data_EVA # _chem_comp.id EVA _chem_comp.name "(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-08 _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 191.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVA _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 3K4D _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 EVA C C C 0 1 N N N -21.521 -27.966 -1.148 2.340 0.466 -0.019 C EVA 1 EVA N N N 0 1 N N N -23.417 -26.487 -0.839 0.134 1.370 0.388 N EVA 2 EVA O O O 0 1 N N N -22.050 -28.743 -1.902 2.503 1.380 -0.793 O EVA 3 EVA CA CA C 0 1 N N S -22.404 -27.260 -0.129 0.966 0.183 0.533 CA EVA 4 EVA CB CB C 0 1 N N R -23.080 -28.215 0.828 0.352 -0.997 -0.221 CB EVA 5 EVA CG CG C 0 1 N N S -24.061 -27.445 1.712 -1.119 -1.131 0.191 CG EVA 6 EVA OG OG O 0 1 N N N -22.097 -28.804 1.668 1.054 -2.197 0.110 OG EVA 7 EVA CAE CAE C 0 1 N N N -24.668 -26.248 -0.395 -1.147 1.345 0.021 CAE EVA 8 EVA OAJ OAJ O 0 1 N N N -25.880 -25.918 1.665 -3.188 0.116 0.245 OAJ EVA 9 EVA OAK OAK O 0 1 N N N -25.368 -25.494 -1.042 -1.752 2.396 -0.027 OAK EVA 10 EVA CD1 CD1 C 0 1 N N R -25.199 -26.890 0.884 -1.883 0.085 -0.337 CD1 EVA 11 EVA OD2 OD2 O 0 1 N N N -24.642 -28.388 2.597 -1.669 -2.325 -0.369 OD2 EVA 12 EVA OXT OXT O 0 1 N N N -20.322 -27.747 -1.161 3.380 -0.300 0.344 OXT EVA 13 EVA HN HN H 0 1 N N N -23.163 -26.103 -1.727 0.537 2.233 0.574 HN EVA 14 EVA HA HA H 0 1 N N N -21.756 -26.607 0.475 1.049 -0.073 1.590 HA EVA 15 EVA HB HB H 0 1 N N N -23.613 -28.987 0.254 0.418 -0.819 -1.295 HB EVA 16 EVA HG HG H 0 1 N N N -23.531 -26.628 2.223 -1.193 -1.168 1.278 HG EVA 17 EVA HOG HOG H 0 1 N N N -22.516 -29.406 2.272 1.995 -2.176 -0.113 HOG EVA 18 EVA HOAJ HOAJ H 0 0 N N N -26.100 -25.171 1.121 -3.732 0.859 -0.050 HOAJ EVA 19 EVA HD1 HD1 H 0 1 N N N -25.883 -27.703 0.599 -1.972 0.014 -1.421 HD1 EVA 20 EVA HOD2 HOD2 H 0 0 N N N -25.261 -27.948 3.167 -2.598 -2.472 -0.147 HOD2 EVA 21 EVA HOXT HOXT H 0 0 N N N -19.911 -28.273 -1.837 4.242 -0.080 -0.036 HOXT EVA 22 # 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 EVA O C DOUB N N 1 EVA OXT C SING N N 2 EVA C CA SING N N 3 EVA N CAE SING N N 4 EVA N CA SING N N 5 EVA N HN SING N N 6 EVA CA CB SING N N 7 EVA CA HA SING N N 8 EVA CB OG SING N N 9 EVA CB CG SING N N 10 EVA CB HB SING N N 11 EVA CD1 CG SING N N 12 EVA CG OD2 SING N N 13 EVA CG HG SING N N 14 EVA OG HOG SING N N 15 EVA OAK CAE DOUB N N 16 EVA CAE CD1 SING N N 17 EVA CD1 OAJ SING N N 18 EVA OAJ HOAJ SING N N 19 EVA CD1 HD1 SING N N 20 EVA OD2 HOD2 SING N N 21 EVA OXT HOXT 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 EVA SMILES ACDLabs 11.02 "O=C(O)C1NC(=O)C(O)C(O)C1O" EVA SMILES_CANONICAL CACTVS 3.352 "O[C@H]1[C@H](O)[C@H](NC(=O)[C@@H]1O)C(O)=O" EVA SMILES CACTVS 3.352 "O[CH]1[CH](O)[CH](NC(=O)[CH]1O)C(O)=O" EVA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[C@@H]1([C@@H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O" EVA SMILES "OpenEye OEToolkits" 1.7.0 "C1(C(C(NC(=O)C1O)C(=O)O)O)O" EVA InChI InChI 1.03 "InChI=1S/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1" EVA InChIKey InChI 1.03 YEWOHTVJCCDCCS-NTAGLIMJSA-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 EVA "SYSTEMATIC NAME" ACDLabs 11.02 "(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid" EVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxo-piperidine-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 EVA "Create component" 2009-10-08 RCSB EVA "Modify descriptor" 2011-06-04 RCSB #