data_MNM # _chem_comp.id MNM _chem_comp.name "(2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-31 _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 NOZ _chem_comp.formula_weight 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MNM _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 2ALW _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 MNM C1 C1 C 0 1 N N S 32.387 66.333 7.848 -1.376 0.503 -0.501 C1 MNM 1 MNM C2 C2 C 0 1 N N S 32.113 65.728 9.244 -1.590 -0.993 -0.261 C2 MNM 2 MNM C3 C3 C 0 1 N N R 31.204 66.161 6.915 -0.088 0.948 0.199 C3 MNM 3 MNM O4 O4 O 0 1 N N N 33.541 65.834 7.166 -2.485 1.235 0.027 O4 MNM 4 MNM O5 O5 O 0 1 N N N 33.243 65.056 9.737 -1.667 -1.241 1.144 O5 MNM 5 MNM N6 N6 N 0 1 N N N 30.958 64.811 9.138 -0.471 -1.751 -0.829 N6 MNM 6 MNM O7 O7 O 0 1 N N N 31.388 67.114 5.869 0.173 2.319 -0.107 O7 MNM 7 MNM C8 C8 C 0 1 N N R 29.827 66.472 7.544 1.072 0.078 -0.296 C8 MNM 8 MNM C9 C9 C 0 1 N N N 28.629 66.350 6.598 2.343 0.435 0.477 C9 MNM 9 MNM C10 C10 C 0 1 N N N 29.694 65.414 8.652 0.730 -1.395 -0.066 C10 MNM 10 MNM O11 O11 O 0 1 N N N 27.420 66.564 7.315 3.448 -0.295 -0.061 O11 MNM 11 MNM HC1 HC1 H 0 1 N N N 32.574 67.391 8.082 -1.292 0.692 -1.572 HC1 MNM 12 MNM HC2 HC2 H 0 1 N N N 31.884 66.535 9.955 -2.519 -1.307 -0.736 HC2 MNM 13 MNM HC3 HC3 H 0 1 N N N 31.185 65.106 6.604 -0.199 0.829 1.276 HC3 MNM 14 MNM HO4 HO4 H 0 1 N N N 33.341 65.723 6.244 -3.273 0.922 -0.438 HO4 MNM 15 MNM HO5 HO5 H 0 1 N N N 33.856 64.904 9.028 -1.806 -2.191 1.253 HO5 MNM 16 MNM HN6 HN6 H 0 1 N N N 31.210 64.087 8.496 -0.656 -2.725 -0.642 HN6 MNM 17 MNM HO7 HO7 H 0 1 N N N 31.429 67.988 6.240 -0.585 2.827 0.215 HO7 MNM 18 MNM HC8 HC8 H 0 1 N N N 29.803 67.521 7.873 1.231 0.254 -1.360 HC8 MNM 19 MNM HC91 1HC9 H 0 0 N N N 28.616 65.341 6.160 2.214 0.176 1.528 HC91 MNM 20 MNM HC92 2HC9 H 0 0 N N N 28.717 67.103 5.801 2.535 1.504 0.387 HC92 MNM 21 MNM H1 H1 H 0 1 N N N 29.264 65.941 9.517 1.564 -2.016 -0.393 H1 MNM 22 MNM H10 H10 H 0 1 N N N 29.076 64.597 8.251 0.548 -1.564 0.995 H10 MNM 23 MNM H11 H11 H 0 1 N N N 27.607 66.612 8.245 4.227 -0.042 0.452 H11 MNM 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 MNM C1 C2 SING N N 1 MNM C1 C3 SING N N 2 MNM C1 O4 SING N N 3 MNM C1 HC1 SING N N 4 MNM C2 O5 SING N N 5 MNM C2 N6 SING N N 6 MNM C2 HC2 SING N N 7 MNM C3 O7 SING N N 8 MNM C3 C8 SING N N 9 MNM C3 HC3 SING N N 10 MNM O4 HO4 SING N N 11 MNM O5 HO5 SING N N 12 MNM N6 C10 SING N N 13 MNM N6 HN6 SING N N 14 MNM O7 HO7 SING N N 15 MNM C8 C9 SING N N 16 MNM C8 C10 SING N N 17 MNM C8 HC8 SING N N 18 MNM C9 O11 SING N N 19 MNM C9 HC91 SING N N 20 MNM C9 HC92 SING N N 21 MNM C10 H1 SING N N 22 MNM C10 H10 SING N N 23 MNM O11 H11 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 MNM SMILES ACDLabs 10.04 "OC1C(CNC(O)C1O)CO" MNM SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1CN[C@@H](O)[C@@H](O)[C@@H]1O" MNM SMILES CACTVS 3.341 "OC[CH]1CN[CH](O)[CH](O)[CH]1O" MNM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H]([C@@H]([C@@H](N1)O)O)O)CO" MNM SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(N1)O)O)O)CO" MNM InChI InChI 1.03 "InChI=1S/C6H13NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-11H,1-2H2/t3-,4-,5+,6+/m1/s1" MNM InChIKey InChI 1.03 BHOYFRIRWXBNHP-ZXXMMSQZSA-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 MNM "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol" MNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-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 MNM "Create component" 2005-08-31 RCSB MNM "Modify descriptor" 2011-06-04 RCSB #