data_DYW # _chem_comp.id DYW _chem_comp.name "(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2018-08-03 _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 230.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DYW _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 6FMQ _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.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 DYW C49 C1 C 0 1 N N N 19.645 -25.365 -29.471 -2.001 0.251 -0.632 C49 DYW 1 DYW C50 C2 C 0 1 N N N 19.221 -26.763 -29.780 -3.439 -0.197 -0.648 C50 DYW 2 DYW C02 C3 C 0 1 N N N 21.456 -26.534 -28.151 0.005 0.526 0.799 C02 DYW 3 DYW C04 C4 C 0 1 N N S 23.328 -28.305 -28.459 2.366 -0.235 0.414 C04 DYW 4 DYW C05 C5 C 0 1 N N N 24.601 -28.379 -29.374 2.986 -1.587 0.005 C05 DYW 5 DYW C06 C6 C 0 1 N N N 24.360 -27.518 -30.386 1.883 -2.607 0.391 C06 DYW 6 DYW C07 C7 C 0 1 N N N 23.385 -26.365 -29.808 0.595 -1.807 0.072 C07 DYW 7 DYW C08 C8 C 0 1 N N N 23.752 -28.306 -27.079 2.718 0.820 -0.602 C08 DYW 8 DYW C48 C9 C 0 1 N N S 20.601 -25.253 -28.332 -1.465 0.196 0.799 C48 DYW 9 DYW N03 N1 N 0 1 N N N 22.659 -26.978 -28.843 0.907 -0.417 0.461 N03 DYW 10 DYW N53 N2 N 0 1 N N N 21.252 -23.933 -28.384 -2.185 1.171 1.630 N53 DYW 11 DYW O01 O1 O 0 1 N N N 21.069 -27.302 -27.341 0.377 1.640 1.102 O01 DYW 12 DYW O47 O2 O 0 1 N N N 23.786 -29.294 -26.403 1.845 1.374 -1.226 O47 DYW 13 DYW O51 O3 O 0 1 N N N 20.108 -27.571 -30.166 -3.981 -0.527 0.380 O51 DYW 14 DYW O52 O4 O 0 1 N N N 17.995 -27.071 -29.709 -4.120 -0.230 -1.805 O52 DYW 15 DYW H1 H1 H 0 1 N N N 20.125 -24.944 -30.367 -1.408 -0.407 -1.268 H1 DYW 16 DYW H2 H2 H 0 1 N N N 18.747 -24.778 -29.227 -1.935 1.273 -1.006 H2 DYW 17 DYW H3 H3 H 0 1 N N N 22.658 -29.149 -28.680 2.734 0.060 1.397 H3 DYW 18 DYW H4 H4 H 0 1 N N N 24.739 -29.400 -29.760 3.179 -1.614 -1.068 H4 DYW 19 DYW H5 H5 H 0 1 N N N 25.497 -28.074 -28.814 3.903 -1.776 0.564 H5 DYW 20 DYW H6 H6 H 0 1 N N N 23.871 -28.043 -31.219 1.948 -3.504 -0.226 H6 DYW 21 DYW H7 H7 H 0 1 N N N 25.303 -27.074 -30.736 1.934 -2.859 1.450 H7 DYW 22 DYW H8 H8 H 0 1 N N N 23.972 -25.537 -29.384 0.367 -1.863 -0.992 H8 DYW 23 DYW H9 H9 H 0 1 N N N 22.728 -25.980 -30.601 -0.242 -2.185 0.660 H9 DYW 24 DYW H11 H11 H 0 1 N N N 19.966 -25.222 -27.434 -1.612 -0.805 1.204 H11 DYW 25 DYW H12 H12 H 0 1 N N N 21.896 -23.848 -27.623 -1.895 1.109 2.594 H12 DYW 26 DYW H13 H13 H 0 1 N N N 21.744 -23.838 -29.249 -2.064 2.108 1.275 H13 DYW 27 DYW H15 H15 H 0 1 N N N 17.878 -27.972 -29.985 -5.040 -0.525 -1.765 H15 DYW 28 DYW O1 O5 O 0 1 N Y N 24.166 -27.062 -26.425 4.004 1.144 -0.815 O1 DYW 29 DYW H10 H10 H 0 1 N N N 24.408 -27.243 -25.524 4.181 1.826 -1.477 H10 DYW 30 # 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 DYW C06 C07 SING N N 1 DYW C06 C05 SING N N 2 DYW O51 C50 DOUB N N 3 DYW C07 N03 SING N N 4 DYW C50 O52 SING N N 5 DYW C50 C49 SING N N 6 DYW C49 C48 SING N N 7 DYW C05 C04 SING N N 8 DYW N03 C04 SING N N 9 DYW N03 C02 SING N N 10 DYW C04 C08 SING N N 11 DYW N53 C48 SING N N 12 DYW C48 C02 SING N N 13 DYW C02 O01 DOUB N N 14 DYW C08 O47 DOUB N N 15 DYW C49 H1 SING N N 16 DYW C49 H2 SING N N 17 DYW C04 H3 SING N N 18 DYW C05 H4 SING N N 19 DYW C05 H5 SING N N 20 DYW C06 H6 SING N N 21 DYW C06 H7 SING N N 22 DYW C07 H8 SING N N 23 DYW C07 H9 SING N N 24 DYW C48 H11 SING N N 25 DYW N53 H12 SING N N 26 DYW N53 H13 SING N N 27 DYW O52 H15 SING N N 28 DYW C08 O1 SING N N 29 DYW O1 H10 SING N N 30 # 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 DYW InChI InChI 1.03 "InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1" DYW InChIKey InChI 1.03 UKGGPJNBONZZCM-WDSKDSINSA-N DYW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O" DYW SMILES CACTVS 3.385 "N[CH](CC(O)=O)C(=O)N1CCC[CH]1C(O)=O" DYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)O" DYW SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(N(C1)C(=O)C(CC(=O)O)N)C(=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 DYW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]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 DYW "Create component" 2018-02-05 EBI DYW "Initial release" 2018-08-08 RCSB #