data_RSH # _chem_comp.id RSH _chem_comp.name "3-DEOXY-D-LYXO-HEXONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-2-KETO-3-DEOXYGALACTONATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RSH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W3T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 RSH O2 O2 O 0 1 N N N -14.028 62.816 12.568 -3.732 0.154 0.668 O2 RSH 1 RSH C1 C1 C 0 1 N N N -13.999 63.426 13.657 -2.951 -0.395 -0.072 C1 RSH 2 RSH O1 O1 O 0 1 N N N -13.825 64.677 13.705 -3.196 -1.643 -0.500 O1 RSH 3 RSH C2 C2 C 0 1 N N S -14.187 62.662 14.907 -1.701 0.322 -0.515 C2 RSH 4 RSH C3 C3 C 0 1 N N N -13.097 61.687 15.362 -0.473 -0.403 0.040 C3 RSH 5 RSH C4 C4 C 0 1 N N R -11.690 62.034 14.797 0.796 0.250 -0.511 C4 RSH 6 RSH O4 O4 O 0 1 N N N -10.926 62.659 15.840 0.895 1.589 -0.021 O4 RSH 7 RSH C5 C5 C 0 1 N N R -10.953 60.788 14.147 2.019 -0.550 -0.057 C5 RSH 8 RSH O5 O5 O 0 1 N N N -9.549 60.673 14.468 2.010 -0.667 1.367 O5 RSH 9 RSH C6 C6 C 0 1 N N N -10.936 60.851 12.600 3.293 0.170 -0.502 C6 RSH 10 RSH O6 O6 O 0 1 N N N -11.319 59.596 11.971 4.431 -0.633 -0.181 O6 RSH 11 RSH OT OT O 0 1 N Y N -15.155 62.112 14.847 -1.723 1.665 -0.026 OT RSH 12 RSH H1 H1 H 0 1 N N N -13.731 65.018 12.823 -3.997 -2.103 -0.216 H1 RSH 13 RSH H2C1 1H2C H 0 0 N N N -14.150 63.445 15.678 -1.655 0.333 -1.604 H2C1 RSH 14 RSH H3C1 1H3C H 0 0 N N N -13.367 60.691 14.982 -0.503 -1.450 -0.261 H3C1 RSH 15 RSH H3C2 2H3C H 0 0 N N N -13.044 61.717 16.460 -0.473 -0.337 1.128 H3C2 RSH 16 RSH H4 H4 H 0 1 N N N -11.803 62.739 13.960 0.755 0.263 -1.600 H4 RSH 17 RSH HA HA H 0 1 N N N -10.035 62.797 15.541 0.929 1.532 0.943 HA RSH 18 RSH H5 H5 H 0 1 N N N -11.535 59.950 14.559 1.989 -1.544 -0.503 H5 RSH 19 RSH HB HB H 0 1 N N N -9.041 60.648 13.665 2.037 0.232 1.722 HB RSH 20 RSH H6C1 1H6C H 0 0 N N N -9.904 61.072 12.291 3.368 1.128 0.013 H6C1 RSH 21 RSH H6C2 2H6C H 0 0 N N N -11.646 61.628 12.279 3.259 0.338 -1.578 H6C2 RSH 22 RSH H6 H6 H 0 1 N N N -11.402 59.724 11.033 5.211 -0.144 -0.477 H6 RSH 23 RSH HT HT H 0 1 N N N -15.486 61.956 15.724 -1.764 1.610 0.939 HT RSH 24 # # 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 RSH O2 C1 DOUB N N 1 RSH C1 O1 SING N N 2 RSH C1 C2 SING N N 3 RSH O1 H1 SING N N 4 RSH C2 C3 SING N N 5 RSH C2 OT SING N N 6 RSH C2 H2C1 SING N N 7 RSH C3 C4 SING N N 8 RSH C3 H3C1 SING N N 9 RSH C3 H3C2 SING N N 10 RSH C4 O4 SING N N 11 RSH C4 C5 SING N N 12 RSH C4 H4 SING N N 13 RSH O4 HA SING N N 14 RSH C5 O5 SING N N 15 RSH C5 C6 SING N N 16 RSH C5 H5 SING N N 17 RSH O5 HB SING N N 18 RSH C6 O6 SING N N 19 RSH C6 H6C1 SING N N 20 RSH C6 H6C2 SING N N 21 RSH O6 H6 SING N N 22 RSH OT HT SING N N 23 # # 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 RSH SMILES ACDLabs 10.04 "O=C(O)C(O)CC(O)C(O)CO" RSH SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@H](O)C[C@H](O)C(O)=O" RSH SMILES CACTVS 3.341 "OC[CH](O)[CH](O)C[CH](O)C(O)=O" RSH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O" RSH SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(CO)O)O)C(C(=O)O)O" RSH InChI InChI 1.03 "InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1" RSH InChIKey InChI 1.03 YGMNHEPVTNXLLS-MROZADKFSA-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 RSH "SYSTEMATIC NAME" ACDLabs 10.04 "3-deoxy-D-lyxo-hexonic acid" RSH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R,5R)-2,4,5,6-tetrahydroxyhexanoic 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 RSH "Create component" 2004-07-19 EBI RSH "Modify descriptor" 2011-06-04 RCSB RSH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RSH _pdbx_chem_comp_synonyms.name D-2-KETO-3-DEOXYGALACTONATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##