data_CS2 # _chem_comp.id CS2 _chem_comp.name "D-MANNONIC 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-MANNONATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-18 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _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 CS2 _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 2QJM _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 CS2 C2 C2 C 0 1 N N S 15.766 56.684 68.291 1.652 -0.586 -0.289 C2 CS2 1 CS2 C3 C3 C 0 1 N N S 14.968 57.531 69.292 0.433 0.212 0.177 C3 CS2 2 CS2 O1A O1A O 0 1 N N N 16.567 55.196 69.942 3.163 1.353 -0.518 O1A CS2 3 CS2 C1 C1 C 0 1 N N N 16.057 55.270 68.813 2.909 0.168 0.060 C1 CS2 4 CS2 O1B O1B O 0 1 N N N 15.768 54.292 68.086 3.688 -0.293 0.860 O1B CS2 5 CS2 O2 O2 O 0 1 N N N 15.042 56.630 67.062 1.665 -1.859 0.360 O2 CS2 6 CS2 O3 O3 O 0 1 N N N 15.901 58.102 70.225 0.420 1.485 -0.472 O3 CS2 7 CS2 C4 C4 C 0 1 N N R 14.084 58.673 68.715 -0.844 -0.554 -0.178 C4 CS2 8 CS2 O4 O4 O 0 1 N N N 14.861 59.606 67.966 -0.852 -0.843 -1.577 O4 CS2 9 CS2 C5 C5 C 0 1 N N R 13.296 59.465 69.811 -2.064 0.298 0.175 C5 CS2 10 CS2 O5 O5 O 0 1 N N N 12.588 58.511 70.613 -2.055 0.587 1.574 O5 CS2 11 CS2 C6 C6 C 0 1 N N N 12.248 60.455 69.277 -3.341 -0.468 -0.180 C6 CS2 12 CS2 O6 O6 O 0 1 N N N 11.600 61.115 70.364 -4.476 0.371 0.040 O6 CS2 13 CS2 H2 H2 H 0 1 N N N 16.746 57.160 68.138 1.602 -0.729 -1.369 H2 CS2 14 CS2 H3 H3 H 0 1 N N N 14.246 56.834 69.742 0.483 0.355 1.256 H3 CS2 15 CS2 HO1A HO1A H 0 0 N N N 16.704 54.284 70.169 3.982 1.800 -0.262 HO1A CS2 16 CS2 HO2 HO2 H 0 1 N N N 14.110 56.618 67.243 1.709 -1.808 1.324 HO2 CS2 17 CS2 HO3 HO3 H 0 1 N N N 16.740 58.228 69.798 0.376 1.434 -1.437 HO3 CS2 18 CS2 H4 H4 H 0 1 N N N 13.357 58.165 68.064 -0.876 -1.486 0.386 H4 CS2 19 CS2 HO4 HO4 H 0 1 N N N 15.034 60.374 68.498 -0.825 -0.058 -2.141 HO4 CS2 20 CS2 H5 H5 H 0 1 N N N 14.047 60.055 70.357 -2.032 1.230 -0.389 H5 CS2 21 CS2 HO5 HO5 H 0 1 N N N 12.431 57.724 70.105 -2.083 -0.198 2.138 HO5 CS2 22 CS2 H61 1H6 H 0 1 N N N 12.745 61.203 68.642 -3.306 -0.766 -1.227 H61 CS2 23 CS2 H62 2H6 H 0 1 N N N 11.498 59.905 68.690 -3.418 -1.356 0.448 H62 CS2 24 CS2 HO6 HO6 H 0 1 N N N 11.456 60.496 71.070 -5.322 -0.050 -0.164 HO6 CS2 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 CS2 C2 O2 SING N N 1 CS2 C2 C1 SING N N 2 CS2 C2 C3 SING N N 3 CS2 C2 H2 SING N N 4 CS2 C3 C4 SING N N 5 CS2 C3 O3 SING N N 6 CS2 C3 H3 SING N N 7 CS2 O1A C1 SING N N 8 CS2 O1A HO1A SING N N 9 CS2 C1 O1B DOUB N N 10 CS2 O2 HO2 SING N N 11 CS2 O3 HO3 SING N N 12 CS2 C4 O4 SING N N 13 CS2 C4 C5 SING N N 14 CS2 C4 H4 SING N N 15 CS2 O4 HO4 SING N N 16 CS2 C5 C6 SING N N 17 CS2 C5 O5 SING N N 18 CS2 C5 H5 SING N N 19 CS2 O5 HO5 SING N N 20 CS2 C6 O6 SING N N 21 CS2 C6 H61 SING N N 22 CS2 C6 H62 SING N N 23 CS2 O6 HO6 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 CS2 SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)C(O)C(O)CO" CS2 SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" CS2 SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O" CS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O" CS2 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(C(=O)O)O)O)O)O)O" CS2 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" CS2 InChIKey InChI 1.03 RGHNJXZEOKUKBD-MBMOQRBOSA-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 CS2 "SYSTEMATIC NAME" ACDLabs 10.04 "D-mannonic acid" CS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic 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 CS2 "Create component" 2007-07-18 RCSB CS2 "Modify descriptor" 2011-06-04 RCSB CS2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CS2 _pdbx_chem_comp_synonyms.name D-MANNONATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##