data_J0M # _chem_comp.id J0M _chem_comp.name "D-galactonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-galactonate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 196.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0M _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 6E9O _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 J0M C4 C1 C 0 1 N N R 187.109 -76.177 288.390 1.642 0.546 -0.408 C4 J0M 1 J0M C5 C2 C 0 1 N N N 184.714 -79.347 290.312 -3.333 0.540 0.036 C5 J0M 2 J0M C6 C3 C 0 1 N N N 188.348 -76.573 287.595 2.902 -0.234 -0.131 C6 J0M 3 J0M C3 C4 C 0 1 N N R 185.964 -79.732 289.523 -2.054 -0.250 0.318 C3 J0M 4 J0M C1 C5 C 0 1 N N S 186.901 -78.522 289.338 -0.840 0.567 -0.128 C1 J0M 5 J0M C2 C6 C 0 1 N N S 186.191 -77.389 288.595 0.428 -0.272 0.038 C2 J0M 6 J0M O1 O1 O 0 1 N N N 187.330 -78.037 290.626 -0.992 0.935 -1.501 O1 J0M 7 J0M O2 O2 O 0 1 N N N 185.767 -77.846 287.300 0.580 -0.640 1.410 O2 J0M 8 J0M O3 O3 O 0 1 N N N 185.568 -80.206 288.223 -2.089 -1.484 -0.402 O3 J0M 9 J0M O4 O4 O 0 1 N N N 187.521 -75.650 289.654 1.676 1.779 0.312 O4 J0M 10 J0M O5 O5 O 0 1 N N N 185.112 -78.866 291.598 -4.458 -0.171 0.558 O5 J0M 11 J0M O6 O6 O 0 1 N N N 188.181 -77.443 286.709 3.701 0.178 0.677 O6 J0M 12 J0M O7 O7 O 0 1 N N N 189.411 -75.987 287.871 3.136 -1.384 -0.781 O7 J0M 13 J0M H1 H1 H 0 1 N N N 186.557 -75.411 287.825 1.569 0.751 -1.477 H1 J0M 14 J0M H2 H2 H 0 1 N N N 184.166 -78.558 289.775 -3.269 1.518 0.514 H2 J0M 15 J0M H3 H3 H 0 1 N N N 184.066 -80.228 290.431 -3.452 0.669 -1.040 H3 J0M 16 J0M H4 H4 H 0 1 N N N 186.504 -80.520 290.068 -1.982 -0.455 1.386 H4 J0M 17 J0M H5 H5 H 0 1 N N N 187.773 -78.840 288.748 -0.764 1.467 0.483 H5 J0M 18 J0M H6 H6 H 0 1 N N N 185.318 -77.073 289.185 0.352 -1.171 -0.573 H6 J0M 19 J0M H7 H7 H 0 1 N N N 187.773 -78.734 291.096 -1.067 0.182 -2.103 H7 J0M 20 J0M H8 H8 H 0 1 N N N 186.506 -77.837 286.703 0.655 0.113 2.013 H8 J0M 21 J0M H9 H9 H 0 1 N N N 184.989 -80.953 288.321 -2.153 -1.378 -1.361 H9 J0M 22 J0M H10 H10 H 0 1 N N N 186.756 -75.400 290.158 1.741 1.673 1.271 H10 J0M 23 J0M H11 H11 H 0 1 N N N 184.342 -78.623 292.098 -5.305 0.273 0.415 H11 J0M 24 J0M H12 H12 H 0 1 N N N 190.103 -76.299 287.300 3.958 -1.849 -0.569 H12 J0M 25 # # 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 J0M O6 C6 DOUB N N 1 J0M O2 C2 SING N N 2 J0M C6 O7 SING N N 3 J0M C6 C4 SING N N 4 J0M O3 C3 SING N N 5 J0M C4 C2 SING N N 6 J0M C4 O4 SING N N 7 J0M C2 C1 SING N N 8 J0M C1 C3 SING N N 9 J0M C1 O1 SING N N 10 J0M C3 C5 SING N N 11 J0M C5 O5 SING N N 12 J0M C4 H1 SING N N 13 J0M C5 H2 SING N N 14 J0M C5 H3 SING N N 15 J0M C3 H4 SING N N 16 J0M C1 H5 SING N N 17 J0M C2 H6 SING N N 18 J0M O1 H7 SING N N 19 J0M O2 H8 SING N N 20 J0M O3 H9 SING N N 21 J0M O4 H10 SING N N 22 J0M O5 H11 SING N N 23 J0M O7 H12 SING N N 24 # # 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 J0M SMILES ACDLabs 12.01 "C(C(C(C(CO)O)O)O)(O)C(O)=O" J0M InChI InChI 1.03 "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1" J0M InChIKey InChI 1.03 RGHNJXZEOKUKBD-MGCNEYSASA-N J0M SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O" J0M SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O" J0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O" J0M SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(C(C(C(=O)O)O)O)O)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 J0M "SYSTEMATIC NAME" ACDLabs 12.01 "D-galactonic acid" J0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{S},5~{R})-2,3,4,5,6-pentakis(oxidanyl)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 J0M "Create component" 2018-08-02 RCSB J0M "Initial release" 2019-05-22 RCSB J0M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id J0M _pdbx_chem_comp_synonyms.name D-galactonate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##