data_XCP
# 
_chem_comp.id                                    XCP 
_chem_comp.name                                  "(1S,2S)-2-aminocyclopentanecarboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 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                     2008-02-05 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        129.157 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     XCP 
_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        3C3H 
_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 
XCP N   N   N 0 1 N N N 11.257 -2.955 -7.436  -1.149 -1.907 0.687  N   XCP 1  
XCP CB  CB  C 0 1 N N S 12.055 -2.006 -8.233  -0.862 -0.785 -0.217 CB  XCP 2  
XCP CG  CG  C 0 1 N N N 12.162 -0.600 -7.637  -2.148 0.011  -0.496 CG  XCP 3  
XCP CD  CD  C 0 1 N N N 13.419 0.010  -8.264  -1.898 1.445  0.014  CD  XCP 4  
XCP CE  CE  C 0 1 N N N 14.318 -1.184 -8.704  -0.357 1.592  -0.005 CE  XCP 5  
XCP CA  CA  C 0 1 N N S 13.549 -2.473 -8.338  0.126  0.193  0.452  CA  XCP 6  
XCP C   C   C 0 1 N N N 13.812 -3.594 -9.349  1.531  -0.064 -0.029 C   XCP 7  
XCP O   O   O 0 1 N N N 13.712 -3.408 -10.526 1.754  -0.985 -0.778 O   XCP 8  
XCP HN  HN  H 0 1 N N N 11.076 -3.776 -7.977  -1.812 -2.545 0.272  HN  XCP 9  
XCP HB  HB  H 0 1 N N N 11.520 -1.980 -9.194  -0.443 -1.158 -1.152 HB  XCP 10 
XCP HG  HG  H 0 1 N N N 12.225 -0.626 -6.539  -2.355 0.025  -1.566 HG  XCP 11 
XCP HGA HGA H 0 1 N N N 11.272 -0.002 -7.881  -2.987 -0.435 0.040  HGA XCP 12 
XCP HD  HD  H 0 1 N N N 13.153 0.632  -9.132  -2.359 2.173  -0.653 HD  XCP 13 
XCP HDA HDA H 0 1 N N N 13.944 0.659  -7.548  -2.282 1.562  1.028  HDA XCP 14 
XCP HE  HE  H 0 1 N N N 14.507 -1.144 -9.787  -0.002 1.812  -1.012 HE  XCP 15 
XCP HEA HEA H 0 1 N N N 15.295 -1.150 -8.200  -0.033 2.361  0.696  HEA XCP 16 
XCP HA  HA  H 0 1 N N N 13.872 -2.930 -7.391  0.071  0.107  1.538  HA  XCP 17 
XCP HNA HNA H 0 1 N Y N 11.763 -3.205 -6.611  -0.301 -2.386 0.949  HNA XCP 18 
XCP OXT OXT O 0 1 N Y N 14.184 -4.891 -8.875  2.534  0.730  0.376  OXT XCP 19 
XCP HXT HXT H 0 1 N Y N 14.311 -5.474 -9.614  3.418  0.526  0.041  HXT XCP 20 
# 
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 
XCP N   HN  SING N N 1  
XCP N   HNA SING N N 2  
XCP CB  N   SING N N 3  
XCP CB  CG  SING N N 4  
XCP CG  HGA SING N N 5  
XCP CD  CG  SING N N 6  
XCP CD  HD  SING N N 7  
XCP CE  CD  SING N N 8  
XCP CE  CA  SING N N 9  
XCP CE  HE  SING N N 10 
XCP CA  CB  SING N N 11 
XCP CA  HA  SING N N 12 
XCP C   CA  SING N N 13 
XCP C   OXT SING N N 14 
XCP O   C   DOUB N N 15 
XCP HB  CB  SING N N 16 
XCP HG  CG  SING N N 17 
XCP HDA CD  SING N N 18 
XCP HEA CE  SING N N 19 
XCP OXT HXT SING N N 20 
# 
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 
XCP SMILES           ACDLabs              10.04 "O=C(O)C1CCCC1N"                                                                 
XCP InChI            InChI                1.02b "InChI=1/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1/f/h8H" 
XCP InChIKey         InChI                1.02b JWYOAMOZLZXDER-JOOMIXNWDW                                                        
XCP SMILES_CANONICAL CACTVS               3.341 "N[C@H]1CCC[C@@H]1C(O)=O"                                                        
XCP SMILES           CACTVS               3.341 "N[CH]1CCC[CH]1C(O)=O"                                                           
XCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H]([C@H](C1)N)C(=O)O"                                                    
XCP SMILES           "OpenEye OEToolkits" 1.5.0 "C1CC(C(C1)N)C(=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 
XCP "SYSTEMATIC NAME" ACDLabs              10.04 "(1S,2S)-2-aminocyclopentanecarboxylic acid"    
XCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2S)-2-aminocyclopentane-1-carboxylic acid" 
# 
