data_BGX
# 
_chem_comp.id                                    BGX 
_chem_comp.name                                  "4-METHYL-PYRROLINE-5-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-03-05 
_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                        127.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BGX 
_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        1L2Q 
_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 
BGX C1   C1   C 0 1 N N N 24.374 89.887 84.989 -1.266 -3.879 1.231  C1   BGX 1  
BGX C2   C2   C 0 1 N N R 25.739 89.254 85.119 -1.880 -2.713 0.527  C2   BGX 2  
BGX C3   C3   C 0 1 N N R 26.762 90.192 85.764 -2.511 -1.694 1.523  C3   BGX 3  
BGX C4   C4   C 0 1 N N N 27.317 89.452 86.984 -1.680 -0.445 1.310  C4   BGX 4  
BGX C5   C5   C 0 1 N N N 26.916 88.000 86.813 -0.749 -0.676 0.380  C5   BGX 5  
BGX C6   C6   C 0 1 N N N 27.762 90.406 84.788 -3.983 -1.441 1.219  C6   BGX 6  
BGX O1   O1   O 0 1 N N N 24.111 90.664 84.066 -0.071 -4.137 1.251  O1   BGX 7  
BGX N1   N1   N 0 1 N N N 25.711 87.994 85.976 -0.819 -1.947 -0.095 N1   BGX 8  
BGX O2   O2   O 0 1 N N N ?      ?      ?      -2.217 -4.622 1.847  O2   BGX 9  
BGX HC2  HC2  H 0 1 N N N 26.035 89.014 84.071 -2.590 -3.079 -0.221 HC2  BGX 10 
BGX HC3  HC3  H 0 1 N N N 26.345 91.173 86.091 -2.411 -2.028 2.562  HC3  BGX 11 
BGX HC4  HC4  H 0 1 N N N 27.893 89.881 87.822 -1.819 0.487  1.837  HC4  BGX 12 
BGX HC5  HC5  H 0 1 N N N 27.413 87.106 87.225 -0.000 0.000  -0.000 HC5  BGX 13 
BGX HC61 1HC6 H 0 0 N N N 27.363 90.782 83.817 -4.514 -1.130 2.124  HC61 BGX 14 
BGX HC62 2HC6 H 0 0 N N N 28.507 91.089 85.258 -4.091 -0.653 0.468  HC62 BGX 15 
BGX HC63 3HC6 H 0 0 N N N 28.209 89.463 84.394 -4.458 -2.349 0.836  HC63 BGX 16 
BGX HN1  HN1  H 0 1 N N N 25.615 87.141 85.425 -0.196 -2.295 -0.811 HN1  BGX 17 
BGX HO2  HO2  H 0 1 N N N -0.859 0.398  -0.082 -1.833 -5.395 2.314  HO2  BGX 18 
# 
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 
BGX C1 C2   SING N N 1  
BGX C1 O1   DOUB N N 2  
BGX C1 O2   SING N N 3  
BGX C2 C3   SING N N 4  
BGX C2 N1   SING N N 5  
BGX C2 HC2  SING N N 6  
BGX C3 C4   SING N N 7  
BGX C3 C6   SING N N 8  
BGX C3 HC3  SING N N 9  
BGX C4 C5   DOUB N N 10 
BGX C4 HC4  SING N N 11 
BGX C5 N1   SING N N 12 
BGX C5 HC5  SING N N 13 
BGX C6 HC61 SING N N 14 
BGX C6 HC62 SING N N 15 
BGX C6 HC63 SING N N 16 
BGX N1 HN1  SING N N 17 
BGX O2 HO2  SING N N 18 
# 
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 
BGX SMILES           ACDLabs              10.04 O=C(O)C1NC=CC1C                                                             
BGX InChI            InChI                1.02b InChI=1/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1/f/h8H 
BGX InChIKey         InChI                1.02b ZVJPMCWYCLEWPG-FVIFFNQFDQ                                                   
BGX SMILES_CANONICAL CACTVS               3.341 C[C@@H]1C=CN[C@H]1C(O)=O                                                    
BGX SMILES           CACTVS               3.341 C[CH]1C=CN[CH]1C(O)=O                                                       
BGX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C=CN[C@H]1C(=O)O                                                    
BGX SMILES           "OpenEye OEToolkits" 1.5.0 CC1C=CNC1C(=O)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 
BGX "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid" 
BGX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid" 
# 
