data_MZB # _chem_comp.id MZB _chem_comp.name "(1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "MANNOSTATIN B" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-25 _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 195.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZB _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 3DX2 _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 MZB O6 O6 O 0 1 N N N 28.260 65.243 8.850 -2.944 -0.920 -0.002 O6 MZB 1 MZB S6 S6 S 0 1 N N R 29.025 66.398 7.891 -2.097 0.137 0.427 S6 MZB 2 MZB C7 C7 C 0 1 N N N 28.597 65.865 6.269 -2.646 1.694 -0.323 C7 MZB 3 MZB C1 C1 C 0 1 N N R 30.727 65.868 7.915 -0.440 -0.093 -0.275 C1 MZB 4 MZB C5 C5 C 0 1 N N S 31.183 65.740 9.362 0.236 -1.326 0.359 C5 MZB 5 MZB N5 N5 N 0 1 N N N 30.962 64.410 9.936 0.101 -2.495 -0.520 N5 MZB 6 MZB C4 C4 C 0 1 N N R 32.686 66.109 9.378 1.724 -0.916 0.491 C4 MZB 7 MZB O4 O4 O 0 1 N N N 33.490 64.980 9.726 2.405 -1.068 -0.756 O4 MZB 8 MZB C3 C3 C 0 1 N N R 33.006 66.636 7.975 1.633 0.578 0.888 C3 MZB 9 MZB O3 O3 O 0 1 N N N 33.637 65.611 7.177 2.839 1.262 0.543 O3 MZB 10 MZB C2 C2 C 0 1 N N R 31.632 66.993 7.405 0.448 1.118 0.061 C2 MZB 11 MZB O2 O2 O 0 1 N N N 31.631 67.162 5.981 0.926 1.724 -1.141 O2 MZB 12 MZB H7 H7 H 0 1 N N N 28.508 66.739 5.607 -3.647 1.936 0.033 H7 MZB 13 MZB H7A H7A H 0 1 N N N 29.379 65.193 5.886 -1.959 2.494 -0.046 H7A MZB 14 MZB H7B H7B H 0 1 N N N 27.637 65.330 6.301 -2.662 1.589 -1.408 H7B MZB 15 MZB H1 H1 H 0 1 N N N 30.790 64.942 7.325 -0.508 -0.218 -1.356 H1 MZB 16 MZB H5 H5 H 0 1 N N N 30.584 66.413 9.993 -0.191 -1.533 1.339 H5 MZB 17 MZB HN5 HN5 H 0 1 N N N 30.912 63.734 9.201 0.542 -3.306 -0.113 HN5 MZB 18 MZB HN5A HN5A H 0 0 N N N 31.719 64.181 10.548 -0.868 -2.678 -0.733 HN5A MZB 19 MZB H4 H4 H 0 1 N N N 32.909 66.872 10.138 2.216 -1.496 1.272 H4 MZB 20 MZB HO4 HO4 H 0 1 N N N 33.668 64.466 8.947 3.340 -0.825 -0.726 HO4 MZB 21 MZB H3 H3 H 0 1 N N N 33.702 67.488 7.985 1.431 0.678 1.955 H3 MZB 22 MZB HO3 HO3 H 0 1 N N N 33.776 65.936 6.295 3.626 0.923 0.992 HO3 MZB 23 MZB H2 H2 H 0 1 N N N 31.277 67.979 7.738 -0.117 1.844 0.647 H2 MZB 24 MZB HO2 HO2 H 0 1 N N N 31.631 68.089 5.772 1.492 2.494 -0.996 HO2 MZB 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 MZB S6 O6 DOUB N N 1 MZB S6 C1 SING N N 2 MZB C7 S6 SING N N 3 MZB C7 H7 SING N N 4 MZB C7 H7A SING N N 5 MZB C7 H7B SING N N 6 MZB C1 C5 SING N N 7 MZB C1 H1 SING N N 8 MZB C5 C4 SING N N 9 MZB C5 N5 SING N N 10 MZB C5 H5 SING N N 11 MZB N5 HN5 SING N N 12 MZB N5 HN5A SING N N 13 MZB C4 O4 SING N N 14 MZB C4 H4 SING N N 15 MZB O4 HO4 SING N N 16 MZB C3 C4 SING N N 17 MZB C3 H3 SING N N 18 MZB O3 C3 SING N N 19 MZB O3 HO3 SING N N 20 MZB C2 C1 SING N N 21 MZB C2 C3 SING N N 22 MZB C2 H2 SING N N 23 MZB O2 C2 SING N N 24 MZB O2 HO2 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 MZB SMILES ACDLabs 10.04 "O=S(C1C(O)C(O)C(O)C1N)C" MZB SMILES_CANONICAL CACTVS 3.341 "C[S@@](=O)[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O" MZB SMILES CACTVS 3.341 "C[S](=O)[CH]1[CH](N)[CH](O)[CH](O)[CH]1O" MZB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[S@@](=O)[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N" MZB SMILES "OpenEye OEToolkits" 1.5.0 "CS(=O)C1C(C(C(C1O)O)O)N" MZB InChI InChI 1.03 "InChI=1S/C6H13NO4S/c1-12(11)6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+,12+/m0/s1" MZB InChIKey InChI 1.03 ZJFKRRRXLLAUHQ-DMRLTRFVSA-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 MZB "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol" MZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZB "Create component" 2008-07-25 RCSB MZB "Modify descriptor" 2011-06-04 RCSB MZB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MZB _pdbx_chem_comp_synonyms.name "MANNOSTATIN B" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##