data_3TY # _chem_comp.id 3TY _chem_comp.name "3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-11 _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 315.324 _chem_comp.one_letter_code X _chem_comp.three_letter_code 3TY _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 1W5Z _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 3TY N N N 0 1 N N N Y Y N -1.171 3.684 25.844 4.636 -4.535 -0.459 N 3TY 1 3TY CA CA C 0 1 N N S Y N N -1.920 3.750 27.108 4.329 -3.361 0.356 CA 3TY 2 3TY C C C 0 1 N N N Y N Y -1.654 5.012 27.926 3.483 -2.447 -0.516 C 3TY 3 3TY O O O 0 1 N N N Y N Y -0.579 5.590 27.917 3.580 -2.343 -1.731 O 3TY 4 3TY OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.579 -1.741 0.214 OXT 3TY 5 3TY CB CB C 0 1 N N N N N N -1.554 2.670 28.115 5.625 -2.696 0.834 CB 3TY 6 3TY C1 C1 C 0 1 N N N N N N -1.297 1.319 27.514 5.362 -1.476 1.661 C1 3TY 7 3TY C2 C2 C 0 1 N N N N N N -2.467 0.463 27.114 5.150 -1.676 3.119 C2 3TY 8 3TY O2 O2 O 0 1 N N N N N N -3.658 0.823 27.257 5.187 -2.789 3.634 O2 3TY 9 3TY C3 C3 C 0 1 N N N N N N -2.188 -0.862 26.547 4.890 -0.479 3.946 C3 3TY 10 3TY C4 C4 C 0 1 N N N N N N -0.883 -1.316 26.361 4.843 0.749 3.420 C4 3TY 11 3TY O4 O4 O 0 1 N N N N N N -0.660 -2.513 25.816 4.598 1.847 4.219 O4 3TY 12 3TY C5 C5 C 0 1 N N N N N N 0.275 -0.488 26.762 5.054 0.957 1.966 C5 3TY 13 3TY N5 N5 N 0 1 N N N N N N 1.498 -1.013 26.549 5.009 2.146 1.453 N5 3TY 14 3TY NB1 NB1 N 0 1 N N N N N N 2.676 -0.419 26.847 5.221 2.144 0.123 NB1 3TY 15 3TY CT3 CT3 C 0 1 N N N N N N 3.742 -0.939 25.968 5.027 3.421 -0.543 CT3 3TY 16 3TY CT4 CT4 C 0 1 Y N N N N N 4.035 -0.015 24.795 5.100 3.292 -2.037 CT4 3TY 17 3TY CT5 CT5 C 0 1 Y N N N N N 3.127 0.080 23.725 6.324 3.435 -2.680 CT5 3TY 18 3TY CT6 CT6 C 0 1 Y N N N N N 3.411 0.910 22.643 6.391 3.316 -4.069 CT6 3TY 19 3TY CT7 CT7 C 0 1 Y N N N N N 4.603 1.670 22.603 5.235 3.054 -4.803 CT7 3TY 20 3TY CT8 CT8 C 0 1 Y N N N N N 5.504 1.581 23.671 4.010 2.912 -4.150 CT8 3TY 21 3TY CT9 CT9 C 0 1 Y N N N N N 5.214 0.739 24.747 3.943 3.032 -2.762 CT9 3TY 22 3TY C6 C6 C 0 1 N N N N N N 0.012 0.859 27.335 5.314 -0.244 1.140 C6 3TY 23 3TY H HN1 H 0 1 N N N Y Y N -0.424 3.264 25.870 3.957 -4.834 -1.123 HN1 3TY 24 3TY H2 H H 0 1 N Y N Y Y N -1.026 4.625 25.479 5.406 -5.106 -0.185 H 3TY 25 3TY HA HA H 0 1 N N N Y N N -2.997 3.672 26.901 3.730 -3.661 1.224 HA 3TY 26 3TY HXT HXT H 0 1 N Y N Y N Y 0.166 0.785 0.509 2.008 -1.139 -0.311 HXT 3TY 27 3TY HB2 HB2 H 0 1 N N N N N N -0.661 2.976 28.666 6.260 -2.414 -0.014 HB2 3TY 28 3TY HB1 HB1 H 0 1 N N N N N N -2.365 2.582 28.842 6.205 -3.393 1.449 HB1 3TY 29 3TY H3 H3 H 0 1 N N N N N N -3.016 -1.488 26.236 4.737 -0.638 5.009 H3 3TY 30 3TY HD HD H 0 1 N N N N N N 0.229 -2.822 25.689 4.377 1.560 5.110 HD 3TY 31 3TY HNB HNB H 0 1 N N N N N N 2.913 -0.623 27.791 6.135 1.758 -0.113 HNB 3TY 32 3TY HT31 HT31 H 0 0 N N N N N N 3.504 -1.970 25.616 5.794 4.112 -0.177 HT31 3TY 33 3TY HT32 HT32 H 0 0 N N N N N N 4.669 -1.157 26.548 4.056 3.818 -0.230 HT32 3TY 34 3TY HB8 HB8 H 0 1 N N N N N N 2.214 -0.503 23.737 7.230 3.639 -2.116 HB8 3TY 35 3TY HB7 HB7 H 0 1 N N N N N N 2.704 0.975 21.827 7.344 3.426 -4.577 HB7 3TY 36 3TY HB6 HB6 H 0 1 N N N N N N 4.810 2.322 21.763 5.287 2.961 -5.884 HB6 3TY 37 3TY HB5 HB5 H 0 1 N N N N N N 6.422 2.156 23.660 3.110 2.709 -4.722 HB5 3TY 38 3TY HB4 HB4 H 0 1 N N N N N N 5.918 0.671 25.567 2.985 2.920 -2.261 HB4 3TY 39 3TY H6 H6 H 0 1 N N N N N N 0.844 1.475 27.643 5.466 -0.086 0.077 H6 3TY 40 # 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 3TY N CA SING N N 1 3TY N H SING N N 2 3TY N H2 SING N N 3 3TY CA C SING N N 4 3TY CA CB SING N N 5 3TY CA HA SING N N 6 3TY C O DOUB N N 7 3TY C OXT SING N N 8 3TY OXT HXT SING N N 9 3TY CB C1 SING N N 10 3TY CB HB2 SING N N 11 3TY CB HB1 SING N N 12 3TY C1 C2 SING N N 13 3TY C1 C6 DOUB N N 14 3TY C2 O2 DOUB N N 15 3TY C2 C3 SING N N 16 3TY C3 C4 DOUB N N 17 3TY C3 H3 SING N N 18 3TY C4 O4 SING N N 19 3TY C4 C5 SING N N 20 3TY O4 HD SING N N 21 3TY C5 N5 DOUB N E 22 3TY C5 C6 SING N N 23 3TY N5 NB1 SING N N 24 3TY NB1 CT3 SING N N 25 3TY NB1 HNB SING N N 26 3TY CT3 CT4 SING N N 27 3TY CT3 HT31 SING N N 28 3TY CT3 HT32 SING N N 29 3TY CT4 CT5 DOUB Y N 30 3TY CT4 CT9 SING Y N 31 3TY CT5 CT6 SING Y N 32 3TY CT5 HB8 SING N N 33 3TY CT6 CT7 DOUB Y N 34 3TY CT6 HB7 SING N N 35 3TY CT7 CT8 SING Y N 36 3TY CT7 HB6 SING N N 37 3TY CT8 CT9 DOUB Y N 38 3TY CT8 HB5 SING N N 39 3TY CT9 HB4 SING N N 40 3TY C6 H6 SING N N 41 # 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 3TY SMILES ACDLabs 10.04 "O=C2C=C(O)/C(=N/NCc1ccccc1)C=C2CC(C(=O)O)N" 3TY SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC1=CC(=N\NCc2ccccc2)/C(=CC1=O)O)C(O)=O" 3TY SMILES CACTVS 3.341 "N[CH](CC1=CC(=NNCc2ccccc2)C(=CC1=O)O)C(O)=O" 3TY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN/N=C/2\C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N" 3TY SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CNN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N" 3TY InChI InChI 1.03 "InChI=1S/C16H17N3O4/c17-12(16(22)23)6-11-7-13(15(21)8-14(11)20)19-18-9-10-4-2-1-3-5-10/h1-5,7-8,12,18,21H,6,9,17H2,(H,22,23)/b19-13+/t12-/m0/s1" 3TY InChIKey InChI 1.03 NERVXQLOUNZHAC-NHLWYUBBSA-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 3TY "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(3E)-3-(benzylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine" 3TY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[(3E)-4-hydroxy-6-oxo-3-(phenylmethylhydrazinylidene)-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 3TY "Create component" 2004-08-11 EBI 3TY "Modify descriptor" 2011-06-04 RCSB 3TY "Modify backbone" 2023-11-03 PDBE #