data_4LZ # _chem_comp.id 4LZ _chem_comp.name "O-[2-(triaza-1,2-dien-2-ium-1-yl)ethyl]-L-tyrosine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H15 N4 O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-04-14 _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 251.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4LZ _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 4WVS _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 4LZ C C C 0 1 N N N Y N Y -10.381 -858.127 9.969 5.237 -0.391 0.072 C 4LZ 1 4LZ N N N 0 1 N N N Y Y N -10.465 -856.123 8.674 3.728 1.393 0.741 N 4LZ 2 4LZ O O O 0 1 N N N Y N Y -9.595 -858.590 10.766 6.037 0.475 -0.197 O 4LZ 3 4LZ N6 N6 N 0 1 N N N N N N -13.582 -848.247 7.720 -5.306 0.361 -0.111 N6 4LZ 4 4LZ N7 N7 N 1 1 N N N N N N -14.043 -847.629 6.758 -6.228 -0.178 -0.461 N7 4LZ 5 4LZ N8 N8 N 0 1 N N N N N N -14.465 -847.060 5.869 -7.150 -0.717 -0.811 N8 4LZ 6 4LZ CA CA C 0 1 N N S Y N N -10.801 -856.665 9.975 3.806 -0.027 0.370 CA 4LZ 7 4LZ CB CB C 0 1 N N N N N N -12.306 -856.481 10.255 2.946 -0.278 -0.870 CB 4LZ 8 4LZ CG CG C 0 1 Y N N N N N -12.771 -855.056 10.051 1.498 -0.031 -0.536 CG 4LZ 9 4LZ OH OH O 0 1 N N N N N N -13.702 -851.026 9.523 -2.468 0.643 0.379 OH 4LZ 10 4LZ CZ CZ C 0 1 Y N N N N N -13.405 -852.368 9.601 -1.162 0.421 0.078 CZ 4LZ 11 4LZ C31 C31 C 0 1 N N N N N N -14.270 -850.518 8.300 -3.221 -0.472 0.860 C31 4LZ 12 4LZ C32 C32 C 0 1 N N N N N N -14.551 -849.054 8.501 -4.659 -0.032 1.144 C32 4LZ 13 4LZ CD1 CD1 C 0 1 Y N N N N N -12.645 -854.113 11.063 0.956 1.230 -0.700 CD1 4LZ 14 4LZ CD2 CD2 C 0 1 Y N N N N N -13.249 -854.633 8.816 0.711 -1.069 -0.072 CD2 4LZ 15 4LZ CE1 CE1 C 0 1 Y N N N N N -12.963 -852.780 10.849 -0.371 1.459 -0.394 CE1 4LZ 16 4LZ CE2 CE2 C 0 1 Y N N N N N -13.561 -853.303 8.583 -0.618 -0.846 0.235 CE2 4LZ 17 4LZ OXT OXT O 0 1 N Y N Y N Y -10.845 -858.771 8.931 5.623 -1.676 0.099 OXT 4LZ 18 4LZ H HN H 0 1 N N N Y Y N -10.726 -855.159 8.637 4.062 1.981 -0.008 HN 4LZ 19 4LZ H2 HNA H 0 1 N Y N Y Y N -9.480 -856.207 8.522 2.789 1.646 1.008 HNA 4LZ 20 4LZ HXT HXT H 0 1 N Y N Y N Y -10.471 -859.644 8.906 6.551 -1.860 -0.099 HXT 4LZ 21 4LZ HN8 HN8 H 0 1 N N N N N N -13.841 -847.069 5.088 -7.068 -1.498 -1.381 HN8 4LZ 22 4LZ HA HA H 0 1 N N N Y N N -10.233 -856.137 10.755 3.440 -0.638 1.195 HA 4LZ 23 4LZ HB HB H 0 1 N N N N N N -12.872 -857.136 9.576 3.255 0.398 -1.669 HB 4LZ 24 4LZ HBA HBA H 0 1 N N N N N N -12.507 -856.771 11.297 3.073 -1.309 -1.198 HBA 4LZ 25 4LZ H31 H31 H 0 1 N N N N N N -13.559 -850.653 7.472 -3.225 -1.260 0.107 H31 4LZ 26 4LZ H32 H32 H 0 1 N N N N N N -15.205 -851.051 8.071 -2.769 -0.848 1.777 H32 4LZ 27 4LZ H33 H33 H 0 1 N N N N N N -14.456 -848.807 9.569 -4.651 0.815 1.829 H33 4LZ 28 4LZ H34 H34 H 0 1 N N N N N N -15.573 -848.828 8.162 -5.210 -0.858 1.593 H34 4LZ 29 4LZ HD1 HD1 H 0 1 N N N N N N -12.293 -854.424 12.035 1.572 2.038 -1.067 HD1 4LZ 30 4LZ HD2 HD2 H 0 1 N N N N N N -13.380 -855.355 8.023 1.134 -2.055 0.051 HD2 4LZ 31 4LZ HE1 HE1 H 0 1 N N N N N N -12.867 -852.065 11.652 -0.792 2.446 -0.518 HE1 4LZ 32 4LZ HE2 HE2 H 0 1 N N N N N N -13.924 -852.993 7.614 -1.231 -1.655 0.602 HE2 4LZ 33 # 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 4LZ OXT C SING N N 1 4LZ C CA SING N N 2 4LZ C O DOUB N N 3 4LZ N CA SING N N 4 4LZ N H SING N N 5 4LZ N H2 SING N N 6 4LZ OXT HXT SING N N 7 4LZ N7 N6 DOUB N N 8 4LZ N6 C32 SING N N 9 4LZ N8 N7 DOUB N N 10 4LZ N8 HN8 SING N N 11 4LZ CA CB SING N N 12 4LZ CA HA SING N N 13 4LZ CG CB SING N N 14 4LZ CB HB SING N N 15 4LZ CB HBA SING N N 16 4LZ CD2 CG DOUB Y N 17 4LZ CG CD1 SING Y N 18 4LZ C31 OH SING N N 19 4LZ OH CZ SING N N 20 4LZ CE2 CZ DOUB Y N 21 4LZ CZ CE1 SING Y N 22 4LZ C31 C32 SING N N 23 4LZ C31 H31 SING N N 24 4LZ C31 H32 SING N N 25 4LZ C32 H33 SING N N 26 4LZ C32 H34 SING N N 27 4LZ CE1 CD1 DOUB Y N 28 4LZ CD1 HD1 SING N N 29 4LZ CE2 CD2 SING Y N 30 4LZ CD2 HD2 SING N N 31 4LZ CE1 HE1 SING N N 32 4LZ CE2 HE2 SING N N 33 # 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 4LZ SMILES ACDLabs 12.01 "C(C(N)Cc1ccc(OCC\N=[N+]=N)cc1)(=O)O" 4LZ InChI InChI 1.03 "InChI=1S/C11H14N4O3/c12-10(11(16)17)7-8-1-3-9(4-2-8)18-6-5-14-15-13/h1-4,10,13H,5-7,12H2/p+1/t10-/m0/s1" 4LZ InChIKey InChI 1.03 VEKASIBNRYZXIE-JTQLQIEISA-O 4LZ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(OCCN=[N+]=N)cc1)C(O)=O" 4LZ SMILES CACTVS 3.385 "N[CH](Cc1ccc(OCCN=[N+]=N)cc1)C(O)=O" 4LZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C[C@@H](C(=O)O)N)OCCN=[N+]=N" 4LZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CC(C(=O)O)N)OCCN=[N+]=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 4LZ "SYSTEMATIC NAME" ACDLabs 12.01 "O-[2-(triaza-1,2-dien-2-ium-1-yl)ethyl]-L-tyrosine" 4LZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "azanylidene-[2-[4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenoxy]ethylimino]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4LZ "Create component" 2015-04-14 RCSB 4LZ "Initial release" 2015-05-06 RCSB 4LZ "Modify backbone" 2023-11-03 PDBE #