data_VLN
# 
_chem_comp.id                                    VLN 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 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                        162.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VLN 
_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        8K7D 
_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 
VLN CAA C1  C 0 1 N N S N N N -62.812 19.273 -32.474 0.631  1.299  -0.493 CAA VLN 1  
VLN CAB C2  C 0 1 N N N N N N -65.167 18.981 -31.735 2.387  -0.345 0.242  CAB VLN 2  
VLN CAC C3  C 0 1 N N R N N N -61.772 18.308 -32.990 -0.909 1.113  -0.533 CAC VLN 3  
VLN CAD C4  C 0 1 N N R N N N -62.647 17.248 -33.644 -1.080 -0.240 0.202  CAD VLN 4  
VLN CAE C5  C 0 1 N N N N N N -61.955 15.885 -33.646 -2.388 -0.913 -0.218 CAE VLN 5  
VLN CAF C6  C 0 1 N N R N N N -63.804 18.308 -31.863 1.160  -0.142 -0.649 CAF VLN 6  
VLN NAG N1  N 0 1 N N N N N N -63.878 17.198 -32.828 0.079  -1.052 -0.227 NAG VLN 7  
VLN NAH N2  N 0 1 N N N N N N -61.006 15.766 -34.766 -2.472 -2.245 0.397  NAH VLN 8  
VLN OAI O1  O 0 1 N N N N N N -63.434 19.956 -33.575 1.043  1.857  0.757  OAI VLN 9  
VLN OAJ O2  O 0 1 N N N N N N -60.951 18.946 -33.978 -1.571 2.166  0.170  OAJ VLN 10 
VLN OAK O3  O 0 1 N N N N N N -66.064 18.099 -31.054 2.939  -1.641 0.005  OAK VLN 11 
VLN H1  H1  H 0 1 N N N N N N -62.395 19.960 -31.723 0.965  1.924  -1.321 H1  VLN 12 
VLN H2  H2  H 0 1 N N N N N N -65.064 19.915 -31.163 3.134  0.415  0.010  H2  VLN 13 
VLN H3  H3  H 0 1 N N N N N N -65.562 19.206 -32.737 2.095  -0.260 1.288  H3  VLN 14 
VLN H4  H4  H 0 1 N N N N N N -61.182 17.880 -32.166 -1.268 1.047  -1.561 H4  VLN 15 
VLN H5  H5  H 0 1 N N N N N N -62.883 17.545 -34.676 -1.059 -0.090 1.282  H5  VLN 16 
VLN H6  H6  H 0 1 N N N N N N -62.717 15.097 -33.737 -3.231 -0.306 0.111  H6  VLN 17 
VLN H7  H7  H 0 1 N N N N N N -61.409 15.759 -32.699 -2.413 -1.012 -1.303 H7  VLN 18 
VLN H8  H8  H 0 1 N N N N N N -63.453 17.960 -30.881 1.422  -0.330 -1.690 H8  VLN 19 
VLN H9  H9  H 0 1 N N N N N N -64.682 17.305 -33.413 0.388  -1.661 0.515  H9  VLN 20 
VLN H11 H11 H 0 1 N N N N N N -60.571 14.866 -34.740 -2.386 -2.185 1.401  H11 VLN 21 
VLN H12 H12 H 0 1 N N N N N N -61.496 15.875 -35.631 -3.328 -2.710 0.135  H12 VLN 22 
VLN H14 H14 H 0 1 N N N N N N -64.087 20.562 -33.244 0.736  2.762  0.904  H14 VLN 23 
VLN H15 H15 H 0 1 N N N N N N -60.409 19.606 -33.562 -1.413 3.046  -0.199 H15 VLN 24 
VLN H16 H16 H 0 1 N N N N N N -66.915 18.514 -30.972 3.722  -1.839 0.536  H16 VLN 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 
VLN NAH CAE SING N N 1  
VLN OAJ CAC SING N N 2  
VLN CAE CAD SING N N 3  
VLN CAD CAC SING N N 4  
VLN CAD NAG SING N N 5  
VLN OAI CAA SING N N 6  
VLN CAC CAA SING N N 7  
VLN NAG CAF SING N N 8  
VLN CAA CAF SING N N 9  
VLN CAF CAB SING N N 10 
VLN CAB OAK SING N N 11 
VLN CAA H1  SING N N 12 
VLN CAB H2  SING N N 13 
VLN CAB H3  SING N N 14 
VLN CAC H4  SING N N 15 
VLN CAD H5  SING N N 16 
VLN CAE H6  SING N N 17 
VLN CAE H7  SING N N 18 
VLN CAF H8  SING N N 19 
VLN NAG H9  SING N N 20 
VLN NAH H11 SING N N 21 
VLN NAH H12 SING N N 22 
VLN OAI H14 SING N N 23 
VLN OAJ H15 SING N N 24 
VLN OAK H16 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 
VLN InChI            InChI                1.06  "InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(2-9)8-3/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6+/m1/s1" 
VLN InChIKey         InChI                1.06  NJOZFAFEQVQFJI-KAZBKCHUSA-N                                                           
VLN SMILES_CANONICAL CACTVS               3.385 "NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O"                                                  
VLN SMILES           CACTVS               3.385 "NC[CH]1N[CH](CO)[CH](O)[CH]1O"                                                       
VLN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O)N"                                              
VLN SMILES           "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(N1)CO)O)O)N"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           VLN 
_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~{R},4~{S},5~{R})-2-(aminomethyl)-5-(hydroxymethyl)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 
VLN "Create component" 2023-07-28 PDBJ 
VLN "Initial release"  2024-04-10 RCSB 
# 
