data_VMO
# 
_chem_comp.id                                    VMO 
_chem_comp.name                                  "(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-28 
_chem_comp.pdbx_modified_date                    2024-04-05 
_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                        147.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VMO 
_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        8K7H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
VMO CAA C1  C 0 1 N N R N N N -63.509 18.429 -31.531 -0.618 0.190  0.558  CAA VMO 1  
VMO CAB C2  C 0 1 N N S N N N -62.639 19.519 -32.107 0.782  0.822  0.708  CAB VMO 2  
VMO CAD C3  C 0 1 N N R N N N -61.508 18.696 -32.647 1.773  -0.332 0.455  CAD VMO 3  
VMO CAE C4  C 0 1 N N N N N N -62.295 17.651 -33.405 0.888  -1.566 0.174  CAE VMO 4  
VMO CAF C5  C 0 1 N N N N N N -64.946 18.935 -31.424 -1.577 1.170  -0.119 CAF VMO 5  
VMO CAG C6  C 0 1 N N N N N N -63.092 16.078 -31.777 -1.492 -1.975 -0.141 CAG VMO 6  
VMO NAH N1  N 0 1 N N N N N N -63.412 17.319 -32.499 -0.403 -1.003 -0.301 NAH VMO 7  
VMO OAJ O1  O 0 1 N N N N N N -63.338 20.151 -33.194 0.965  1.857  -0.261 OAJ VMO 8  
VMO OAK O2  O 0 1 N N N N N N -60.718 19.472 -33.556 2.596  -0.041 -0.677 OAK VMO 9  
VMO OAL O3  O 0 1 N N N N N N -65.777 17.917 -30.855 -2.884 0.595  -0.177 OAL VMO 10 
VMO H1  H1  H 0 1 N N N N N N -63.139 18.123 -30.542 -1.006 -0.109 1.532  H1  VMO 11 
VMO H2  H2  H 0 1 N N N N N N -62.304 20.230 -31.337 0.913  1.220  1.714  H2  VMO 12 
VMO H3  H3  H 0 1 N N N N N N -60.911 18.246 -31.841 2.390  -0.502 1.337  H3  VMO 13 
VMO H4  H4  H 0 1 N N N N N N -62.670 18.057 -34.356 1.339  -2.189 -0.599 H4  VMO 14 
VMO H5  H5  H 0 1 N N N N N N -61.676 16.764 -33.604 0.737  -2.141 1.087  H5  VMO 15 
VMO H6  H6  H 0 1 N N N N N N -64.972 19.828 -30.783 -1.613 2.097  0.453  H6  VMO 16 
VMO H7  H7  H 0 1 N N N N N N -65.318 19.192 -32.427 -1.228 1.380  -1.130 H7  VMO 17 
VMO H8  H8  H 0 1 N N N N N N -63.920 15.824 -31.099 -1.594 -2.237 0.912  H8  VMO 18 
VMO H9  H9  H 0 1 N N N N N N -62.945 15.261 -32.499 -2.425 -1.539 -0.499 H9  VMO 19 
VMO H10 H10 H 0 1 N N N N N N -62.171 16.221 -31.193 -1.266 -2.872 -0.719 H10 VMO 20 
VMO H12 H12 H 0 1 N N N N N N -64.054 20.672 -32.850 1.828  2.291  -0.214 H12 VMO 21 
VMO H13 H13 H 0 1 N N N N N N -60.227 20.125 -33.072 3.239  -0.733 -0.883 H13 VMO 22 
VMO H14 H14 H 0 1 N N N N N N -66.670 18.236 -30.790 -3.546 1.163  -0.595 H14 VMO 23 
# 
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 
VMO OAK CAD SING N N 1  
VMO CAE CAD SING N N 2  
VMO CAE NAH SING N N 3  
VMO OAJ CAB SING N N 4  
VMO CAD CAB SING N N 5  
VMO NAH CAG SING N N 6  
VMO NAH CAA SING N N 7  
VMO CAB CAA SING N N 8  
VMO CAA CAF SING N N 9  
VMO CAF OAL SING N N 10 
VMO CAA H1  SING N N 11 
VMO CAB H2  SING N N 12 
VMO CAD H3  SING N N 13 
VMO CAE H4  SING N N 14 
VMO CAE H5  SING N N 15 
VMO CAF H6  SING N N 16 
VMO CAF H7  SING N N 17 
VMO CAG H8  SING N N 18 
VMO CAG H9  SING N N 19 
VMO CAG H10 SING N N 20 
VMO OAJ H12 SING N N 21 
VMO OAK H13 SING N N 22 
VMO OAL H14 SING N N 23 
# 
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 
VMO InChI            InChI                1.06  "InChI=1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6+/m1/s1" 
VMO InChIKey         InChI                1.06  UBVOJPDDTVFNFJ-PBXRRBTRSA-N                                                      
VMO SMILES_CANONICAL CACTVS               3.385 "CN1C[C@@H](O)[C@@H](O)[C@H]1CO"                                                 
VMO SMILES           CACTVS               3.385 "CN1C[CH](O)[CH](O)[CH]1CO"                                                      
VMO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@H]([C@H]([C@H]1CO)O)O"                                                   
VMO SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CC(C(C1CO)O)O"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           VMO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VMO "Create component" 2023-07-28 PDBJ 
VMO "Initial release"  2024-04-10 RCSB 
# 
