data_MTL # _chem_comp.id MTL _chem_comp.name D-MANNITOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-10 _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 182.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MTL _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 1M2W _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 MTL O1 O1 O 0 1 N N N 69.525 74.921 44.219 -0.080 0.000 4.306 O1 MTL 1 MTL C1 C1 C 0 1 N N N 69.274 74.877 42.800 0.660 0.000 3.084 C1 MTL 2 MTL C2 C2 C 0 1 N N R 68.848 76.281 42.374 -0.308 0.000 1.900 C2 MTL 3 MTL O2 O2 O 0 1 N N N 69.886 77.260 42.659 -1.131 1.166 1.958 O2 MTL 4 MTL C3 C3 C 0 1 N N R 68.454 76.299 40.893 0.484 0.000 0.591 C3 MTL 5 MTL O3 O3 O 0 1 N N N 67.202 75.563 40.766 1.307 -1.166 0.533 O3 MTL 6 MTL C4 C4 C 0 1 N N R 68.251 77.757 40.409 -0.484 0.000 -0.591 C4 MTL 7 MTL O4 O4 O 0 1 N N N 67.010 78.272 40.903 -1.307 -1.166 -0.533 O4 MTL 8 MTL C5 C5 C 0 1 N N R 68.222 77.795 38.880 0.308 0.000 -1.900 C5 MTL 9 MTL O5 O5 O 0 1 N N N 69.496 77.423 38.357 1.131 1.166 -1.958 O5 MTL 10 MTL C6 C6 C 0 1 N N N 67.834 79.228 38.352 -0.660 0.000 -3.084 C6 MTL 11 MTL O6 O6 O 0 1 N N N 68.069 79.254 36.946 0.080 0.000 -4.306 O6 MTL 12 MTL HO1 HO1 H 0 1 N N N 69.789 74.048 44.483 0.566 0.000 5.025 HO1 MTL 13 MTL H11 1H1 H 0 1 N N N 70.139 74.486 42.215 1.288 0.890 3.039 H11 MTL 14 MTL H12 2H1 H 0 1 N N N 68.538 74.090 42.510 1.288 -0.890 3.039 H12 MTL 15 MTL H2 H2 H 0 1 N N N 67.952 76.566 42.973 -0.936 -0.890 1.944 H2 MTL 16 MTL HO2 HO2 H 0 1 N N N 69.621 78.133 42.394 -0.538 1.929 1.916 HO2 MTL 17 MTL H3 H3 H 0 1 N N N 69.255 75.834 40.272 1.112 0.890 0.547 H3 MTL 18 MTL HO3 HO3 H 0 1 N N N 66.957 75.574 39.848 0.714 -1.929 0.575 HO3 MTL 19 MTL H4 H4 H 0 1 N N N 69.094 78.378 40.791 -1.112 0.890 -0.547 H4 MTL 20 MTL HO4 HO4 H 0 1 N N N 66.885 79.165 40.606 -0.714 -1.929 -0.575 HO4 MTL 21 MTL H5 H5 H 0 1 N N N 67.448 77.070 38.534 0.936 -0.890 -1.944 H5 MTL 22 MTL HO5 HO5 H 0 1 N N N 69.478 77.446 37.407 0.538 1.929 -1.916 HO5 MTL 23 MTL H61 1H6 H 0 1 N N N 66.792 79.520 38.621 -1.288 -0.890 -3.039 H61 MTL 24 MTL H62 2H6 H 0 1 N N N 68.363 80.046 38.894 -1.288 0.890 -3.039 H62 MTL 25 MTL HO6 HO6 H 0 1 N N N 67.835 80.118 36.627 -0.566 0.000 -5.025 HO6 MTL 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 MTL O1 C1 SING N N 1 MTL O1 HO1 SING N N 2 MTL C1 C2 SING N N 3 MTL C1 H11 SING N N 4 MTL C1 H12 SING N N 5 MTL C2 O2 SING N N 6 MTL C2 C3 SING N N 7 MTL C2 H2 SING N N 8 MTL O2 HO2 SING N N 9 MTL C3 O3 SING N N 10 MTL C3 C4 SING N N 11 MTL C3 H3 SING N N 12 MTL O3 HO3 SING N N 13 MTL C4 O4 SING N N 14 MTL C4 C5 SING N N 15 MTL C4 H4 SING N N 16 MTL O4 HO4 SING N N 17 MTL C5 O5 SING N N 18 MTL C5 C6 SING N N 19 MTL C5 H5 SING N N 20 MTL O5 HO5 SING N N 21 MTL C6 O6 SING N N 22 MTL C6 H61 SING N N 23 MTL C6 H62 SING N N 24 MTL O6 HO6 SING N N 25 # 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 MTL SMILES ACDLabs 10.04 "OC(C(O)CO)C(O)C(O)CO" MTL SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" MTL SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)[CH](O)CO" MTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O" MTL SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(CO)O)O)O)O)O" MTL InChI InChI 1.03 "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" MTL InChIKey InChI 1.03 FBPFZTCFMRRESA-KVTDHHQDSA-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 MTL "SYSTEMATIC NAME" ACDLabs 10.04 D-mannitol MTL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MTL "Create component" 2002-07-10 RCSB MTL "Modify descriptor" 2011-06-04 RCSB #