data_DYJ # _chem_comp.id DYJ _chem_comp.name "1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 N O5" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-16 _chem_comp.pdbx_modified_date 2017-11-17 _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 227.214 _chem_comp.one_letter_code P _chem_comp.three_letter_code DYJ _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 5UNQ _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.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 DYJ O O1 O 0 1 N N N -33.308 -8.574 -70.742 1.948 -1.500 1.100 O DYJ 1 DYJ C C1 C 0 1 N N N -33.518 -7.652 -69.989 2.756 -1.059 0.317 C DYJ 2 DYJ N N1 N 0 1 N N N -31.888 -8.700 -68.114 1.057 0.612 -0.195 N DYJ 3 DYJ C10 C2 C 0 1 N N N -31.224 -12.394 -64.907 -3.781 0.267 0.168 C10 DYJ 4 DYJ CA C3 C 0 1 N N S -32.542 -7.371 -68.800 2.416 0.152 -0.514 CA DYJ 5 DYJ CB C4 C 0 1 N N N -31.548 -6.607 -69.128 3.382 1.308 -0.177 CB DYJ 6 DYJ CG C5 C 0 1 N N N -30.361 -7.558 -69.349 2.459 2.555 -0.219 CG DYJ 7 DYJ CD C6 C 0 1 N N N -30.670 -8.796 -68.488 1.135 1.983 0.340 CD DYJ 8 DYJ C06 C7 C 0 1 N N N -32.547 -9.612 -67.255 -0.084 -0.107 -0.370 C06 DYJ 9 DYJ C07 C8 C 0 1 N N N -34.048 -9.642 -67.244 -0.017 -1.502 -0.936 C07 DYJ 10 DYJ C08 C9 C 0 1 N N N -31.798 -10.415 -66.473 -1.286 0.433 -0.035 C08 DYJ 11 DYJ C09 C10 C 0 1 N N N -32.260 -11.462 -65.479 -2.449 -0.354 -0.085 C09 DYJ 12 DYJ O11 O2 O 0 1 N N N -33.413 -11.578 -65.126 -2.368 -1.542 -0.335 O11 DYJ 13 DYJ O12 O3 O 0 1 N N N -30.147 -11.922 -64.465 -4.894 -0.487 0.120 O12 DYJ 14 DYJ O13 O4 O 0 1 N N N -31.432 -13.634 -64.879 -3.861 1.451 0.417 O13 DYJ 15 DYJ OXT O5 O 0 1 N Y N -34.576 -6.858 -70.088 3.958 -1.643 0.192 OXT DYJ 16 DYJ H1 H1 H 0 1 N N N -33.141 -6.892 -68.012 2.486 -0.095 -1.573 H1 DYJ 17 DYJ H2 H2 H 0 1 N N N -31.326 -5.895 -68.319 3.808 1.177 0.818 H2 DYJ 18 DYJ H3 H3 H 0 1 N N N -31.776 -6.054 -70.051 4.170 1.382 -0.925 H3 DYJ 19 DYJ H4 H4 H 0 1 N N N -30.282 -7.836 -70.410 2.845 3.348 0.421 H4 DYJ 20 DYJ H5 H5 H 0 1 N N N -29.423 -7.086 -69.023 2.328 2.908 -1.242 H5 DYJ 21 DYJ H6 H6 H 0 1 N N N -30.528 -9.712 -69.080 0.289 2.578 -0.007 H6 DYJ 22 DYJ H7 H7 H 0 1 N N N -30.007 -8.820 -67.611 1.162 1.959 1.429 H7 DYJ 23 DYJ H8 H8 H 0 1 N N N -34.395 -10.401 -66.527 -0.009 -2.225 -0.120 H8 DYJ 24 DYJ H9 H9 H 0 1 N N N -34.432 -8.655 -66.948 -0.886 -1.679 -1.570 H9 DYJ 25 DYJ H10 H10 H 0 1 N N N -34.417 -9.892 -68.250 0.892 -1.611 -1.527 H10 DYJ 26 DYJ H11 H11 H 0 1 N N N -30.729 -10.297 -66.567 -1.347 1.468 0.270 H11 DYJ 27 DYJ H12 H12 H 0 1 N N N -29.598 -12.629 -64.146 -5.735 -0.041 0.291 H12 DYJ 28 DYJ HXT H13 H 0 1 N Y N -35.112 -7.133 -70.823 4.131 -2.414 0.749 HXT DYJ 29 # 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 DYJ O C DOUB N N 1 DYJ C CA SING N N 2 DYJ CG CB SING N N 3 DYJ CG CD SING N N 4 DYJ CB CA SING N N 5 DYJ CA N SING N N 6 DYJ CD N SING N N 7 DYJ N C06 SING N N 8 DYJ C06 C07 SING N N 9 DYJ C06 C08 DOUB N E 10 DYJ C08 C09 SING N N 11 DYJ C09 O11 DOUB N N 12 DYJ C09 C10 SING N N 13 DYJ C10 O13 DOUB N N 14 DYJ C10 O12 SING N N 15 DYJ C OXT SING N N 16 DYJ CA H1 SING N N 17 DYJ CB H2 SING N N 18 DYJ CB H3 SING N N 19 DYJ CG H4 SING N N 20 DYJ CG H5 SING N N 21 DYJ CD H6 SING N N 22 DYJ CD H7 SING N N 23 DYJ C07 H8 SING N N 24 DYJ C07 H9 SING N N 25 DYJ C07 H10 SING N N 26 DYJ C08 H11 SING N N 27 DYJ O12 H12 SING N N 28 DYJ OXT HXT SING N N 29 # 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 DYJ SMILES ACDLabs 12.01 "O=C(C1N(/C(C)=C/C(C(=O)O)=O)CCC1)O" DYJ InChI InChI 1.03 "InChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1" DYJ InChIKey InChI 1.03 BJLIRDLXPUFPLT-XPPMVYLVSA-N DYJ SMILES_CANONICAL CACTVS 3.385 "CC(=C\C(=O)C(O)=O)/N1CCC[C@H]1C(O)=O" DYJ SMILES CACTVS 3.385 "CC(=CC(=O)C(O)=O)N1CCC[CH]1C(O)=O" DYJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C(=C\C(=O)C(=O)O)/N1CCC[C@H]1C(=O)O" DYJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CC(=O)C(=O)O)N1CCCC1C(=O)O" # 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 DYJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline" DYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(E)-5-oxidanyl-4,5-bis(oxidanylidene)pent-2-en-2-yl]pyrrolidine-2-carboxylic 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 DYJ "Create component" 2017-11-16 RCSB DYJ "Initial release" 2017-11-22 RCSB #