data_DPQ # _chem_comp.id DPQ _chem_comp.name "(S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROPANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O4" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-11 _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 197.188 _chem_comp.one_letter_code Y _chem_comp.three_letter_code DPQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 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 DPQ OE2 OE2 O 0 1 N N N N N N -2.932 -1.264 24.926 3.216 1.709 0.548 OE2 DPQ 1 DPQ N N N 0 1 N N N Y Y N -0.630 3.280 25.764 -1.595 1.167 -1.145 N DPQ 2 DPQ CA CA C 0 1 N N S Y N N -1.299 3.255 27.067 -1.957 -0.052 -0.409 CA DPQ 3 DPQ C C C 0 1 N N N Y N Y -1.089 4.510 27.904 -3.438 -0.048 -0.129 C DPQ 4 DPQ O O O 0 1 N N N Y N Y 0.000 5.081 27.932 -4.057 0.989 -0.165 O DPQ 5 DPQ CB CB C 0 1 N N N N N N -0.924 2.097 28.034 -1.188 -0.096 0.913 CB DPQ 6 DPQ CG CG C 0 1 N N N N N N -1.022 0.720 27.390 0.287 -0.223 0.632 CG DPQ 7 DPQ CD1 CD1 C 0 1 N N N N N N -0.044 -0.353 27.808 0.854 -1.589 0.407 CD1 DPQ 8 DPQ CD2 CD2 C 0 1 N N N N N N -1.994 0.408 26.420 1.020 0.882 0.592 CD2 DPQ 9 DPQ CE1 CE1 C 0 1 N N N N N N -0.108 -1.730 27.191 2.203 -1.564 -0.241 CE1 DPQ 10 DPQ CE2 CE2 C 0 1 N N N N N N -2.064 -0.968 25.800 2.463 0.785 0.305 CE2 DPQ 11 DPQ CZ CZ C 0 1 N N N N N N -1.083 -2.015 26.225 2.963 -0.472 -0.287 CZ DPQ 12 DPQ OH OH O 0 1 N N N N N N -1.149 -3.133 25.708 4.186 -0.513 -0.879 OH DPQ 13 DPQ OXT OXT O 0 1 N Y N Y N Y -2.146 4.913 28.604 -4.069 -1.197 0.161 OXT DPQ 14 DPQ H H H 0 1 N N N Y Y N -1.316 3.286 25.037 -2.040 1.188 -2.050 H DPQ 15 DPQ H2 HN2 H 0 1 N Y N Y Y N -0.065 4.102 25.695 -1.821 1.993 -0.612 HN2 DPQ 16 DPQ HA HA H 0 1 N N N Y N N -2.335 3.136 26.717 -1.702 -0.927 -1.007 HA DPQ 17 DPQ HB1 HB1 H 0 1 N N N N N N 0.114 2.248 28.366 -1.374 0.821 1.472 HB1 DPQ 18 DPQ HB2 HB2 H 0 1 N N N N N N -1.640 2.121 28.868 -1.522 -0.952 1.499 HB2 DPQ 19 DPQ HD11 HD11 H 0 0 N N N N N N 0.956 0.039 27.569 0.936 -2.098 1.367 HD11 DPQ 20 DPQ HD12 HD12 H 0 0 N Y N N N N -0.300 -0.534 28.862 0.170 -2.152 -0.229 HD12 DPQ 21 DPQ HE1 HE1 H 0 1 N N N N N N 0.595 -2.492 27.493 2.576 -2.472 -0.691 HE1 DPQ 22 DPQ HH HH H 0 1 N N N N N N -1.166 -3.045 24.762 4.660 0.330 -0.861 HH DPQ 23 DPQ HD2 HD2 H 0 1 N N N N N N -2.701 1.165 26.114 0.564 1.845 0.767 HD2 DPQ 24 DPQ HXT HXT H 0 1 N Y N Y N Y -1.918 5.686 29.106 -5.019 -1.145 0.333 HXT DPQ 25 # 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 DPQ OE2 CE2 DOUB N N 1 DPQ N CA SING N N 2 DPQ N H SING N N 3 DPQ N H2 SING N N 4 DPQ CA C SING N N 5 DPQ CA CB SING N N 6 DPQ CA HA SING N N 7 DPQ C O DOUB N N 8 DPQ C OXT SING N N 9 DPQ CB CG SING N N 10 DPQ CB HB1 SING N N 11 DPQ CB HB2 SING N N 12 DPQ CG CD1 SING N N 13 DPQ CG CD2 DOUB N N 14 DPQ CD1 CE1 SING N N 15 DPQ CD1 HD11 SING N N 16 DPQ CD1 HD12 SING N N 17 DPQ CD2 CE2 SING N N 18 DPQ CD2 HD2 SING N N 19 DPQ CE1 CZ DOUB N N 20 DPQ CE1 HE1 SING N N 21 DPQ CE2 CZ SING N N 22 DPQ CZ OH SING N N 23 DPQ OH HH SING N N 24 DPQ OXT HXT SING N N 25 # 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 DPQ SMILES ACDLabs 10.04 "O=C1C=C(CC(C(=O)O)N)CC=C1O" DPQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC1=CC(=O)C(=CC1)O)C(O)=O" DPQ SMILES CACTVS 3.341 "N[CH](CC1=CC(=O)C(=CC1)O)C(O)=O" DPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C=C(C(=O)C=C1C[C@@H](C(=O)O)N)O" DPQ SMILES "OpenEye OEToolkits" 1.5.0 "C1C=C(C(=O)C=C1CC(C(=O)O)N)O" DPQ InChI InChI 1.03 "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2,4,6,11H,1,3,10H2,(H,13,14)/t6-/m0/s1" DPQ InChIKey InChI 1.03 WVLZCYURJPAARZ-LURJTMIESA-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 DPQ "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-hydroxy-3-oxocyclohexa-1,4-dien-1-yl)-L-alanine" DPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxy-3-oxo-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 DPQ "Create component" 2007-05-11 EBI DPQ "Modify descriptor" 2011-06-04 RCSB DPQ "Modify backbone" 2023-11-03 PDBE #