data_02Y # _chem_comp.id 02Y _chem_comp.name 6-diazonio-5-oxo-L-norleucine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O3" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-07-18 _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 172.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 02Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3S3J _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 02Y N N N 0 1 N N N Y Y N 1.321 2.166 -22.870 2.140 1.816 -0.282 N 02Y 1 02Y CA CA C 0 1 N N S Y N N 1.293 1.085 -21.904 2.001 0.523 0.401 CA 02Y 2 02Y C2 C2 C 0 1 N N N N N N 1.514 -0.226 -22.631 0.679 -0.130 -0.006 C2 02Y 3 02Y C3 C3 C 0 1 N N N N N N 1.699 0.027 -24.126 -0.488 0.722 0.499 C3 02Y 4 02Y C4 C4 C 0 1 N N N N N N 1.839 -1.234 -24.997 -1.790 0.079 0.098 C4 02Y 5 02Y O O O 0 1 N N N Y N Y 3.408 1.789 -20.952 3.776 -0.151 -0.994 O 02Y 6 02Y O2 O2 O 0 1 N N N N N N 2.873 -1.436 -25.636 -1.786 -0.954 -0.528 O2 02Y 7 02Y C6 C6 C 0 1 N N N N N N 0.682 -2.151 -25.070 -3.098 0.726 0.477 C6 02Y 8 02Y H H H 0 1 N N N Y Y N 0.649 1.989 -23.589 2.974 2.297 0.020 H 02Y 9 02Y HA HA H 0 1 N N N Y N N 0.306 1.067 -21.418 2.012 0.679 1.480 HA 02Y 10 02Y HB1 HB1 H 0 1 N N N N N N 2.415 -0.715 -22.232 0.630 -0.205 -1.092 HB1 02Y 11 02Y HB2 HB2 H 0 1 N N N N N N 0.641 -0.877 -22.479 0.616 -1.127 0.430 HB2 02Y 12 02Y H8 H8 H 0 1 N N N N N N 0.816 0.578 -24.481 -0.439 0.797 1.585 H8 02Y 13 02Y H9 H9 H 0 1 N N N N N N 2.617 0.620 -24.251 -0.425 1.719 0.063 H9 02Y 14 02Y N2 N2 N 1 1 N Y N N N N 0.275 -3.348 -25.949 -4.181 -0.068 -0.014 N2 02Y 15 02Y N3 N3 N 0 1 N Y N N N N 0.131 -4.160 -26.875 -4.965 -0.642 -0.368 N3 02Y 16 02Y H42 H42 H 0 1 N N N N N N 0.704 -2.611 -24.071 -3.164 0.801 1.562 H42 02Y 17 02Y H2 H2 H 0 1 N Y N Y Y N 1.100 3.027 -22.413 2.133 1.698 -1.284 H2 02Y 18 02Y H10 H10 H 0 1 N N N N N N -0.142 -1.448 -25.262 -3.150 1.723 0.040 H10 02Y 19 02Y C C1 C 0 1 N N N Y N Y 2.304 1.292 -20.768 3.146 -0.376 0.012 C1 02Y 20 02Y OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.466 -1.427 0.784 OXT 02Y 21 02Y HXT HXT H 0 1 N Y N Y N Y ? ? ? 4.208 -1.975 0.493 HXT 02Y 22 # 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 02Y N CA SING N N 1 02Y N H SING N N 2 02Y N H2 SING N N 3 02Y CA C SING N N 4 02Y CA HA SING N N 5 02Y C2 CA SING N N 6 02Y C2 HB1 SING N N 7 02Y C2 HB2 SING N N 8 02Y C3 C2 SING N N 9 02Y C3 H8 SING N N 10 02Y C3 H9 SING N N 11 02Y C4 C3 SING N N 12 02Y O C DOUB N N 13 02Y O2 C4 DOUB N N 14 02Y C6 C4 SING N N 15 02Y C6 N2 SING N N 16 02Y C6 H42 SING N N 17 02Y N2 N3 TRIP N N 18 02Y C6 H10 SING N N 19 02Y C OXT SING N N 20 02Y OXT HXT SING N N 21 # 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 02Y SMILES ACDLabs 12.01 "O=C(CCC(N)C(=O)O)C[N+]#N" 02Y InChI InChI 1.03 "InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5H,1-3,7H2/p+1/t5-/m0/s1" 02Y InChIKey InChI 1.03 UUTYCZUIECRVAL-YFKPBYRVSA-O 02Y SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(=O)C[N+]#N)C(O)=O" 02Y SMILES CACTVS 3.370 "N[CH](CCC(=O)C[N+]#N)C(O)=O" 02Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(CC(=O)C[N+]#N)[C@@H](C(=O)O)N" 02Y SMILES "OpenEye OEToolkits" 1.7.2 "C(CC(=O)C[N+]#N)C(C(=O)O)N" # 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 02Y "SYSTEMATIC NAME" ACDLabs 12.01 6-diazonio-5-oxo-L-norleucine 02Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(5S)-5-azanyl-6-oxidanyl-2,6-bis(oxidanylidene)hexane-1-diazonium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 02Y "Create component" 2011-07-18 RCSB 02Y "Modify formula" 2011-08-10 RCSB 02Y "Modify backbone" 2023-11-03 PDBE #