data_TYQ # _chem_comp.id TYQ _chem_comp.name 3-AMINO-6-HYDROXY-TYROSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-26 _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 212.203 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1D6U _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 TYQ N N N 0 1 N N N Y Y N 66.528 76.418 -3.335 1.439 1.013 1.608 N TYQ 1 TYQ CA CA C 0 1 N N S Y N N 65.759 75.351 -2.678 0.147 0.442 2.011 CA TYQ 2 TYQ C C C 0 1 N N N Y N Y 64.694 75.890 -1.739 0.187 0.092 3.476 C TYQ 3 TYQ O O O 0 1 N N N Y N Y 64.893 76.905 -1.070 1.231 -0.228 3.992 O TYQ 4 TYQ CB CB C 0 1 N N N N N N 66.653 74.461 -1.803 -0.131 -0.819 1.192 CB TYQ 5 TYQ CG CG C 0 1 Y N N N N N 67.975 74.056 -2.389 -0.171 -0.468 -0.272 CG TYQ 6 TYQ CD1 CD1 C 0 1 Y N N N N N 68.079 73.005 -3.307 -1.371 -0.105 -0.864 CD1 TYQ 7 TYQ CD2 CD2 C 0 1 Y N N N N N 69.120 74.752 -2.034 0.987 -0.514 -1.025 CD2 TYQ 8 TYQ CE1 CE1 C 0 1 Y N N N N N 69.315 72.676 -3.848 -1.410 0.223 -2.211 CE1 TYQ 9 TYQ CE2 CE2 C 0 1 Y N N N N N 70.332 74.425 -2.573 0.952 -0.191 -2.373 CE2 TYQ 10 TYQ CZ CZ C 0 1 Y N N N N N 70.436 73.396 -3.474 -0.251 0.178 -2.968 CZ TYQ 11 TYQ OZ OZ O 0 1 N N N N N N 66.957 72.297 -3.662 -2.509 -0.062 -0.121 OZ TYQ 12 TYQ N5 N5 N 0 1 N N N N N N 71.511 75.202 -2.202 2.127 -0.237 -3.136 N5 TYQ 13 TYQ OH OH O 0 1 N N N N N N 71.667 73.117 -4.007 -0.289 0.495 -4.290 OH TYQ 14 TYQ OXT OXT O 0 1 N Y N Y N Y 63.581 75.173 -1.671 -0.936 0.135 4.208 OXT TYQ 15 TYQ H H H 0 1 N N N Y Y N 67.243 76.056 -3.965 1.403 1.135 0.607 H TYQ 16 TYQ H2 HN2 H 0 1 N Y N Y Y N 66.933 77.053 -2.647 2.137 0.306 1.789 H2 TYQ 17 TYQ HA HA H 0 1 N N N Y N N 65.300 74.782 -3.520 -0.643 1.172 1.834 HA TYQ 18 TYQ HB2 1HB H 0 1 N N N N N N 66.815 74.949 -0.813 0.659 -1.548 1.369 HB2 TYQ 19 TYQ HB3 2HB H 0 1 N N N N N N 66.087 73.552 -1.491 -1.090 -1.242 1.491 HB3 TYQ 20 TYQ HD2 HD2 H 0 1 N N N N N N 69.065 75.581 -1.309 1.920 -0.800 -0.563 HD2 TYQ 21 TYQ HE1 HE1 H 0 1 N N N N N N 69.405 71.847 -4.570 -2.345 0.509 -2.671 HE1 TYQ 22 TYQ HZ HOZ H 0 1 N N N N N N 67.027 71.583 -4.285 -2.914 -0.939 -0.180 HZ TYQ 23 TYQ HN51 HN51 H 0 0 N N N N N N 72.415 74.957 -2.604 2.102 -0.011 -4.079 HN51 TYQ 24 TYQ HN52 HN52 H 0 0 N N N N N N 71.595 75.203 -1.185 2.965 -0.495 -2.722 HN52 TYQ 25 TYQ HH HH H 0 1 N N N N N N 72.436 73.611 -3.750 -0.466 -0.325 -4.769 HH TYQ 26 TYQ HXT HXT H 0 1 N Y N Y N Y 62.914 75.510 -1.083 -0.911 -0.089 5.148 HXT TYQ 27 # 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 TYQ N CA SING N N 1 TYQ N H SING N N 2 TYQ N H2 SING N N 3 TYQ CA C SING N N 4 TYQ CA CB SING N N 5 TYQ CA HA SING N N 6 TYQ C O DOUB N N 7 TYQ C OXT SING N N 8 TYQ CB CG SING N N 9 TYQ CB HB2 SING N N 10 TYQ CB HB3 SING N N 11 TYQ CG CD1 DOUB Y N 12 TYQ CG CD2 SING Y N 13 TYQ CD1 CE1 SING Y N 14 TYQ CD1 OZ SING N N 15 TYQ CD2 CE2 DOUB Y N 16 TYQ CD2 HD2 SING N N 17 TYQ CE1 CZ DOUB Y N 18 TYQ CE1 HE1 SING N N 19 TYQ CE2 CZ SING Y N 20 TYQ CE2 N5 SING N N 21 TYQ CZ OH SING N N 22 TYQ OZ HZ SING N N 23 TYQ N5 HN51 SING N N 24 TYQ N5 HN52 SING N N 25 TYQ OH HH SING N N 26 TYQ OXT HXT SING N N 27 # 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 TYQ SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1c(O)cc(O)c(N)c1" TYQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cc(N)c(O)cc1O)C(O)=O" TYQ SMILES CACTVS 3.341 "N[CH](Cc1cc(N)c(O)cc1O)C(O)=O" TYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1N)O)O)C[C@@H](C(=O)O)N" TYQ SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1N)O)O)CC(C(=O)O)N" TYQ InChI InChI 1.03 "InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1" TYQ InChIKey InChI 1.03 OIXIYIGKZVEKPI-LURJTMIESA-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 TYQ "SYSTEMATIC NAME" ACDLabs 10.04 3-amino-6-hydroxy-L-tyrosine TYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(5-amino-2,4-dihydroxy-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 TYQ "Create component" 1999-08-26 EBI TYQ "Modify descriptor" 2011-06-04 RCSB TYQ "Modify backbone" 2023-11-03 PDBE #