "InChI=1S/C6H7N3O4/c7-2(5(11)12)1-3-4(10)9-6(13)8-3/h2H,1,7H2,(H,11,12)(H,9,10,13)/t2-/m0/s1" HOO InChIKey InChI 1.03 HQYOJZBTFAOZED-REOHCLBHSA-N HOO SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC1=NC(=O)NC1=O)C(O)=O" HOO SMILES CACTVS 3.385 "N[CH](CC1=NC(=O)NC1=O)C(O)=O" HOO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C1=NC(=O)NC1=O)[C@@H](C(=O)O)N" HOO SMILES "OpenEye OEToolkits" 2.0.6 "C(C1=NC(=O)NC1=O)C(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id HOO _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 "(2~{S})-2-azanyl-3-[2,5-bis(oxidanylidene)imidazol-4-yl]propanoic 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 HOO "Create component" 2018-06-07 EBI HOO "Initial release" 2019-02-27 RCSB HOO "Modify backbone" 2023-11-03 PDBE #