data_X7O
# 
_chem_comp.id                                    X7O 
_chem_comp.name                                  "5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 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                        144.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X7O 
_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 
X7O C1   C1   C 0 1 N N N 24.375 89.776 84.840 -0.315 0.712  0.776  C1   X7O 1  
X7O C2   C2   C 0 1 N N R 25.797 89.376 85.285 -1.575 0.460  1.546  C2   X7O 2  
X7O C3   C3   C 0 1 N N R 26.176 89.452 86.748 -1.498 0.977  2.977  C3   X7O 3  
X7O C4   C4   C 0 1 N N N 27.564 88.867 86.670 -1.857 2.454  2.827  C4   X7O 4  
X7O C5   C5   C 0 1 N N R 27.154 87.701 85.724 -2.708 2.541  1.559  C5   X7O 5  
X7O C6   C6   C 0 1 N N N 26.257 90.827 87.302 -2.482 0.255  3.899  C6   X7O 6  
X7O O1   O1   O 0 1 N N N 24.172 90.664 84.039 -0.223 1.439  -0.201 O1   X7O 7  
X7O N1   N1   N 0 1 N N N 26.023 88.000 84.819 -2.641 1.228  0.897  N1   X7O 8  
X7O N2   N2   N 0 1 N N N 28.327 87.302 84.930 -4.095 2.864  1.873  N2   X7O 9  
X7O O2   O2   O 0 1 N N N ?      ?      ?      0.720  0.018  1.311  O2   X7O 10 
X7O HC2  HC2  H 0 1 N N N 26.446 90.161 84.832 -1.779 -0.614 1.497  HC2  X7O 11 
X7O HC3  HC3  H 0 1 N N N 25.432 88.951 87.411 -0.492 0.874  3.399  HC3  X7O 12 
X7O HC41 1HC4 H 0 0 N N N 28.080 88.611 87.625 -2.347 2.857  3.720  HC41 X7O 13 
X7O HC42 2HC4 H 0 0 N N N 28.397 89.535 86.349 -0.937 3.034  2.677  HC42 X7O 14 
X7O HC5  HC5  H 0 1 N N N 26.795 86.876 86.383 -2.308 3.317  0.898  HC5  X7O 15 
X7O HC61 1HC6 H 0 0 N N N 25.301 91.372 87.123 -2.431 0.666  4.912  HC61 X7O 16 
X7O HC62 2HC6 H 0 0 N N N 26.536 90.883 88.380 -3.506 0.367  3.532  HC62 X7O 17 
X7O HC63 3HC6 H 0 0 N N N 26.952 91.449 86.691 -2.249 -0.813 3.949  HC63 X7O 18 
X7O HN1  HN1  H 0 1 N N N 26.176 87.864 83.820 -2.505 1.319  -0.108 HN1  X7O 19 
X7O HN21 1HN2 H 0 0 N N N 29.131 87.068 85.512 -4.408 3.805  1.737  HN21 X7O 20 
X7O HN22 2HN2 H 0 0 N N N 28.058 86.538 84.310 -4.632 2.204  2.400  HN22 X7O 21 
X7O HO2  HO2  H 0 1 N N N -0.876 0.246  -0.274 1.555  0.168  0.819  HO2  X7O 22 
# 
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 
X7O C1 C2   SING N N 1  
X7O C1 O1   DOUB N N 2  
X7O C1 O2   SING N N 3  
X7O C2 C3   SING N N 4  
X7O C2 N1   SING N N 5  
X7O C2 HC2  SING N N 6  
X7O C3 C4   SING N N 7  
X7O C3 C6   SING N N 8  
X7O C3 HC3  SING N N 9  
X7O C4 C5   SING N N 10 
X7O C4 HC41 SING N N 11 
X7O C4 HC42 SING N N 12 
X7O C5 N1   SING N N 13 
X7O C5 N2   SING N N 14 
X7O C5 HC5  SING N N 15 
X7O C6 HC61 SING N N 16 
X7O C6 HC62 SING N N 17 
X7O C6 HC63 SING N N 18 
X7O N1 HN1  SING N N 19 
X7O N2 HN21 SING N N 20 
X7O N2 HN22 SING N N 21 
X7O O2 HO2  SING N N 22 
# 
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 
X7O SMILES           ACDLabs              10.04 O=C(O)C1NC(N)CC1C                                                                          
X7O InChI            InChI                1.02b InChI=1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1/f/h9H 
X7O InChIKey         InChI                1.02b ZELPFFKOULVLMW-FCEDPYSCDL                                                                  
X7O SMILES_CANONICAL CACTVS               3.341 C[C@@H]1C[C@H](N)N[C@H]1C(O)=O                                                             
X7O SMILES           CACTVS               3.341 C[CH]1C[CH](N)N[CH]1C(O)=O                                                                 
X7O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@@H](N[C@H]1C(=O)O)N                                                            
X7O SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(NC1C(=O)O)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 
X7O "SYSTEMATIC NAME" ACDLabs              10.04 (3R,5R)-5-amino-3-methyl-D-proline                          
X7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,5R)-5-amino-3-methyl-pyrrolidine-2-carboxylic acid" 
# 
