data_M96 # _chem_comp.id M96 _chem_comp.name "(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-06 _chem_comp.pdbx_modified_date 2019-09-13 _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 178.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M96 _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 6FWO _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 M96 C1 C1 C 0 1 N N S 5.152 23.079 3.110 -0.554 1.755 0.080 C1 M96 1 M96 O1 O1 O 0 1 N N N 4.864 21.834 2.232 -0.410 1.940 1.489 O1 M96 2 M96 C7 C2 C 0 1 N N N 4.467 24.354 2.622 0.763 1.240 -0.504 C7 M96 3 M96 C5 C3 C 0 1 N N R 2.961 24.252 2.764 1.125 -0.094 0.152 C5 M96 4 M96 C6 C4 C 0 1 N N N 2.386 25.512 2.107 2.442 -0.610 -0.432 C6 M96 5 M96 O6 O2 O 0 1 N N N 2.734 26.730 2.798 3.500 0.283 -0.080 O6 M96 6 M96 C4 C5 C 0 1 N N R 2.539 24.047 4.214 0.015 -1.112 -0.118 C4 M96 7 M96 O4 O3 O 0 1 N N N 1.147 23.692 4.231 0.352 -2.359 0.494 O4 M96 8 M96 C3 C6 C 0 1 N N S 3.308 22.872 4.804 -1.303 -0.597 0.465 C3 M96 9 M96 O3 O4 O 0 1 N N N 2.923 22.775 6.200 -2.339 -1.548 0.213 O3 M96 10 M96 C2 C7 C 0 1 N N R 4.814 23.055 4.612 -1.664 0.737 -0.190 C2 M96 11 M96 O2 O5 O 0 1 N N N 5.170 24.260 5.327 -1.808 0.552 -1.600 O2 M96 12 M96 H1 H1 H 0 1 N N N 6.235 23.260 3.040 -0.811 2.706 -0.387 H1 M96 13 M96 H2 H2 H 0 1 N N N 5.318 21.081 2.591 -1.208 2.266 1.927 H2 M96 14 M96 H3 H3 H 0 1 N N N 4.718 24.514 1.563 0.654 1.098 -1.579 H3 M96 15 M96 H4 H4 H 0 1 N N N 4.827 25.206 3.217 1.554 1.965 -0.312 H4 M96 16 M96 H5 H5 H 0 1 N N N 2.620 23.382 2.184 1.234 0.047 1.227 H5 M96 17 M96 H6 H6 H 0 1 N N N 2.769 25.574 1.078 2.654 -1.601 -0.031 H6 M96 18 M96 H7 H7 H 0 1 N N N 1.290 25.425 2.086 2.360 -0.667 -1.518 H7 M96 19 M96 H8 H8 H 0 1 N N N 2.351 27.472 2.345 4.367 0.019 -0.418 H8 M96 20 M96 H9 H9 H 0 1 N N N 2.730 24.959 4.798 -0.095 -1.254 -1.194 H9 M96 21 M96 H10 H10 H 0 1 N N N 0.864 23.560 5.128 -0.309 -3.053 0.364 H10 M96 22 M96 H11 H11 H 0 1 N N N 3.001 21.957 4.277 -1.193 -0.456 1.541 H11 M96 23 M96 H12 H12 H 0 1 N N N 3.383 22.050 6.606 -3.205 -1.286 0.557 H12 M96 24 M96 H13 H13 H 0 1 N N N 5.328 22.195 5.066 -2.602 1.104 0.226 H13 M96 25 M96 H14 H14 H 0 1 N N N 4.931 24.168 6.242 -2.037 1.358 -2.081 H14 M96 26 # # 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 M96 C6 C5 SING N N 1 M96 C6 O6 SING N N 2 M96 O1 C1 SING N N 3 M96 C7 C5 SING N N 4 M96 C7 C1 SING N N 5 M96 C5 C4 SING N N 6 M96 C1 C2 SING N N 7 M96 C4 O4 SING N N 8 M96 C4 C3 SING N N 9 M96 C2 C3 SING N N 10 M96 C2 O2 SING N N 11 M96 C3 O3 SING N N 12 M96 C1 H1 SING N N 13 M96 O1 H2 SING N N 14 M96 C7 H3 SING N N 15 M96 C7 H4 SING N N 16 M96 C5 H5 SING N N 17 M96 C6 H6 SING N N 18 M96 C6 H7 SING N N 19 M96 O6 H8 SING N N 20 M96 C4 H9 SING N N 21 M96 O4 H10 SING N N 22 M96 C3 H11 SING N N 23 M96 O3 H12 SING N N 24 M96 C2 H13 SING N N 25 M96 O2 H14 SING N N 26 # # 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 M96 InChI InChI 1.03 "InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1" M96 InChIKey InChI 1.03 TVKYRGWJELUGNG-BIVRFLNRSA-N M96 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" M96 SMILES CACTVS 3.385 "OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O" M96 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)CO" M96 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(C1O)O)O)O)CO" # _pdbx_chem_comp_identifier.comp_id M96 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M96 "Create component" 2018-03-06 EBI M96 "Initial release" 2019-09-18 RCSB ##