data_HAO # _chem_comp.id HAO _chem_comp.name "{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-01 _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 253.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAO _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 3NI3 _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.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 HAO N N8 N 0 1 N N N Y Y N -10.722 13.362 -1.340 3.815 -3.172 0.220 N8 HAO 1 HAO N9 N9 N 0 1 N N N Y N N -11.619 14.401 -1.108 2.715 -2.374 0.083 N9 HAO 2 HAO C10 C10 C 0 1 N N N Y N N -12.605 14.638 -1.973 2.852 -1.033 0.074 C10 HAO 3 HAO O11 O11 O 0 1 N N N N N N -12.718 13.963 -2.990 3.954 -0.534 0.188 O11 HAO 4 HAO CA C12 C 0 1 Y N N Y N N -13.561 15.776 -1.739 1.663 -0.171 -0.074 C12 HAO 5 HAO C13 C13 C 0 1 Y N N Y N N -14.482 16.062 -2.746 0.395 -0.741 -0.199 C13 HAO 6 HAO C14 C14 C 0 1 Y N N N N N -13.518 16.558 -0.575 1.802 1.223 -0.084 C14 HAO 7 HAO C15 C15 C 0 1 N N N N N N -12.582 17.045 1.648 3.095 3.213 0.024 C15 HAO 8 HAO O15 O15 O 0 1 N N N N N N -12.607 16.283 0.436 3.030 1.786 0.042 O15 HAO 9 HAO C17 C17 C 0 1 Y N N N N N -14.427 17.609 -0.446 0.680 2.027 -0.224 C17 HAO 10 HAO C18 C18 C 0 1 Y N N N N N -15.354 17.875 -1.458 -0.570 1.458 -0.353 C18 HAO 11 HAO C19 C19 C 0 1 Y N N Y N N -15.391 17.110 -2.628 -0.716 0.074 -0.338 C19 HAO 12 HAO N20 N20 N 0 1 N N N Y N N -16.258 17.352 -3.665 -1.988 -0.495 -0.464 N20 HAO 13 HAO C21 C21 C 0 1 N N N Y N N -16.668 18.560 -4.108 -3.057 0.118 0.082 C21 HAO 14 HAO O22 O22 O 0 1 N N N N N N -16.591 19.554 -3.413 -2.930 1.204 0.610 O22 HAO 15 HAO C C23 C 0 1 N N N Y N Y -17.736 18.551 -4.979 -4.397 -0.539 0.037 C23 HAO 16 HAO O O24 O 0 1 N N N Y N Y -18.260 17.504 -5.381 -4.524 -1.623 -0.490 O24 HAO 17 HAO H HN8 H 0 1 N N N Y Y N -10.053 13.327 -0.598 4.326 -2.942 1.059 HN8 HAO 18 HAO H13 H13 H 0 1 N N N Y N N -14.490 15.456 -3.640 0.280 -1.815 -0.189 H13 HAO 19 HAO H15 H15 H 0 1 N N N N N N -11.789 16.661 2.307 2.504 3.615 0.846 H15 HAO 20 HAO H15A H15A H 0 0 N N N N N N -12.384 18.101 1.413 4.132 3.531 0.133 H15A HAO 21 HAO H15B H15B H 0 0 N N N N N N -13.554 16.958 2.156 2.700 3.582 -0.923 H15B HAO 22 HAO H17 H17 H 0 1 N N N N N N -14.414 18.222 0.443 0.786 3.102 -0.231 H17 HAO 23 HAO H18 H18 H 0 1 N N N N N N -16.055 18.687 -1.334 -1.439 2.089 -0.461 H18 HAO 24 HAO HN20 HN20 H 0 0 N N N Y N N -16.623 16.552 -4.141 -2.101 -1.330 -0.944 HN20 HAO 25 HAO OXT O5 O 0 1 N Y N Y N Y -18.259 19.801 -5.436 -5.465 0.073 0.582 O5 HAO 26 HAO H2 H9 H 0 1 N Y N Y Y N -11.219 12.495 -1.382 3.558 -4.148 0.209 H9 HAO 27 HAO H10 H10 H 0 1 N N N Y N N -11.523 14.970 -0.291 1.835 -2.773 -0.008 H10 HAO 28 HAO HXT H11 H 0 1 N Y N Y N Y -18.987 19.644 -6.026 -6.311 -0.391 0.529 H11 HAO 29 # 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 HAO N N9 SING N N 1 HAO N H SING N N 2 HAO C10 N9 SING N N 3 HAO C10 CA SING N N 4 HAO O11 C10 DOUB N N 5 HAO CA C14 SING Y N 6 HAO C13 CA DOUB Y N 7 HAO C13 C19 SING Y N 8 HAO C13 H13 SING N N 9 HAO C14 C17 DOUB Y N 10 HAO C14 O15 SING N N 11 HAO C15 H15 SING N N 12 HAO C15 H15A SING N N 13 HAO C15 H15B SING N N 14 HAO O15 C15 SING N N 15 HAO C17 H17 SING N N 16 HAO C18 C17 SING Y N 17 HAO C18 H18 SING N N 18 HAO C19 C18 DOUB Y N 19 HAO N20 C19 SING N N 20 HAO N20 HN20 SING N N 21 HAO C21 N20 SING N N 22 HAO C21 O22 DOUB N N 23 HAO C C21 SING N N 24 HAO C OXT SING N N 25 HAO O C DOUB N N 26 HAO N H2 SING N N 27 HAO N9 H10 SING N N 28 HAO OXT HXT SING N N 29 # 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 HAO SMILES ACDLabs 12.01 "O=C(O)C(=O)Nc1ccc(OC)c(C(=O)NN)c1" HAO InChI InChI 1.03 "InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)" HAO InChIKey InChI 1.03 GRLLMVZTTMERGI-UHFFFAOYSA-N HAO SMILES_CANONICAL CACTVS 3.370 "COc1ccc(NC(=O)C(O)=O)cc1C(=O)NN" HAO SMILES CACTVS 3.370 "COc1ccc(NC(=O)C(O)=O)cc1C(=O)NN" HAO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O" HAO SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1C(=O)NN)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 HAO "SYSTEMATIC NAME" ACDLabs 12.01 "{[3-(hydrazinylcarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid" HAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[3-(aminocarbamoyl)-4-methoxy-phenyl]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 HAO "Create component" 2010-07-01 RCSB HAO "Modify aromatic_flag" 2011-06-04 RCSB HAO "Modify descriptor" 2011-06-04 RCSB HAO "Modify leaving atom flag" 2012-03-14 RCSB HAO "Modify backbone" 2023-11-03 PDBE #