data_2PI
# 
_chem_comp.id                                    2PI 
_chem_comp.name                                  "2-AMINO-PENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-09 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      NVA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        117.146 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     2PI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1C9Y 
_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 
2PI N   N   N 0 1 N N N 5.194  4.742 -23.325 -1.741 0.351  -0.140 N   2PI 1  
2PI CA  CA  C 0 1 N N S 4.138  4.559 -22.342 -0.286 0.521  -0.257 CA  2PI 2  
2PI C   C   C 0 1 N N N 4.713  3.913 -21.075 0.179  -0.035 -1.577 C   2PI 3  
2PI O   O   O 0 1 N N N 4.352  4.331 -19.973 -0.413 -0.955 -2.088 O   2PI 4  
2PI OXT OXT O 0 1 N Y N 5.547  3.026 -21.204 1.254  0.490  -2.185 OXT 2PI 5  
2PI CB  CB  C 0 1 N N N 3.053  3.682 -22.955 0.406  -0.225 0.884  CB  2PI 6  
2PI CG  CG  C 0 1 N N N 1.856  3.549 -22.024 -0.067 0.339  2.225  CG  2PI 7  
2PI CD  CD  C 0 1 N N N 0.832  2.557 -22.574 0.626  -0.406 3.366  CD  2PI 8  
2PI H   H   H 0 1 N N N 4.811  5.171 -24.167 -1.993 0.640  0.793  H   2PI 9  
2PI HN2 HN2 H 0 1 N N N 5.684  3.870 -23.527 -1.923 -0.639 -0.196 HN2 2PI 10 
2PI HA  HA  H 0 1 N N N 3.698  5.543 -22.056 -0.038 1.581  -0.201 HA  2PI 11 
2PI HXT HXT H 0 1 N Y N 5.903  2.625 -20.419 1.553  0.133  -3.033 HXT 2PI 12 
2PI HB1 1HB H 0 1 N N N 2.748  4.051 -23.961 1.485  -0.099 0.798  HB1 2PI 13 
2PI HB2 2HB H 0 1 N N N 3.452  2.684 -23.252 0.158  -1.285 0.829  HB2 2PI 14 
2PI HG1 1HG H 0 1 N N N 2.170  3.280 -20.988 -1.146 0.214  2.311  HG1 2PI 15 
2PI HG2 2HG H 0 1 N N N 1.391  4.540 -21.810 0.180  1.399  2.280  HG2 2PI 16 
2PI HD1 1HD H 0 1 N N N -0.044 2.459 -21.892 0.288  -0.004 4.321  HD1 2PI 17 
2PI HD2 2HD H 0 1 N N N 0.517  2.825 -23.609 0.378  -1.466 3.311  HD2 2PI 18 
2PI HD3 3HD H 0 1 N N N 1.296  1.566 -22.787 1.705  -0.281 3.280  HD3 2PI 19 
# 
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 
2PI N   CA  SING N N 1  
2PI N   H   SING N N 2  
2PI N   HN2 SING N N 3  
2PI CA  C   SING N N 4  
2PI CA  CB  SING N N 5  
2PI CA  HA  SING N N 6  
2PI C   O   DOUB N N 7  
2PI C   OXT SING N N 8  
2PI OXT HXT SING N N 9  
2PI CB  CG  SING N N 10 
2PI CB  HB1 SING N N 11 
2PI CB  HB2 SING N N 12 
2PI CG  CD  SING N N 13 
2PI CG  HG1 SING N N 14 
2PI CG  HG2 SING N N 15 
2PI CD  HD1 SING N N 16 
2PI CD  HD2 SING N N 17 
2PI CD  HD3 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 
2PI SMILES           ACDLabs              10.04 "O=C(O)C(N)CCC"                                                             
2PI InChI            InChI                1.02b "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" 
2PI InChIKey         InChI                1.02b SNDPXSYFESPGGJ-XWEZEGGSDX                                                   
2PI SMILES_CANONICAL CACTVS               3.341 "CCC[C@H](N)C(O)=O"                                                         
2PI SMILES           CACTVS               3.341 "CCC[CH](N)C(O)=O"                                                          
2PI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC[C@@H](C(=O)O)N"                                                        
2PI SMILES           "OpenEye OEToolkits" 1.5.0 "CCCC(C(=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 
2PI "SYSTEMATIC NAME" ACDLabs              10.04 L-norvaline                  
2PI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopentanoic acid" 
# 
