data_DO2 # _chem_comp.id DO2 _chem_comp.name 5,5-dihydroxy-6-oxo-L-norleucine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 177.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DO2 _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 1DJP _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 DO2 C C C 0 1 N N N 40.919 127.272 85.673 -2.957 -0.305 -0.038 C DO2 1 DO2 N N N 0 1 N N N 38.697 126.424 85.267 -1.847 1.799 -0.535 N DO2 2 DO2 O O O 0 1 N N N 41.432 126.047 85.731 -3.267 -1.572 -0.354 O DO2 3 DO2 CA CA C 0 1 N N S 39.466 127.388 86.033 -1.725 0.338 -0.622 CA DO2 4 DO2 CB CB C 0 1 N N N 39.236 127.154 87.540 -0.492 -0.118 0.160 CB DO2 5 DO2 CD CD C 0 1 N N N 38.577 128.209 89.661 2.002 -0.022 0.273 CD DO2 6 DO2 CE CE C 0 1 N N N 39.119 126.923 90.215 3.244 0.521 -0.385 CE DO2 7 DO2 CG CG C 0 1 N N N 38.689 128.399 88.177 0.769 0.434 -0.508 CG DO2 8 DO2 OE1 OE1 O 0 1 N N N 40.295 127.071 90.502 4.088 -0.236 -0.800 OE1 DO2 9 DO2 OXT OXT O 0 1 N Y N 41.601 128.230 85.345 -3.668 0.322 0.711 OXT DO2 10 DO2 H H H 0 1 N N N 37.729 126.502 85.507 -2.617 2.132 -1.096 H DO2 11 DO2 H2 H2 H 0 1 N Y N 38.813 126.605 84.290 -1.944 2.098 0.424 HNA DO2 12 DO2 HXT HXT H 0 1 N Y N 42.350 126.076 85.487 -4.066 -1.941 0.046 HXT DO2 13 DO2 HA HA H 0 1 N N N 39.136 128.409 85.793 -1.623 0.044 -1.667 HA DO2 14 DO2 HB HB H 0 1 N N N 38.518 126.332 87.674 -0.553 0.252 1.183 HB DO2 15 DO2 HBA HBA H 0 1 N N N 40.192 126.892 88.017 -0.451 -1.207 0.170 HBA DO2 16 DO2 O4 O4 O 0 1 N Y N 39.279 129.284 90.291 2.056 -1.450 0.287 O4 DO2 17 DO2 O5 O5 O 0 1 N Y N 37.174 128.176 89.933 1.922 0.464 1.615 O5 DO2 18 DO2 HE HE H 0 1 N N N 38.556 126.010 90.340 3.379 1.588 -0.486 HE DO2 19 DO2 HG HG H 0 1 N N N 39.365 129.241 87.968 0.830 0.063 -1.532 HG DO2 20 DO2 HGA HGA H 0 1 N N N 37.693 128.612 87.762 0.727 1.523 -0.519 HGA DO2 21 DO2 H10 H10 H 0 1 N Y N 40.063 128.949 90.709 2.112 -1.850 -0.592 H10 DO2 22 DO2 H11 H11 H 0 1 N Y N 36.768 128.970 89.604 1.882 1.428 1.682 H11 DO2 23 # 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 DO2 C O SING N N 1 DO2 C CA SING N N 2 DO2 N CA SING N N 3 DO2 N H SING N N 4 DO2 N H2 SING N N 5 DO2 O HXT SING N N 6 DO2 CA CB SING N N 7 DO2 CA HA SING N N 8 DO2 CB CG SING N N 9 DO2 CB HB SING N N 10 DO2 CB HBA SING N N 11 DO2 CD CE SING N N 12 DO2 CD O4 SING N N 13 DO2 CD O5 SING N N 14 DO2 CE OE1 DOUB N N 15 DO2 CE HE SING N N 16 DO2 CG CD SING N N 17 DO2 CG HG SING N N 18 DO2 CG HGA SING N N 19 DO2 OXT C DOUB N N 20 DO2 O4 H10 SING N N 21 DO2 O5 H11 SING N N 22 # 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 DO2 SMILES ACDLabs 12.01 "O=CC(O)(O)CCC(N)C(=O)O" DO2 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(O)(O)C=O)C(O)=O" DO2 SMILES CACTVS 3.370 "N[CH](CCC(O)(O)C=O)C(O)=O" DO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(C=O)(O)O)[C@@H](C(=O)O)N" DO2 SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(C=O)(O)O)C(C(=O)O)N" DO2 InChI InChI 1.03 "InChI=1S/C6H11NO5/c7-4(5(9)10)1-2-6(11,12)3-8/h3-4,11-12H,1-2,7H2,(H,9,10)/t4-/m0/s1" DO2 InChIKey InChI 1.03 GRXWCZHHLRJOLV-BYPYZUCNSA-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 DO2 "SYSTEMATIC NAME" ACDLabs 12.01 5,5-dihydroxy-6-oxo-L-norleucine DO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-5,5-dihydroxy-6-oxo-hexanoic 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 DO2 "Create component" 2000-01-07 RCSB DO2 "Modify descriptor" 2011-06-04 RCSB #