data_ZY9 # _chem_comp.id ZY9 _chem_comp.name "6-(aminomethyl)pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-24 _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 152.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZY9 _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 6HZX _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 ZY9 O O O 0 1 N N N Y N Y 35.567 45.970 7.950 -3.171 -0.176 -0.214 O ZY9 1 ZY9 C C C 0 1 N N N Y N Y 36.771 45.711 7.845 -2.159 0.467 -0.021 C ZY9 2 ZY9 CA C10 C 0 1 Y N N Y N N 37.684 46.732 7.501 -0.846 -0.216 0.026 C10 ZY9 3 ZY9 N11 N11 N 0 1 Y N N Y N N 38.981 46.403 7.250 0.257 0.491 0.237 N11 ZY9 4 ZY9 C9 C9 C 0 1 Y N N N N N 37.258 48.061 7.333 -0.779 -1.598 -0.145 C9 ZY9 5 ZY9 C8 C8 C 0 1 Y N N N N N 38.197 49.025 6.958 0.457 -2.223 -0.097 C8 ZY9 6 ZY9 C6 C6 C 0 1 Y N N N N N 39.525 48.651 6.743 1.583 -1.445 0.120 C6 ZY9 7 ZY9 C7 C7 C 0 1 Y N N Y N N 39.908 47.316 6.896 1.442 -0.076 0.287 C7 ZY9 8 ZY9 C2 C2 C 0 1 N N N Y N N 41.221 46.977 6.685 2.664 0.774 0.523 C2 ZY9 9 ZY9 N N N 0 1 N N N Y Y N 41.373 45.523 6.505 3.129 1.329 -0.755 N ZY9 10 ZY9 OXT O1 O 0 1 N Y N Y N Y 37.304 44.470 7.967 -2.230 1.801 0.144 O1 ZY9 11 ZY9 H1 H1 H 0 1 N N N N N N 36.224 48.332 7.491 -1.678 -2.173 -0.312 H1 ZY9 12 ZY9 H6 H2 H 0 1 N N N N N N 37.897 50.055 6.835 0.540 -3.292 -0.226 H2 ZY9 13 ZY9 H3 H3 H 0 1 N N N N N N 40.256 49.393 6.459 2.561 -1.901 0.163 H3 ZY9 14 ZY9 H4 H4 H 0 1 N N N Y N N 41.818 47.296 7.552 2.414 1.588 1.204 H4 ZY9 15 ZY9 H5 H5 H 0 1 N N N Y N N 41.584 47.490 5.782 3.453 0.162 0.962 H5 ZY9 16 ZY9 H H6 H 0 1 N N N Y Y N 42.337 45.304 6.353 2.394 1.847 -1.213 H6 ZY9 17 ZY9 H2 H7 H 0 1 N Y N Y Y N 41.049 45.050 7.324 3.948 1.903 -0.623 H7 ZY9 18 ZY9 HXT H9 H 0 1 N Y N Y N Y 36.612 43.844 8.143 -3.109 2.203 0.100 H9 ZY9 19 # 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 ZY9 N C2 SING N N 1 ZY9 C2 C7 SING N N 2 ZY9 C6 C7 DOUB Y N 3 ZY9 C6 C8 SING Y N 4 ZY9 C7 N11 SING Y N 5 ZY9 C8 C9 DOUB Y N 6 ZY9 N11 CA DOUB Y N 7 ZY9 C9 CA SING Y N 8 ZY9 CA C SING N N 9 ZY9 C O DOUB N N 10 ZY9 C OXT SING N N 11 ZY9 C9 H1 SING N N 12 ZY9 C8 H6 SING N N 13 ZY9 C6 H3 SING N N 14 ZY9 C2 H4 SING N N 15 ZY9 C2 H5 SING N N 16 ZY9 N H SING N N 17 ZY9 N H2 SING N N 18 ZY9 OXT HXT SING N N 19 # 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 ZY9 InChI InChI 1.03 "InChI=1S/C7H8N2O2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3H,4,8H2,(H,10,11)" ZY9 InChIKey InChI 1.03 KKWKBQBRQWNTPN-UHFFFAOYSA-N ZY9 SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(n1)C(O)=O" ZY9 SMILES CACTVS 3.385 "NCc1cccc(n1)C(O)=O" ZY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(=O)O)CN" ZY9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(=O)O)CN" # _pdbx_chem_comp_identifier.comp_id ZY9 _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 "6-(aminomethyl)pyridine-2-carboxylic 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 ZY9 "Create component" 2018-10-24 EBI ZY9 "Initial release" 2019-09-18 RCSB ZY9 "Modify backbone" 2023-11-03 PDBE #