data_BG4
# 
_chem_comp.id                                    BG4 
_chem_comp.name                                  "5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 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                     2004-07-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        174.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BG4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TV3 
_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 
BG4 C1  C1  C 0 1 N N N 24.267 90.114 85.429 -0.213 0.770  0.755  C1  BG4 1  
BG4 C2  C2  C 0 1 N N R 25.689 89.562 85.481 -1.522 0.755  1.480  C2  BG4 2  
BG4 C3  C3  C 0 1 N N R 26.557 90.312 86.483 -1.369 1.174  2.945  C3  BG4 3  
BG4 C4  C4  C 0 1 N N N 26.522 89.450 87.755 -2.493 2.186  3.143  C4  BG4 4  
BG4 C5  C5  C 0 1 N N R 26.353 88.003 87.291 -2.607 2.856  1.782  C5  BG4 5  
BG4 C6  C6  C 0 1 N N N 27.871 90.388 85.887 -1.454 0.004  3.914  C6  BG4 6  
BG4 N1  N1  N 0 1 N N N 25.749 88.089 85.896 -2.406 1.745  0.850  N1  BG4 7  
BG4 O1  O1  O 0 1 N N N 23.985 90.985 84.589 0.632  -0.154 1.274  O1  BG4 8  
BG4 N2  N2  N 0 1 N N N 25.439 87.300 88.150 -1.587 3.884  1.595  N2  BG4 9  
BG4 O2  O2  O 0 1 N N N 24.007 87.612 88.181 -1.949 4.542  0.349  O2  BG4 10 
BG4 C7  C7  C 0 1 N N N 25.554 85.870 87.903 -1.700 4.932  2.606  C7  BG4 11 
BG4 O3  O3  O 0 1 N N N ?      ?      ?      0.064  1.508  -0.179 O3  BG4 12 
BG4 H2  H2  H 0 1 N N N 26.065 89.688 84.439 -1.957 -0.244 1.373  H2  BG4 13 
BG4 H3  H3  H 0 1 N N N 26.229 91.348 86.734 -0.405 1.674  3.105  H3  BG4 14 
BG4 H41 1H4 H 0 1 N N N 25.746 89.773 88.487 -3.432 1.674  3.390  H41 BG4 15 
BG4 H42 2H4 H 0 1 N N N 27.407 89.602 88.417 -2.275 2.889  3.955  H42 BG4 16 
BG4 H5  H5  H 0 1 N N N 27.327 87.460 87.307 -3.595 3.304  1.642  H5  BG4 17 
BG4 H61 1H6 H 0 1 N N N 27.873 90.841 84.868 -1.339 0.350  4.945  H61 BG4 18 
BG4 H62 2H6 H 0 1 N N N 28.506 90.937 86.621 -2.421 -0.500 3.825  H62 BG4 19 
BG4 H63 3H6 H 0 1 N N N 28.285 89.396 85.593 -0.665 -0.725 3.706  H63 BG4 20 
BG4 HN1 HN1 H 0 1 N N N 26.246 87.512 85.218 -2.053 2.079  -0.045 HN1 BG4 21 
BG4 HO1 HO1 H 0 1 N N N 23.100 91.329 84.557 1.496  -0.161 0.811  HO1 BG4 22 
BG4 HO2 HO2 H 0 1 N N N 23.403 87.148 88.749 -1.133 4.390  -0.158 HO2 BG4 23 
BG4 H71 1H7 H 0 1 N N N 26.602 85.505 88.011 -1.362 5.887  2.196  H71 BG4 24 
BG4 H72 2H7 H 0 1 N N N 24.845 85.325 88.569 -1.085 4.685  3.476  H72 BG4 25 
BG4 H73 3H7 H 0 1 N N N 25.407 85.613 86.828 -2.739 5.035  2.929  H73 BG4 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 
BG4 C1 C2  SING N N 1  
BG4 C1 O1  SING N N 2  
BG4 C1 O3  DOUB N N 3  
BG4 C2 C3  SING N N 4  
BG4 C2 N1  SING N N 5  
BG4 C2 H2  SING N N 6  
BG4 C3 C4  SING N N 7  
BG4 C3 C6  SING N N 8  
BG4 C3 H3  SING N N 9  
BG4 C4 C5  SING N N 10 
BG4 C4 H41 SING N N 11 
BG4 C4 H42 SING N N 12 
BG4 C5 N1  SING N N 13 
BG4 C5 N2  SING N N 14 
BG4 C5 H5  SING N N 15 
BG4 C6 H61 SING N N 16 
BG4 C6 H62 SING N N 17 
BG4 C6 H63 SING N N 18 
BG4 N1 HN1 SING N N 19 
BG4 O1 HO1 SING N N 20 
BG4 N2 O2  SING N N 21 
BG4 N2 C7  SING N N 22 
BG4 O2 HO2 SING N N 23 
BG4 C7 H71 SING N N 24 
BG4 C7 H72 SING N N 25 
BG4 C7 H73 SING N N 26 
# 
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 
BG4 SMILES           ACDLabs              10.04 O=C(O)C1NC(N(O)C)CC1C                                                                                 
BG4 InChI            InChI                1.02b InChI=1/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1/f/h10H 
BG4 InChIKey         InChI                1.02b PGYJBAGGGAUHGV-LVISZRBODK                                                                             
BG4 SMILES_CANONICAL CACTVS               3.341 C[C@@H]1C[C@H](N[C@H]1C(O)=O)N(C)O                                                                    
BG4 SMILES           CACTVS               3.341 C[CH]1C[CH](N[CH]1C(O)=O)N(C)O                                                                        
BG4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@H](N[C@H]1C(=O)O)[N@](C)O                                                                 
BG4 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(NC1C(=O)O)N(C)O                                                                                 
# 
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 
BG4 "SYSTEMATIC NAME" ACDLabs              10.04 (3R,5R)-5-[hydroxy(methyl)amino]-3-methyl-D-proline                          
BG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,5R)-5-(hydroxy-methyl-amino)-3-methyl-pyrrolidine-2-carboxylic acid" 
# 
