data_0WZ # _chem_comp.id 0WZ _chem_comp.name "3-(1H-pyrazol-1-yl)-L-tyrosine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _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 247.250 _chem_comp.one_letter_code Y _chem_comp.three_letter_code 0WZ _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 4GES _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 0WZ C4 C4 C 0 1 Y N N N N N -12.165 16.385 0.783 -4.636 -1.368 -0.142 C4 0WZ 1 0WZ C3 C3 C 0 1 Y N N N N N -11.370 15.296 0.346 -3.908 -0.228 -0.199 C3 0WZ 2 0WZ N2 N2 N 0 1 Y N N N N N -12.207 14.374 -0.127 -2.627 -0.542 0.098 N2 0WZ 3 0WZ C5 C5 C 0 1 Y N N N N N -13.497 16.010 0.500 -3.773 -2.413 0.206 C5 0WZ 4 0WZ N1 N1 N 0 1 Y N N N N N -13.463 14.791 -0.045 -2.568 -1.920 0.345 N1 0WZ 5 0WZ N N N 0 1 N N N Y Y N -11.484 8.382 0.350 2.207 -1.273 -1.049 N 0WZ 6 0WZ CA CA C 0 1 N N S Y N N -12.806 8.912 0.554 2.894 -0.129 -0.435 CA 0WZ 7 0WZ CB CB C 0 1 N N N N N N -13.276 9.596 -0.691 2.164 0.274 0.849 CB 0WZ 8 0WZ CG CG C 0 1 Y N N N N N -12.430 10.781 -1.027 0.785 0.775 0.506 CG 0WZ 9 0WZ CD1 CD1 C 0 1 Y N N N N N -11.334 10.646 -1.892 0.586 2.117 0.238 CD1 0WZ 10 0WZ CE1 CE1 C 0 1 Y N N N N N -10.526 11.741 -2.182 -0.677 2.583 -0.076 CE1 0WZ 11 0WZ CZ CZ C 0 1 Y N N N N N -10.804 12.970 -1.587 -1.748 1.704 -0.125 CZ 0WZ 12 0WZ OH OH O 0 1 N N N N N N -9.995 14.046 -1.866 -2.990 2.160 -0.434 OH 0WZ 13 0WZ CE2 CE2 C 0 1 Y N N N N N -11.881 13.106 -0.709 -1.547 0.352 0.145 CE2 0WZ 14 0WZ CD2 CD2 C 0 1 Y N N N N N -12.693 12.012 -0.429 -0.276 -0.108 0.455 CD2 0WZ 15 0WZ C C C 0 1 N N N Y N Y -13.721 7.838 1.003 4.313 -0.514 -0.106 C 0WZ 16 0WZ O O1 O 0 1 N N N Y N Y -13.957 6.870 0.260 4.617 -1.679 -0.011 O1 0WZ 17 0WZ H1 H1 H 0 1 N N N N N N -11.825 17.305 1.236 -5.696 -1.455 -0.328 H1 0WZ 18 0WZ H4 H2 H 0 1 N N N N N N -10.293 15.227 0.388 -4.283 0.756 -0.440 H2 0WZ 19 0WZ H3 H3 H 0 1 N N N N N N -14.381 16.601 0.690 -4.052 -3.448 0.336 H3 0WZ 20 0WZ H H4 H 0 1 N N N Y Y N -11.175 7.926 1.185 2.631 -1.518 -1.931 H4 0WZ 21 0WZ H2 H5 H 0 1 N Y N Y Y N -11.501 7.724 -0.402 2.191 -2.064 -0.424 H5 0WZ 22 0WZ HA H7 H 0 1 N N N Y N N -12.757 9.668 1.351 2.897 0.710 -1.130 H7 0WZ 23 0WZ H8 H8 H 0 1 N N N N N N -14.314 9.930 -0.544 2.084 -0.590 1.508 H8 0WZ 24 0WZ H9 H9 H 0 1 N N N N N N -13.236 8.882 -1.526 2.723 1.064 1.351 H9 0WZ 25 0WZ H10 H10 H 0 1 N N N N N N -11.116 9.686 -2.336 1.419 2.804 0.275 H10 0WZ 26 0WZ H11 H11 H 0 1 N N N N N N -9.692 11.639 -2.861 -0.830 3.632 -0.284 H11 0WZ 27 0WZ H12 H12 H 0 1 N N N N N N -10.306 14.808 -1.392 -3.191 2.145 -1.380 H12 0WZ 28 0WZ H13 H13 H 0 1 N N N N N N -13.526 12.116 0.251 -0.116 -1.156 0.660 H13 0WZ 29 0WZ OXT OXT O 0 1 N Y N Y N Y ? ? ? 5.240 0.439 0.082 OXT 0WZ 30 0WZ HXT HXT H 0 1 N Y N Y N Y ? ? ? 6.137 0.144 0.291 HXT 0WZ 31 # 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 0WZ CE1 CD1 DOUB Y N 1 0WZ CE1 CZ SING Y N 2 0WZ CD1 CG SING Y N 3 0WZ OH CZ SING N N 4 0WZ CZ CE2 DOUB Y N 5 0WZ CG CB SING N N 6 0WZ CG CD2 DOUB Y N 7 0WZ CE2 CD2 SING Y N 8 0WZ CE2 N2 SING N N 9 0WZ CB CA SING N N 10 0WZ N2 N1 SING Y N 11 0WZ N2 C3 SING Y N 12 0WZ N1 C5 DOUB Y N 13 0WZ O C DOUB N N 14 0WZ C3 C4 DOUB Y N 15 0WZ N CA SING N N 16 0WZ C5 C4 SING Y N 17 0WZ CA C SING N N 18 0WZ C4 H1 SING N N 19 0WZ C3 H4 SING N N 20 0WZ C5 H3 SING N N 21 0WZ N H SING N N 22 0WZ N H2 SING N N 23 0WZ CA HA SING N N 24 0WZ CB H8 SING N N 25 0WZ CB H9 SING N N 26 0WZ CD1 H10 SING N N 27 0WZ CE1 H11 SING N N 28 0WZ OH H12 SING N N 29 0WZ CD2 H13 SING N N 30 0WZ C OXT SING N N 31 0WZ OXT HXT SING N N 32 # 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 0WZ SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ccc(O)c(c1)n2nccc2" 0WZ InChI InChI 1.03 "InChI=1S/C12H13N3O3/c13-9(12(17)18)6-8-2-3-11(16)10(7-8)15-5-1-4-14-15/h1-5,7,9,16H,6,13H2,(H,17,18)/t9-/m0/s1" 0WZ InChIKey InChI 1.03 OYFZMNFXVOYLDW-VIFPVBQESA-N 0WZ SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(O)c(c1)n2cccn2)C(O)=O" 0WZ SMILES CACTVS 3.370 "N[CH](Cc1ccc(O)c(c1)n2cccn2)C(O)=O" 0WZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnn(c1)c2cc(ccc2O)C[C@@H](C(=O)O)N" 0WZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cnn(c1)c2cc(ccc2O)CC(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 0WZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1H-pyrazol-1-yl)-L-tyrosine" 0WZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(4-oxidanyl-3-pyrazol-1-yl-phenyl)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 0WZ "Create component" 2012-08-16 RCSB 0WZ "Initial release" 2012-08-24 RCSB 0WZ "Modify backbone" 2023-11-03 PDBE #