data_PAQ # _chem_comp.id PAQ _chem_comp.name "2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 304.301 _chem_comp.one_letter_code Y _chem_comp.three_letter_code PAQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SPU _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 PAQ N N N 0 1 N N N Y Y N 66.082 76.131 -3.448 -1.557 1.676 3.428 N PAQ 1 PAQ CA CA C 0 1 N N S Y N N 65.267 75.089 -2.706 -1.533 0.358 2.780 CA PAQ 2 PAQ CB CB C 0 1 N N N N N N 66.046 74.128 -1.746 -0.125 -0.233 2.879 CB PAQ 3 PAQ CG CG C 0 1 N N R N N N 67.420 73.809 -2.286 0.846 0.623 2.065 CG PAQ 4 PAQ CD1 CD1 C 0 1 N N N N N N 67.552 72.740 -3.185 2.251 0.228 2.461 CD1 PAQ 5 PAQ O2 O2 O 0 1 N N N N N N 66.585 72.055 -3.563 2.615 0.306 3.618 O2 PAQ 6 PAQ CD2 CD2 C 0 1 N N N N N N 68.551 74.562 -1.963 0.459 0.501 0.609 CD2 PAQ 7 PAQ CE1 CE1 C 0 1 N N N N N N 68.783 72.435 -3.758 3.124 -0.228 1.467 CE1 PAQ 8 PAQ CE2 CE2 C 0 1 N N N N N N 69.791 74.270 -2.535 1.366 0.053 -0.266 CE2 PAQ 9 PAQ CZ CZ C 0 1 N N N N N N 69.898 73.202 -3.422 2.718 -0.318 0.160 CZ PAQ 10 PAQ OH OH O 0 1 N N N N N N 71.125 72.931 -3.958 3.594 -0.766 -0.765 OH PAQ 11 PAQ N1 N1 N 0 1 N N N N N N 70.788 74.860 -2.259 1.017 -0.062 -1.616 N1 PAQ 12 PAQ N2 N2 N 0 1 N N N N N N 70.656 75.914 -1.358 -0.271 0.289 -2.039 N2 PAQ 13 PAQ C1 C1 C 0 1 Y N N N N N 71.474 76.993 -1.361 -0.617 0.174 -3.380 C1 PAQ 14 PAQ C2 C2 C 0 1 Y N N N N N 72.096 77.415 -2.539 -1.899 0.526 -3.793 C2 PAQ 15 PAQ C3 C3 C 0 1 Y N N N N N 72.866 78.471 -2.497 -2.230 0.407 -5.131 C3 PAQ 16 PAQ C4 C4 C 0 1 Y N N N N N 73.063 79.169 -1.361 -1.265 -0.060 -6.014 C4 PAQ 17 PAQ C5 C5 C 0 1 Y N N N N N 72.414 78.700 -0.230 -0.014 -0.391 -5.534 C5 PAQ 18 PAQ N3 N3 N 0 1 Y N N N N N 71.623 77.610 -0.223 0.275 -0.263 -4.253 N3 PAQ 19 PAQ C C C 0 1 N N N Y N Y 64.214 75.671 -1.758 -2.512 -0.557 3.469 C PAQ 20 PAQ O O O 0 1 N N N Y N Y 64.489 76.616 -1.002 -2.752 -0.411 4.644 O PAQ 21 PAQ OXT OXT O 0 1 N Y N Y N Y 63.059 75.038 -1.865 -3.117 -1.535 2.776 OXT PAQ 22 PAQ H 1HN H 0 1 N N N Y Y N 65.574 76.757 -4.073 -0.894 2.254 2.933 H PAQ 23 PAQ H2 2HN H 0 1 N Y N Y Y N 66.833 75.671 -3.962 -1.191 1.548 4.359 H2 PAQ 24 PAQ HA HA H 0 1 N N N Y N N 64.853 74.549 -3.590 -1.809 0.463 1.731 HA PAQ 25 PAQ HB2 1HB H 0 1 N N N N N N 66.098 74.537 -0.710 0.189 -0.248 3.923 HB2 PAQ 26 PAQ HB3 2HB H 0 1 N N N N N N 65.464 73.200 -1.534 -0.130 -1.249 2.487 HB3 PAQ 27 PAQ HG HG H 0 1 N N N N N N 67.540 74.049 -1.204 0.697 1.661 2.363 HG PAQ 28 PAQ HD2 HD2 H 0 1 N N N N N N 68.463 75.397 -1.247 -0.533 0.772 0.281 HD2 PAQ 29 PAQ HE1 HE1 H 0 1 N N N N N N 68.873 71.596 -4.468 4.131 -0.515 1.732 HE1 PAQ 30 PAQ HH HOH H 0 1 N N N N N N 71.884 73.453 -3.729 4.420 -0.958 -0.299 HH PAQ 31 PAQ HN1 HN1 H 0 1 N N N N N N 71.238 75.191 -3.112 1.667 -0.386 -2.259 HN1 PAQ 32 PAQ HN2 HN2 H 0 1 N N N N N N 70.677 75.517 -0.418 -0.921 0.613 -1.396 HN2 PAQ 33 PAQ HC2 H2 H 0 1 N N N N N N 71.978 76.909 -3.512 -2.625 0.886 -3.080 HC2 PAQ 34 PAQ H3 H3 H 0 1 N N N N N N 73.357 78.778 -3.435 -3.217 0.672 -5.481 H3 PAQ 35 PAQ H4 H4 H 0 1 N N N N N N 73.710 80.062 -1.357 -1.492 -0.165 -7.064 H4 PAQ 36 PAQ H5 H5 H 0 1 N N N N N N 72.535 79.230 0.729 0.738 -0.755 -6.218 H5 PAQ 37 PAQ HXT HXT H 0 1 N Y N Y N Y 62.405 75.399 -1.277 -3.746 -2.122 3.218 HXT PAQ 38 # 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 PAQ N CA SING N N 1 PAQ N H SING N N 2 PAQ N H2 SING N N 3 PAQ CA CB SING N N 4 PAQ CA C SING N N 5 PAQ CA HA SING N N 6 PAQ CB CG SING N N 7 PAQ CB HB2 SING N N 8 PAQ CB HB3 SING N N 9 PAQ CG CD1 SING N N 10 PAQ CG CD2 SING N N 11 PAQ CG HG SING N N 12 PAQ CD1 O2 DOUB N N 13 PAQ CD1 CE1 SING N N 14 PAQ CD2 CE2 DOUB N N 15 PAQ CD2 HD2 SING N N 16 PAQ CE1 CZ DOUB N N 17 PAQ CE1 HE1 SING N N 18 PAQ CE2 CZ SING N N 19 PAQ CE2 N1 SING N N 20 PAQ CZ OH SING N N 21 PAQ OH HH SING N N 22 PAQ N1 N2 SING N N 23 PAQ N1 HN1 SING N N 24 PAQ N2 C1 SING N N 25 PAQ N2 HN2 SING N N 26 PAQ C1 C2 SING Y N 27 PAQ C1 N3 DOUB Y N 28 PAQ C2 C3 DOUB Y N 29 PAQ C2 HC2 SING N N 30 PAQ C3 C4 SING Y N 31 PAQ C3 H3 SING N N 32 PAQ C4 C5 DOUB Y N 33 PAQ C4 H4 SING N N 34 PAQ C5 N3 SING Y N 35 PAQ C5 H5 SING N N 36 PAQ C O DOUB N N 37 PAQ C OXT SING N N 38 PAQ OXT HXT SING N N 39 # 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 PAQ SMILES ACDLabs 10.04 "O=C(O)C(N)CC2C=C(NNc1ncccc1)C(O)=CC2=O" PAQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)C(O)=O" PAQ SMILES CACTVS 3.341 "N[CH](C[CH]1C=C(NNc2ccccn2)C(=CC1=O)O)C(O)=O" PAQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)NNC2=CC(C(=O)C=C2O)C[C@@H](C(=O)O)N" PAQ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccnc(c1)NNC2=CC(C(=O)C=C2O)CC(C(=O)O)N" PAQ InChI InChI 1.03 "InChI=1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9+/m1/s1" PAQ InChIKey InChI 1.03 AZUQIXJQZOMXAS-BDAKNGLRSA-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 PAQ "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(1R)-4-hydroxy-6-oxo-3-(2-pyridin-2-ylhydrazino)cyclohexa-2,4-dien-1-yl]-L-alanine" PAQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-hydroxy-6-oxo-3-(2-pyridin-2-ylhydrazinyl)-1-cyclohexa-2,4-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 PAQ "Create component" 1999-07-08 RCSB PAQ "Modify descriptor" 2011-06-04 RCSB PAQ "Modify backbone" 2023-11-03 PDBE #