data_TY5 # _chem_comp.id TY5 _chem_comp.name O-benzyl-L-tyrosine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H17 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-10 _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 271.311 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TY5 _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 3NZJ _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 TY5 O O O 0 1 N N N Y N Y 10.887 -139.063 21.408 -6.356 -1.042 -0.330 O TY5 1 TY5 C C C 0 1 N N N Y N Y 10.723 -137.879 21.733 -5.738 -0.190 0.263 C TY5 2 TY5 CA CA C 0 1 N N S Y N N 11.097 -137.445 23.158 -4.241 -0.304 0.403 CA TY5 3 TY5 N N N 0 1 N N N Y Y N 10.391 -138.367 24.109 -3.834 -1.698 0.185 N TY5 4 TY5 CB CB C 0 1 N N N N N N 12.661 -137.492 23.313 -3.562 0.594 -0.633 CB TY5 5 TY5 CG CG C 0 1 Y N N N N N 13.071 -137.005 24.716 -2.072 0.575 -0.414 CG TY5 6 TY5 CD2 CD2 C 0 1 Y N N N N N 13.423 -137.911 25.745 -1.487 1.496 0.435 CD2 TY5 7 TY5 CE2 CE2 C 0 1 Y N N N N N 13.793 -137.436 27.032 -0.120 1.481 0.637 CE2 TY5 8 TY5 CZ CZ C 0 1 Y N N N N N 13.810 -136.029 27.295 0.665 0.540 -0.013 CZ TY5 9 TY5 CE1 CE1 C 0 1 Y N N N N N 13.455 -135.134 26.259 0.076 -0.383 -0.864 CE1 TY5 10 TY5 CD1 CD1 C 0 1 Y N N N N N 13.089 -135.603 24.990 -1.291 -0.367 -1.059 CD1 TY5 11 TY5 OH OH O 0 1 N N N N N N 14.166 -135.441 28.533 2.010 0.524 0.184 OH TY5 12 TY5 C49 C49 C 0 1 N N N N N N 14.570 -136.131 29.745 2.756 -0.473 -0.518 C49 TY5 13 TY5 C50 C50 C 0 1 Y N N N N N 16.003 -136.666 29.760 4.218 -0.338 -0.179 C50 TY5 14 TY5 C51 C51 C 0 1 Y N N N N N 16.991 -136.063 28.937 5.031 0.483 -0.938 C51 TY5 15 TY5 C52 C52 C 0 1 Y N N N N N 18.326 -136.546 28.936 6.372 0.607 -0.627 C52 TY5 16 TY5 C53 C53 C 0 1 Y N N N N N 18.680 -137.642 29.767 6.900 -0.090 0.444 C53 TY5 17 TY5 C54 C54 C 0 1 Y N N N N N 17.695 -138.248 30.594 6.087 -0.910 1.204 C54 TY5 18 TY5 C55 C55 C 0 1 Y N N N N N 16.357 -137.761 30.595 4.745 -1.030 0.895 C55 TY5 19 TY5 HA H32 H 0 1 N N N Y N N 10.784 -136.413 23.376 -3.945 0.008 1.405 H32 TY5 20 TY5 H H H 0 1 N N N Y Y N 10.614 -138.111 25.050 -4.218 -2.303 0.896 H TY5 21 TY5 H41 H41 H 0 1 N N N N N N 13.008 -138.526 23.173 -3.787 0.227 -1.635 H41 TY5 22 TY5 H41A H41A H 0 0 N N N N N N 13.120 -136.841 22.555 -3.932 1.614 -0.528 H41A TY5 23 TY5 H43 H43 H 0 1 N N N N N N 13.410 -138.973 25.550 -2.099 2.228 0.941 H43 TY5 24 TY5 H44 H44 H 0 1 N N N N N N 14.061 -138.135 27.810 0.336 2.201 1.300 H44 TY5 25 TY5 H46 H46 H 0 1 N N N N N N 13.466 -134.071 26.449 0.686 -1.116 -1.372 H46 TY5 26 TY5 H47 H47 H 0 1 N N N N N N 12.819 -134.901 24.215 -1.751 -1.089 -1.718 H47 TY5 27 TY5 H49 H49 H 0 1 N N N N N N 14.476 -135.417 30.577 2.405 -1.462 -0.226 H49 TY5 28 TY5 H49A H49A H 0 0 N N N N N N 13.896 -136.991 29.875 2.619 -0.340 -1.592 H49A TY5 29 TY5 H51 H51 H 0 1 N N N N N N 16.724 -135.229 28.305 4.618 1.028 -1.774 H51 TY5 30 TY5 H52 H52 H 0 1 N N N N N N 19.070 -136.082 28.306 7.008 1.248 -1.220 H52 TY5 31 TY5 H53 H53 H 0 1 N N N N N N 19.694 -138.014 29.771 7.948 0.006 0.687 H53 TY5 32 TY5 H54 H54 H 0 1 N N N N N N 17.963 -139.082 31.225 6.500 -1.455 2.040 H54 TY5 33 TY5 H55 H55 H 0 1 N N N N N N 15.613 -138.222 31.228 4.109 -1.668 1.491 H55 TY5 34 TY5 OXT OXT O 0 1 N Y N Y N Y ? ? ? -6.383 0.862 0.793 OXT TY5 35 TY5 HXT HXT H 0 1 N Y N Y N Y ? ? ? -7.342 0.893 0.674 HXT TY5 36 TY5 H2 H2 H 0 1 N Y N Y Y N 9.403 -138.297 23.970 -4.098 -2.012 -0.737 H2 TY5 37 # 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 TY5 O C DOUB N N 1 TY5 C CA SING N N 2 TY5 CA CB SING N N 3 TY5 CA N SING N N 4 TY5 CA HA SING N N 5 TY5 N H SING N N 6 TY5 CB CG SING N N 7 TY5 CB H41 SING N N 8 TY5 CB H41A SING N N 9 TY5 CG CD1 DOUB Y N 10 TY5 CG CD2 SING Y N 11 TY5 CD2 CE2 DOUB Y N 12 TY5 CD2 H43 SING N N 13 TY5 CE2 CZ SING Y N 14 TY5 CE2 H44 SING N N 15 TY5 CE1 CZ DOUB Y N 16 TY5 CZ OH SING N N 17 TY5 CD1 CE1 SING Y N 18 TY5 CE1 H46 SING N N 19 TY5 CD1 H47 SING N N 20 TY5 OH C49 SING N N 21 TY5 C49 C50 SING N N 22 TY5 C49 H49 SING N N 23 TY5 C49 H49A SING N N 24 TY5 C51 C50 DOUB Y N 25 TY5 C50 C55 SING Y N 26 TY5 C52 C51 SING Y N 27 TY5 C51 H51 SING N N 28 TY5 C52 C53 DOUB Y N 29 TY5 C52 H52 SING N N 30 TY5 C53 C54 SING Y N 31 TY5 C53 H53 SING N N 32 TY5 C54 C55 DOUB Y N 33 TY5 C54 H54 SING N N 34 TY5 C55 H55 SING N N 35 TY5 C OXT SING N N 36 TY5 OXT HXT SING N N 37 TY5 N H2 SING N N 38 # 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 TY5 SMILES ACDLabs 12.01 "O=C(O)C(N)Cc2ccc(OCc1ccccc1)cc2" TY5 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O" TY5 SMILES CACTVS 3.370 "N[CH](Cc1ccc(OCc2ccccc2)cc1)C(O)=O" TY5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2ccc(cc2)C[C@@H](C(=O)O)N" TY5 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2ccc(cc2)CC(C(=O)O)N" TY5 InChI InChI 1.03 "InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1" TY5 InChIKey InChI 1.03 KAFHLONDOVSENM-HNNXBMFYSA-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 TY5 "SYSTEMATIC NAME" ACDLabs 12.01 O-benzyl-L-tyrosine TY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-(4-phenylmethoxyphenyl)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 TY5 "Create component" 2010-12-10 RCSB TY5 "Modify aromatic_flag" 2011-06-04 RCSB TY5 "Modify descriptor" 2011-06-04 RCSB TY5 "Modify backbone" 2023-11-03 PDBE #