data_AC5
# 
_chem_comp.id                                    AC5 
_chem_comp.name                                  "1-AMINOCYCLOPENTANECARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CYCLO-LEUCINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-22 
_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                        129.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AC5 
_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        1Y1M 
_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 
AC5 N    N    N 0 1 N N N 1.589 -4.368 0.486 1.476  0.965  0.057  N    AC5 1  
AC5 O    O    O 0 1 N N N 0.599 -6.692 1.181 -1.452 -0.219 1.607  O    AC5 2  
AC5 CA   CA   C 0 1 N N N 1.901 -4.788 1.881 0.237  0.176  0.014  CA   AC5 3  
AC5 C    C    C 0 1 N N N 1.398 -6.242 2.074 -0.268 -0.083 1.410  C    AC5 4  
AC5 CB1  CB1  C 0 1 N N N 3.403 -4.630 2.175 -0.835 0.901  -0.823 CB1  AC5 5  
AC5 CB2  CB2  C 0 1 N N N 1.195 -3.866 2.893 0.470  -1.157 -0.737 CB2  AC5 6  
AC5 OXT  OXT  O 0 1 N N N 1.754 -6.911 3.048 0.596  -0.162 2.434  OXT  AC5 7  
AC5 CG1  CG1  C 0 1 N N N 3.514 -3.517 3.185 -0.746 0.323  -2.246 CG1  AC5 8  
AC5 CG2  CG2  C 0 1 N N N 2.202 -2.767 3.155 0.378  -0.731 -2.223 CG2  AC5 9  
AC5 H    H    H 0 1 N N N 0.602 -4.476 0.254 2.134  0.443  0.615  H    AC5 10 
AC5 HN2  HN2  H 0 1 N N N 1.920 -3.411 0.359 1.842  0.982  -0.883 HN2  AC5 11 
AC5 HB11 1HB1 H 0 0 N N N 4.020 -4.464 1.261 -1.824 0.713  -0.405 HB11 AC5 12 
AC5 HB12 2HB1 H 0 0 N N N 3.895 -5.576 2.500 -0.635 1.972  -0.841 HB12 AC5 13 
AC5 HB21 1HB2 H 0 0 N N N 0.835 -4.385 3.812 1.457  -1.560 -0.511 HB21 AC5 14 
AC5 HB22 2HB2 H 0 0 N N N 0.195 -3.501 2.560 -0.308 -1.879 -0.493 HB22 AC5 15 
AC5 HXT  HXT  H 0 1 N N N 2.347 -6.577 3.711 0.271  -0.328 3.329  HXT  AC5 16 
AC5 HG11 1HG1 H 0 0 N N N 4.400 -2.860 3.019 -1.692 -0.144 -2.519 HG11 AC5 17 
AC5 HG12 2HG1 H 0 0 N N N 3.793 -3.874 4.204 -0.502 1.114  -2.955 HG12 AC5 18 
AC5 HG21 1HG2 H 0 0 N N N 1.996 -2.151 4.061 0.114  -1.584 -2.849 HG21 AC5 19 
AC5 HG22 2HG2 H 0 0 N N N 2.166 -1.918 2.433 1.320  -0.292 -2.554 HG22 AC5 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 
AC5 N   CA   SING N N 1  
AC5 N   H    SING N N 2  
AC5 N   HN2  SING N N 3  
AC5 O   C    DOUB N N 4  
AC5 CA  C    SING N N 5  
AC5 CA  CB1  SING N N 6  
AC5 CA  CB2  SING N N 7  
AC5 C   OXT  SING N N 8  
AC5 CB1 CG1  SING N N 9  
AC5 CB1 HB11 SING N N 10 
AC5 CB1 HB12 SING N N 11 
AC5 CB2 CG2  SING N N 12 
AC5 CB2 HB21 SING N N 13 
AC5 CB2 HB22 SING N N 14 
AC5 OXT HXT  SING N N 15 
AC5 CG1 CG2  SING N N 16 
AC5 CG1 HG11 SING N N 17 
AC5 CG1 HG12 SING N N 18 
AC5 CG2 HG21 SING N N 19 
AC5 CG2 HG22 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 
AC5 SMILES           ACDLabs              10.04 O=C(O)C1(N)CCCC1                                             
AC5 InChI            InChI                1.02b InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H 
AC5 InChIKey         InChI                1.02b NILQLFBWTXNUOE-FZOZFQFYCS                                    
AC5 SMILES_CANONICAL CACTVS               3.341 NC1(CCCC1)C(O)=O                                             
AC5 SMILES           CACTVS               3.341 NC1(CCCC1)C(O)=O                                             
AC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(C1)(C(=O)O)N                                           
AC5 SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(C1)(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 
AC5 "SYSTEMATIC NAME" ACDLabs              10.04 "1-aminocyclopentanecarboxylic acid"    
AC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-aminocyclopentane-1-carboxylic acid" 
# 
