data_1TY # _chem_comp.id 1TY _chem_comp.name "3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHEXA-1,4-DIEN-1-YL}ALANINE" _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 1TY _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 1TY N N N 0 1 N N N Y Y N 25.612 -1.038 3.153 4.884 -4.556 0.662 N 1TY 1 1TY CA CA C 0 1 N N S Y N N 26.851 -1.815 3.217 4.237 -3.350 0.148 CA 1TY 2 1TY CB CB C 0 1 N N N N N N 27.655 -1.472 1.919 3.856 -2.421 1.305 CB 1TY 3 1TY C C C 0 1 N N N Y N Y 27.772 -1.459 4.364 5.224 -2.716 -0.818 C 1TY 4 1TY O O O 0 1 N N N Y N Y 27.826 -0.315 4.805 6.442 -2.762 -0.714 O 1TY 5 1TY CG CG C 0 1 N N N N N N 26.967 -1.411 0.552 3.202 -1.161 0.826 CG 1TY 6 1TY CD1 CD1 C 0 1 N N N N N N 26.840 -2.582 -0.282 1.731 -1.195 0.619 CD1 1TY 7 1TY OX1 OX1 O 0 1 N N N N N N 27.329 -3.768 0.136 1.068 -2.207 0.828 OX1 1TY 8 1TY CE1 CE1 C 0 1 N N N N N N 26.194 -2.477 -1.548 1.074 0.042 0.147 CE1 1TY 9 1TY CD2 CD2 C 0 1 N N N N N N 26.457 -0.124 0.146 3.886 -0.036 0.587 CD2 1TY 10 1TY CE2 CE2 C 0 1 N N N N N N 25.807 -0.051 -1.143 3.232 1.205 0.115 CE2 1TY 11 1TY NX1 NX1 N 0 1 N N N N N N 25.260 1.199 -1.655 3.903 2.290 -0.115 NX1 1TY 12 1TY CZ CZ C 0 1 N N N N N N 25.681 -1.212 -1.973 1.763 1.163 -0.090 CZ 1TY 13 1TY OH OH O 0 1 N N N N N N 25.054 -1.069 -3.187 1.122 2.303 -0.531 OH 1TY 14 1TY "C3'" "C3'" C 0 1 Y N N N N N 24.115 6.318 1.090 4.001 6.449 1.049 "C3'" 1TY 15 1TY "C2'" "C2'" C 0 1 Y N N N N N 24.461 5.379 0.063 4.457 5.399 0.252 "C2'" 1TY 16 1TY "C1'" "C1'" C 0 1 Y N N N N N 23.606 4.255 -0.197 5.529 4.634 0.684 "C1'" 1TY 17 1TY "C6'" "C6'" C 0 1 Y N N N N N 22.407 4.074 0.568 6.157 4.893 1.892 "C6'" 1TY 18 1TY "C5'" "C5'" C 0 1 Y N N N N N 22.056 5.009 1.595 5.701 5.943 2.689 "C5'" 1TY 19 1TY "C4'" "C4'" C 0 1 Y N N N N N 22.930 6.144 1.852 4.623 6.721 2.267 "C4'" 1TY 20 1TY C2 C2 C 0 1 N N N N N N 23.970 3.255 -1.286 6.022 3.498 -0.178 C2 1TY 21 1TY C1 C1 C 0 1 N N N N N N 25.279 2.504 -0.987 5.331 2.173 0.130 C1 1TY 22 1TY OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.597 -2.078 -1.843 OXT 1TY 23 1TY H 1HN H 0 1 N N N Y Y N 25.550 -0.443 3.954 5.500 -5.050 0.056 H 1TY 24 1TY H2 2HN H 0 1 N Y N Y Y N 24.829 -1.659 3.138 4.536 -4.948 1.509 H2 1TY 25 1TY HA HA H 0 1 N N N Y N N 26.556 -2.868 3.340 3.335 -3.626 -0.412 HA 1TY 26 1TY HB2 1HB H 0 1 N N N N N N 28.335 -2.330 1.815 4.735 -2.154 1.903 HB2 1TY 27 1TY HB3 2HB H 0 1 N N N N N N 28.077 -0.470 2.086 3.151 -2.922 1.979 HB3 1TY 28 1TY HE1 HE1 H 0 1 N N N N N N 26.093 -3.346 -2.181 -0.000 0.005 -0.001 HE1 1TY 29 1TY HD2 HD2 H 0 1 N N N N N N 26.556 0.747 0.777 4.961 0.001 0.734 HD2 1TY 30 1TY HH HOH H 0 1 N N N N N N 24.114 -1.036 -3.056 0.199 2.106 -0.721 HH 1TY 31 1TY "H3'" "H3'" H 0 1 N N N N N N 24.760 7.162 1.285 3.162 7.055 0.720 "H3'" 1TY 32 1TY "H2'" "H2'" H 0 1 N N N N N N 25.363 5.517 -0.514 3.966 5.194 -0.696 "H2'" 1TY 33 1TY "H6'" "H6'" H 0 1 N N N N N N 21.765 3.228 0.369 6.998 4.292 2.229 "H6'" 1TY 34 1TY "H5'" "H5'" H 0 1 N N N N N N 21.153 4.873 2.172 6.186 6.155 3.638 "H5'" 1TY 35 1TY "H4'" "H4'" H 0 1 N N N N N N 22.676 6.855 2.624 4.268 7.539 2.887 "H4'" 1TY 36 1TY H21 1H2 H 0 1 N N N N N N 24.112 3.816 -2.221 5.894 3.752 -1.238 H21 1TY 37 1TY H22 2H2 H 0 1 N N N N N N 23.157 2.518 -1.367 7.103 3.388 -0.023 H22 1TY 38 1TY H11 1H1 H 0 1 N N N N N N 26.131 3.092 -1.358 5.729 1.390 -0.524 H11 1TY 39 1TY H12 2H1 H 0 1 N N N N N N 25.378 2.358 0.099 5.501 1.859 1.166 H12 1TY 40 1TY HXT HXT H 0 1 N Y N Y N Y 0.578 0.224 0.720 5.198 -1.657 -2.494 HXT 1TY 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 1TY N CA SING N N 1 1TY N H SING N N 2 1TY N H2 SING N N 3 1TY CA CB SING N N 4 1TY CA C SING N N 5 1TY CA HA SING N N 6 1TY CB CG SING N N 7 1TY CB HB2 SING N N 8 1TY CB HB3 SING N N 9 1TY C O DOUB N N 10 1TY C OXT SING N N 11 1TY CG CD1 SING N N 12 1TY CG CD2 DOUB N N 13 1TY CD1 OX1 DOUB N N 14 1TY CD1 CE1 SING N N 15 1TY CE1 CZ DOUB N N 16 1TY CE1 HE1 SING N N 17 1TY CD2 CE2 SING N N 18 1TY CD2 HD2 SING N N 19 1TY CE2 NX1 DOUB N N 20 1TY CE2 CZ SING N N 21 1TY NX1 C1 SING N N 22 1TY CZ OH SING N N 23 1TY OH HH SING N N 24 1TY "C3'" "C2'" DOUB Y N 25 1TY "C3'" "C4'" SING Y N 26 1TY "C3'" "H3'" SING N N 27 1TY "C2'" "C1'" SING Y N 28 1TY "C2'" "H2'" SING N N 29 1TY "C1'" "C6'" DOUB Y N 30 1TY "C1'" C2 SING N N 31 1TY "C6'" "C5'" SING Y N 32 1TY "C6'" "H6'" SING N N 33 1TY "C5'" "C4'" DOUB Y N 34 1TY "C5'" "H5'" SING N N 35 1TY "C4'" "H4'" SING N N 36 1TY C2 C1 SING N N 37 1TY C2 H21 SING N N 38 1TY C2 H22 SING N N 39 1TY C1 H11 SING N N 40 1TY C1 H12 SING N N 41 1TY 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 1TY SMILES ACDLabs 10.04 "O=C2C=C(O)/C(=N/CCc1ccccc1)C=C2CC(C(=O)O)N" 1TY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC1=CC(=NCCc2ccccc2)C(=CC1=O)O)C(O)=O" 1TY SMILES CACTVS 3.341 "N[CH](CC1=CC(=NCCc2ccccc2)C(=CC1=O)O)C(O)=O" 1TY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC/N=C/2\C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N" 1TY SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N" 1TY 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/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/b19-14+/t13-/m0/s1" 1TY InChIKey InChI 1.03 JCOGSGITPATJKQ-AZDDOORDSA-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 1TY "SYSTEMATIC NAME" ACDLabs 10.04 "3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine" 1TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[(3E)-4-hydroxy-6-oxo-3-phenethylimino-1-cyclohexa-1,4-dienyl]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 1TY "Create component" 2005-07-07 RCSB 1TY "Modify descriptor" 2011-06-04 RCSB 1TY "Modify backbone" 2023-11-03 PDBE #