data_RNT # _chem_comp.id RNT _chem_comp.name L-RHAMNITOL _chem_comp.type L-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-11-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 166.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNT _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 1DE5 _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 RNT C1 C1 C 0 1 N N N 30.790 25.308 62.811 0.652 0.000 -2.666 C1 RNT 1 RNT C2 C2 C 0 1 N N S 32.141 25.918 62.710 -0.310 0.000 -1.478 C2 RNT 2 RNT C3 C3 C 0 1 N N S 32.956 25.992 63.984 0.488 0.000 -0.173 C3 RNT 3 RNT C4 C4 C 0 1 N N S 32.347 25.114 65.088 -0.474 0.000 1.015 C4 RNT 4 RNT C5 C5 C 0 1 N N S 33.257 25.052 66.308 0.324 0.000 2.319 C5 RNT 5 RNT C6 C6 C 0 1 N N N 32.683 24.258 67.447 -0.638 0.000 3.508 C6 RNT 6 RNT O1 O1 O 0 1 N N N 29.935 26.049 61.969 -0.094 0.000 -3.885 O1 RNT 7 RNT O2 O2 O 0 1 N N N 32.885 25.247 61.721 -1.134 1.166 -1.532 O2 RNT 8 RNT O3 O3 O 0 1 N N N 34.325 25.624 63.749 1.311 -1.166 -0.119 O3 RNT 9 RNT O4 O4 O 0 1 N N N 32.253 23.757 64.565 -1.298 -1.166 0.960 O4 RNT 10 RNT O5 O5 O 0 1 N N N 33.690 26.387 66.685 1.147 1.166 2.373 O5 RNT 11 RNT H11 H11 H 0 1 N N N 30.785 24.215 62.586 1.280 0.890 -2.625 H11 RNT 12 RNT H12 H12 H 0 1 N N N 30.418 25.239 63.860 1.280 -0.890 -2.625 H12 RNT 13 RNT H2 H2 H 0 1 N N N 31.941 26.983 62.447 -0.938 -0.890 -1.519 H2 RNT 14 RNT H3 H3 H 0 1 N N N 32.934 27.051 64.330 1.116 0.890 -0.132 H3 RNT 15 RNT H4 H4 H 0 1 N N N 31.359 25.539 65.381 -1.102 0.890 0.973 H4 RNT 16 RNT H5 H5 H 0 1 N N N 34.167 24.476 66.018 0.952 -0.890 2.360 H5 RNT 17 RNT H61 1H6 H 0 1 N N N 33.349 24.212 68.340 -0.069 0.000 4.437 H61 RNT 18 RNT H62 2H6 H 0 1 N N N 31.674 24.642 67.726 -1.266 0.890 3.466 H62 RNT 19 RNT H63 3H6 H 0 1 N N N 32.404 23.232 67.111 -1.266 -0.890 3.466 H63 RNT 20 RNT HO1 HO1 H 0 1 N N N 29.071 25.659 62.033 0.549 0.000 -4.607 HO1 RNT 21 RNT HO2 HO2 H 0 1 N N N 33.748 25.637 61.656 -0.540 1.929 -1.493 HO2 RNT 22 RNT HO3 HO3 H 0 1 N N N 34.836 25.670 64.548 0.718 -1.929 -0.158 HO3 RNT 23 RNT HO4 HO4 H 0 1 N N N 31.876 23.214 65.247 -0.704 -1.929 0.999 HO4 RNT 24 RNT HO5 HO5 H 0 1 N N N 34.257 26.348 67.445 0.554 1.929 2.334 HO5 RNT 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 RNT C1 C2 SING N N 1 RNT C1 O1 SING N N 2 RNT C1 H11 SING N N 3 RNT C1 H12 SING N N 4 RNT C2 C3 SING N N 5 RNT C2 O2 SING N N 6 RNT C2 H2 SING N N 7 RNT C3 C4 SING N N 8 RNT C3 O3 SING N N 9 RNT C3 H3 SING N N 10 RNT C4 C5 SING N N 11 RNT C4 O4 SING N N 12 RNT C4 H4 SING N N 13 RNT C5 C6 SING N N 14 RNT C5 O5 SING N N 15 RNT C5 H5 SING N N 16 RNT C6 H61 SING N N 17 RNT C6 H62 SING N N 18 RNT C6 H63 SING N N 19 RNT O1 HO1 SING N N 20 RNT O2 HO2 SING N N 21 RNT O3 HO3 SING N N 22 RNT O4 HO4 SING N N 23 RNT O5 HO5 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 RNT SMILES ACDLabs 10.04 "OC(C(O)C)C(O)C(O)CO" RNT SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" RNT SMILES CACTVS 3.341 "C[CH](O)[CH](O)[CH](O)[CH](O)CO" RNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O" RNT SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(C(CO)O)O)O)O" RNT InChI InChI 1.03 "InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1" RNT InChIKey InChI 1.03 SKCKOFZKJLZSFA-BXKVDMCESA-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 RNT "SYSTEMATIC NAME" ACDLabs 10.04 1-deoxy-L-mannitol RNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RNT "Create component" 1999-11-17 EBI RNT "Modify descriptor" 2011-06-04 RCSB #