data_2TY # _chem_comp.id 2TY _chem_comp.name "2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H18 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 2005-07-07 _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 314.336 _chem_comp.one_letter_code Y _chem_comp.three_letter_code 2TY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 2TY N N N 0 1 N N N Y Y N 25.619 -1.163 3.085 -0.140 -1.771 0.303 N 2TY 1 2TY CA CA C 0 1 N N S Y N N 26.841 -1.955 3.187 1.041 -2.125 1.049 CA 2TY 2 2TY CB CB C 0 1 N N N N N N 27.701 -1.684 1.934 1.484 -0.975 1.962 CB 2TY 3 2TY C C C 0 1 N N N Y N Y 27.782 -1.594 4.317 0.813 -3.384 1.873 C 2TY 4 2TY O O O 0 1 N N N Y N Y 27.839 -0.449 4.767 -0.266 -3.658 2.388 O 2TY 5 2TY CG CG C 0 1 Y N N N N N 27.028 -1.560 0.569 2.940 -1.060 2.353 CG 2TY 6 2TY CD1 CD1 C 0 1 Y N N N N N 27.004 -2.683 -0.311 3.907 -0.448 1.570 CD1 2TY 7 2TY OX1 OX1 O 0 1 N N N N N N 27.577 -3.817 0.098 3.575 0.238 0.440 OX1 2TY 8 2TY CE1 CE1 C 0 1 Y N N N N N 26.384 -2.600 -1.595 5.248 -0.536 1.944 CE1 2TY 9 2TY CD2 CD2 C 0 1 Y N N N N N 26.434 -0.313 0.207 3.282 -1.757 3.502 CD2 2TY 10 2TY CE2 CE2 C 0 1 Y N N N N N 25.792 -0.220 -1.109 4.622 -1.845 3.876 CE2 2TY 11 2TY NX1 NX1 N 0 1 N N N N N N 25.156 0.994 -1.577 4.967 -2.548 5.037 NX1 2TY 12 2TY CZ CZ C 0 1 Y N N N N N 25.780 -1.354 -1.979 5.606 -1.235 3.098 CZ 2TY 13 2TY OH OH O 0 1 N N N N N N 25.167 -1.203 -3.197 6.920 -1.310 3.449 OH 2TY 14 2TY "C1'" "C1'" C 0 1 Y N N N N N 23.777 4.279 -0.282 4.609 -5.754 6.293 "C1'" 2TY 15 2TY "C6'" "C6'" C 0 1 Y N N N N N 22.489 3.957 0.293 3.537 -5.521 7.145 "C6'" 2TY 16 2TY "C5'" "C5'" C 0 1 Y N N N N N 21.948 4.786 1.380 2.604 -6.533 7.368 "C5'" 2TY 17 2TY "C4'" "C4'" C 0 1 Y N N N N N 22.700 5.942 1.898 2.750 -7.768 6.738 "C4'" 2TY 18 2TY "C3'" "C3'" C 0 1 Y N N N N N 23.983 6.260 1.321 3.830 -7.993 5.885 "C3'" 2TY 19 2TY "C2'" "C2'" C 0 1 Y N N N N N 24.532 5.426 0.223 4.764 -6.981 5.661 "C2'" 2TY 20 2TY C2 C2 C 0 1 N N N N N N 24.368 3.436 -1.396 5.616 -4.663 6.053 C2 2TY 21 2TY C1 C1 C 0 1 N N N N N N 25.067 2.216 -0.864 5.217 -3.810 4.882 C1 2TY 22 2TY OXT OXT O 0 1 N Y N Y N Y ? ? ? 1.894 -4.191 1.990 OXT 2TY 23 2TY H 1HN H 0 1 N N N Y Y N 25.549 -0.556 3.876 -0.240 -2.106 -0.640 H 2TY 24 2TY H2 2HN H 0 1 N Y N Y Y N 24.827 -1.773 3.062 -0.737 -1.040 0.652 H2 2TY 25 2TY HA HA H 0 1 N N N Y N N 26.474 -2.982 3.332 1.811 -2.365 0.307 HA 2TY 26 2TY HB2 1HB H 0 1 N N N N N N 28.322 -2.587 1.840 1.320 -0.008 1.467 HB2 2TY 27 2TY HB3 2HB H 0 1 N N N N N N 28.211 -0.726 2.113 0.859 -0.946 2.865 HB3 2TY 28 2TY HX1 HX1 H 0 1 N N N N N N 28.512 -3.683 0.195 3.081 -0.335 -0.166 HX1 2TY 29 2TY HE1 HE1 H 0 1 N N N N N N 26.370 -3.451 -2.260 6.014 -0.060 1.337 HE1 2TY 30 2TY HD2 HD2 H 0 1 N N N N N N 26.457 0.532 0.879 2.515 -2.233 4.109 HD2 2TY 31 2TY HH HOH H 0 1 N N N N N N 24.225 -1.168 -3.076 7.249 -2.213 3.321 HH 2TY 32 2TY "H6'" "H6'" H 0 1 N N N N N N 21.927 3.111 -0.075 3.415 -4.561 7.640 "H6'" 2TY 33 2TY "H5'" "H5'" H 0 1 N N N N N N 20.985 4.544 1.805 1.762 -6.358 8.032 "H5'" 2TY 34 2TY "H4'" "H4'" H 0 1 N N N N N N 22.296 6.543 2.699 2.023 -8.556 6.912 "H4'" 2TY 35 2TY "H3'" "H3'" H 0 1 N N N N N N 24.545 7.106 1.688 3.944 -8.955 5.394 "H3'" 2TY 36 2TY "H2'" "H2'" H 0 1 N N N N N N 25.494 5.667 -0.205 5.603 -7.165 4.995 "H2'" 2TY 37 2TY H21 1H2 H 0 1 N N N N N N 25.108 4.048 -1.933 6.608 -5.097 5.881 H21 2TY 38 2TY H22 2H2 H 0 1 N N N N N N 23.555 3.114 -2.063 5.696 -4.017 6.934 H22 2TY 39 2TY H1 H1 H 0 1 N N N N N N 25.525 2.274 0.112 5.163 -4.305 3.895 H1 2TY 40 2TY HXT HXT H 0 1 N Y N Y N Y 0.590 0.227 0.709 1.746 -5.006 2.515 HXT 2TY 41 # 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 2TY N CA SING N N 1 2TY N H SING N N 2 2TY N H2 SING N N 3 2TY CA CB SING N N 4 2TY CA C SING N N 5 2TY CA HA SING N N 6 2TY CB CG SING N N 7 2TY CB HB2 SING N N 8 2TY CB HB3 SING N N 9 2TY C O DOUB N N 10 2TY C OXT SING N N 11 2TY CG CD1 SING Y N 12 2TY CG CD2 DOUB Y N 13 2TY CD1 OX1 SING N N 14 2TY CD1 CE1 DOUB Y N 15 2TY OX1 HX1 SING N N 16 2TY CE1 CZ SING Y N 17 2TY CE1 HE1 SING N N 18 2TY CD2 CE2 SING Y N 19 2TY CD2 HD2 SING N N 20 2TY CE2 NX1 SING N N 21 2TY CE2 CZ DOUB Y N 22 2TY NX1 C1 DOUB N N 23 2TY CZ OH SING N N 24 2TY OH HH SING N N 25 2TY "C1'" "C6'" DOUB Y N 26 2TY "C1'" "C2'" SING Y N 27 2TY "C1'" C2 SING N N 28 2TY "C6'" "C5'" SING Y N 29 2TY "C6'" "H6'" SING N N 30 2TY "C5'" "C4'" DOUB Y N 31 2TY "C5'" "H5'" SING N N 32 2TY "C4'" "C3'" SING Y N 33 2TY "C4'" "H4'" SING N N 34 2TY "C3'" "C2'" DOUB Y N 35 2TY "C3'" "H3'" SING N N 36 2TY "C2'" "H2'" SING N N 37 2TY C2 C1 SING N N 38 2TY C2 H21 SING N N 39 2TY C2 H22 SING N N 40 2TY C1 H1 SING N N 41 2TY OXT HXT SING N N 42 # 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 2TY SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2cc(\N=C\Cc1ccccc1)c(O)cc2O" 2TY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cc(N=CCc2ccccc2)c(O)cc1O)C(O)=O" 2TY SMILES CACTVS 3.341 "N[CH](Cc1cc(N=CCc2ccccc2)c(O)cc1O)C(O)=O" 2TY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C\C=N\c2cc(c(cc2O)O)C[C@@H](C(=O)O)N" 2TY SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC=Nc2cc(c(cc2O)O)CC(C(=O)O)N" 2TY InChI InChI 1.03 "InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1" 2TY InChIKey InChI 1.03 BSKROLLIUIDPDT-KUJOXMSCSA-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 2TY "SYSTEMATIC NAME" ACDLabs 10.04 "2-hydroxy-5-{[(1E)-2-phenylethylidene]amino}-L-tyrosine" 2TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[2,4-dihydroxy-5-(phenethylideneamino)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 2TY "Create component" 2005-07-07 RCSB 2TY "Modify descriptor" 2011-06-04 RCSB 2TY "Modify backbone" 2023-11-03 PDBE #