data_YPZ # _chem_comp.id YPZ _chem_comp.name "3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]-L-alanine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-12 _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 301.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YPZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2E2T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 YPZ "C5'" "C5'" C 0 1 Y N N N N N 4.817 -1.249 22.143 -5.167 -2.322 0.056 "C5'" YPZ 1 YPZ "C4'" "C4'" C 0 1 Y N N N N N 5.660 -0.268 22.736 -6.361 -1.638 -0.081 "C4'" YPZ 2 YPZ "C3'" "C3'" C 0 1 Y N N N N N 5.391 0.213 24.043 -6.367 -0.256 -0.143 "C3'" YPZ 3 YPZ "C2'" "C2'" C 0 1 Y N N N N N 4.271 -0.289 24.765 -5.180 0.445 -0.068 "C2'" YPZ 4 YPZ "C1'" "C1'" C 0 1 Y N N N N N 3.410 -1.275 24.184 -3.978 -0.239 0.071 "C1'" YPZ 5 YPZ "C6'" "C6'" C 0 1 Y N N N N N 3.700 -1.749 22.859 -3.976 -1.628 0.133 "C6'" YPZ 6 YPZ OX1 OX1 O 0 1 N N N N N N -3.845 -0.025 26.969 2.968 2.466 0.063 OX1 YPZ 7 YPZ NX1 NX1 N 0 1 N N N N N N 2.270 -1.756 24.976 -2.777 0.465 0.147 NX1 YPZ 8 YPZ NX2 NX2 N 0 1 N N N N N N 1.484 -0.789 25.609 -1.663 -0.172 0.276 NX2 YPZ 9 YPZ N N N 0 1 N N N Y Y N -1.126 3.268 25.527 2.960 -1.739 -1.047 N YPZ 10 YPZ CA CA C 0 1 N N S Y N N -1.926 3.368 26.753 3.815 -0.708 -0.444 CA YPZ 11 YPZ C C C 0 1 N N N Y N Y -1.609 4.536 27.653 5.160 -1.302 -0.114 C YPZ 12 YPZ O O O 0 1 N N N Y N Y -0.485 5.042 27.697 5.283 -2.499 -0.009 O YPZ 13 YPZ CB CB C 0 1 N N N N N N -1.839 2.103 27.632 3.160 -0.187 0.836 CB YPZ 14 YPZ CG CG C 0 1 N N N N N N -1.539 0.786 26.942 1.872 0.515 0.491 CG YPZ 15 YPZ CD1 CD1 C 0 1 N N N N N N -2.665 -0.220 26.664 1.899 1.873 0.109 CD1 YPZ 16 YPZ CD2 CD2 C 0 1 N N N N N N -0.242 0.491 26.561 0.704 -0.166 0.547 CD2 YPZ 17 YPZ CE1 CE1 C 0 1 N N N N N N -2.231 -1.505 25.970 0.715 2.552 -0.217 CE1 YPZ 18 YPZ CE2 CE2 C 0 1 N N N N N N 0.104 -0.694 25.925 -0.512 0.488 0.225 CE2 YPZ 19 YPZ CZ CZ C 0 1 N N N N N N -0.888 -1.691 25.633 -0.483 1.899 -0.167 CZ YPZ 20 YPZ OH OH O 0 1 N N N N N N -0.589 -2.878 25.006 -1.631 2.548 -0.480 OH YPZ 21 YPZ OXT OXT O 0 1 N Y N Y N Y -2.626 4.926 28.404 6.222 -0.500 0.063 OXT YPZ 22 YPZ "H5'" "H5'" H 0 1 N N N N N N 5.028 -1.613 21.148 -5.167 -3.401 0.108 "H5'" YPZ 23 YPZ "H4'" "H4'" H 0 1 N N N N N N 6.509 0.112 22.188 -7.291 -2.183 -0.141 "H4'" YPZ 24 YPZ "H3'" "H3'" H 0 1 N N N N N N 6.034 0.958 24.489 -7.301 0.275 -0.251 "H3'" YPZ 25 YPZ "H2'" "H2'" H 0 1 N N N N N N 4.069 0.077 25.761 -5.185 1.524 -0.117 "H2'" YPZ 26 YPZ "H6'" "H6'" H 0 1 N N N N N N 3.062 -2.492 22.405 -3.044 -2.164 0.240 "H6'" YPZ 27 YPZ H1 H1 H 0 1 N N N N N N 2.066 -2.731 25.059 -2.780 1.434 0.104 H1 YPZ 28 YPZ H H H 0 1 N N N Y Y N -1.219 4.112 24.998 2.826 -2.513 -0.414 H YPZ 29 YPZ H2 H2 H 0 1 N Y N Y Y N -0.165 3.129 25.767 2.075 -1.351 -1.337 H2 YPZ 30 YPZ HA HA H 0 1 N N N Y N N -2.979 3.470 26.453 3.943 0.114 -1.148 HA YPZ 31 YPZ HB2 HB2 H 0 1 N N N N N N -1.046 2.273 28.375 2.950 -1.023 1.503 HB2 YPZ 32 YPZ HB3 HB3 H 0 1 N N N N N N -2.805 1.992 28.146 3.834 0.512 1.331 HB3 YPZ 33 YPZ HD2 HD2 H 0 1 N N N N N N 0.534 1.213 26.767 0.698 -1.206 0.837 HD2 YPZ 34 YPZ HE1 HE1 H 0 1 N N N N N N -2.959 -2.269 25.739 0.751 3.592 -0.508 HE1 YPZ 35 YPZ HH HH H 0 1 N N N N N N -1.381 -3.393 24.908 -1.505 3.475 -0.725 HH YPZ 36 YPZ HXT HXT H 0 1 N Y N Y N Y -2.350 5.641 28.966 7.064 -0.927 0.273 HXT YPZ 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 YPZ "C5'" "C4'" DOUB Y N 1 YPZ "C5'" "C6'" SING Y N 2 YPZ "C4'" "C3'" SING Y N 3 YPZ "C6'" "C1'" DOUB Y N 4 YPZ "C3'" "C2'" DOUB Y N 5 YPZ "C1'" "C2'" SING Y N 6 YPZ "C1'" NX1 SING N N 7 YPZ NX1 NX2 SING N N 8 YPZ OH CZ SING N N 9 YPZ N CA SING N N 10 YPZ NX2 CE2 DOUB N Z 11 YPZ CZ CE2 SING N N 12 YPZ CZ CE1 DOUB N N 13 YPZ CE2 CD2 SING N N 14 YPZ CE1 CD1 SING N N 15 YPZ CD2 CG DOUB N N 16 YPZ CD1 CG SING N N 17 YPZ CD1 OX1 DOUB N N 18 YPZ CA CB SING N N 19 YPZ CA C SING N N 20 YPZ CG CB SING N N 21 YPZ C O DOUB N N 22 YPZ C OXT SING N N 23 YPZ "C5'" "H5'" SING N N 24 YPZ "C4'" "H4'" SING N N 25 YPZ "C3'" "H3'" SING N N 26 YPZ "C2'" "H2'" SING N N 27 YPZ "C6'" "H6'" SING N N 28 YPZ NX1 H1 SING N N 29 YPZ N H SING N N 30 YPZ N H2 SING N N 31 YPZ CA HA SING N N 32 YPZ CB HB2 SING N N 33 YPZ CB HB3 SING N N 34 YPZ CD2 HD2 SING N N 35 YPZ CE1 HE1 SING N N 36 YPZ OH HH SING N N 37 YPZ OXT HXT 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 YPZ SMILES ACDLabs 12.01 "O=C2C=C(O)\C(=N/Nc1ccccc1)C=C2CC(C(=O)O)N" YPZ InChI InChI 1.03 "InChI=1S/C15H15N3O4/c16-11(15(21)22)6-9-7-12(14(20)8-13(9)19)18-17-10-4-2-1-3-5-10/h1-5,7-8,11,17,20H,6,16H2,(H,21,22)/b18-12-/t11-/m0/s1" YPZ InChIKey InChI 1.03 HWMLKSHHDSRXER-YXQUIRMVSA-N YPZ SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC1=C/C(=N/Nc2ccccc2)C(=CC1=O)O)C(O)=O" YPZ SMILES CACTVS 3.370 "N[CH](CC1=CC(=NNc2ccccc2)C(=CC1=O)O)C(O)=O" YPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N/N=C\2/C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N" YPZ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NN=C2C=C(C(=O)C=C2O)CC(C(=O)O)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 YPZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]-L-alanine" YPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[(3Z)-4-oxidanyl-6-oxidanylidene-3-(phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]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 YPZ "Create component" 2013-04-11 PDBJ YPZ "Initial release" 2013-04-24 RCSB YPZ "Modify backbone" 2023-11-03 PDBE #