data_2Q2 # _chem_comp.id 2Q2 _chem_comp.name "L-galactonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-02 _chem_comp.pdbx_modified_date 2014-01-17 _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 2Q2 _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 4O8M _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 2Q2 OAA OAA O 0 1 N N N 37.722 108.188 48.262 -3.701 -0.179 -0.678 OAA 2Q2 1 2Q2 CAI CAI C 0 1 N N N 38.379 109.170 48.624 -2.902 0.234 0.129 CAI 2Q2 2 2Q2 OAC OAC O 0 1 N N N 38.970 109.311 49.716 -3.139 1.384 0.780 OAC 2Q2 3 2Q2 CAK CAK C 0 1 N N S 38.432 110.350 47.633 -1.642 -0.544 0.409 CAK 2Q2 4 2Q2 OAE OAE O 0 1 N N N 38.928 111.493 48.331 -1.676 -1.780 -0.308 OAE 2Q2 5 2Q2 CAM CAM C 0 1 N N R 39.363 109.992 46.445 -0.428 0.272 -0.039 CAM 2Q2 6 2Q2 OAG OAG O 0 1 N N N 40.711 109.925 46.929 -0.579 0.636 -1.412 OAG 2Q2 7 2Q2 CAL CAL C 0 1 N N R 39.272 111.078 45.364 0.841 -0.567 0.130 CAL 2Q2 8 2Q2 OAF OAF O 0 1 N N N 37.936 111.137 44.852 0.992 -0.931 1.503 OAF 2Q2 9 2Q2 CAJ CAJ C 0 1 N N S 40.315 110.776 44.277 2.055 0.250 -0.318 CAJ 2Q2 10 2Q2 OAD OAD O 0 1 N N N 40.151 109.417 43.772 2.089 1.485 0.399 OAD 2Q2 11 2Q2 CAH CAH C 0 1 N N N 40.166 111.785 43.102 3.334 -0.541 -0.034 CAH 2Q2 12 2Q2 OAB OAB O 0 1 N N N 41.364 111.652 42.312 4.458 0.169 -0.557 OAB 2Q2 13 2Q2 H1 H1 H 0 1 N N N 38.842 108.535 50.249 -3.962 1.846 0.570 H1 2Q2 14 2Q2 H2 H2 H 0 1 N N N 37.419 110.541 47.248 -1.570 -0.746 1.478 H2 2Q2 15 2Q2 H3 H3 H 0 1 N N N 38.348 111.699 49.054 -1.740 -1.676 -1.268 H3 2Q2 16 2Q2 H4 H4 H 0 1 N N N 39.052 109.026 46.020 -0.351 1.173 0.570 H4 2Q2 17 2Q2 H5 H5 H 0 1 N N N 40.774 109.254 47.599 -0.654 -0.118 -2.013 H5 2Q2 18 2Q2 H6 H6 H 0 1 N N N 39.530 112.042 45.826 0.764 -1.468 -0.479 H6 2Q2 19 2Q2 H7 H7 H 0 1 N N N 37.333 111.326 45.561 1.066 -0.177 2.104 H7 2Q2 20 2Q2 H8 H8 H 0 1 N N N 41.319 110.892 44.710 1.982 0.452 -1.387 H8 2Q2 21 2Q2 H9 H9 H 0 1 N N N 40.242 108.799 44.488 2.153 1.381 1.358 H9 2Q2 22 2Q2 H10 H10 H 0 1 N N N 40.074 112.811 43.488 3.452 -0.666 1.042 H10 2Q2 23 2Q2 H11 H11 H 0 1 N N N 39.280 111.540 42.498 3.269 -1.520 -0.509 H11 2Q2 24 2Q2 H12 H12 H 0 1 N N N 41.326 112.250 41.575 5.305 -0.275 -0.413 H12 2Q2 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 2Q2 OAB CAH SING N N 1 2Q2 CAH CAJ SING N N 2 2Q2 OAD CAJ SING N N 3 2Q2 CAJ CAL SING N N 4 2Q2 OAF CAL SING N N 5 2Q2 CAL CAM SING N N 6 2Q2 CAM OAG SING N N 7 2Q2 CAM CAK SING N N 8 2Q2 CAK OAE SING N N 9 2Q2 CAK CAI SING N N 10 2Q2 OAA CAI DOUB N N 11 2Q2 CAI OAC SING N N 12 2Q2 OAC H1 SING N N 13 2Q2 CAK H2 SING N N 14 2Q2 OAE H3 SING N N 15 2Q2 CAM H4 SING N N 16 2Q2 OAG H5 SING N N 17 2Q2 CAL H6 SING N N 18 2Q2 OAF H7 SING N N 19 2Q2 CAJ H8 SING N N 20 2Q2 OAD H9 SING N N 21 2Q2 CAH H10 SING N N 22 2Q2 CAH H11 SING N N 23 2Q2 OAB 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 2Q2 SMILES ACDLabs 12.01 "O=C(O)C(O)C(O)C(O)C(O)CO" 2Q2 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-/m0/s1" 2Q2 InChIKey InChI 1.03 RGHNJXZEOKUKBD-RSJOWCBRSA-N 2Q2 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" 2Q2 SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O" 2Q2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O)O" 2Q2 SMILES "OpenEye OEToolkits" 1.7.6 "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 2Q2 "SYSTEMATIC NAME" ACDLabs 12.01 "L-galactonic acid" 2Q2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4R,5S)-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 2Q2 "Create component" 2014-01-02 RCSB 2Q2 "Initial release" 2014-01-22 RCSB #