data_192
# 
_chem_comp.id                                    192 
_chem_comp.name                                  "1-AMINOCYCLOBUTANECARBOXLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 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                     2004-11-23 
_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                        115.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     192 
_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        1Y1Z 
_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 
192 N    N    N 0 1 N N N 21.177 31.264 7.648 1.704  0.405  -0.320 N    192 1  
192 O    O    O 0 1 N N N 22.930 34.099 8.929 -1.430 0.105  1.369  O    192 2  
192 CA   CA   C 0 1 N N N 21.389 32.699 7.852 0.274  0.073  -0.255 CA   192 3  
192 C    C    C 0 1 N N N 22.644 32.852 8.697 -0.245 0.001  1.156  C    192 4  
192 CB1  CB1  C 0 1 N N N 21.426 33.487 6.513 -0.598 0.925  -1.191 CB1  192 5  
192 CG   CG   C 0 1 N N N 20.060 34.047 6.809 -0.345 -0.140 -2.270 CG   192 6  
192 CB2  CB2  C 0 1 N N N 20.143 33.541 8.256 -0.116 -1.136 -1.121 CB2  192 7  
192 OXT  OXT  O 0 1 N N N 23.263 31.925 9.101 0.606  -0.178 2.177  OXT  192 8  
192 H    H    H 0 1 N N N 21.138 30.738 8.521 2.174  -0.208 0.327  H    192 9  
192 HN2  HN2  H 0 1 N N N 20.335 31.161 7.081 2.020  0.149  -1.244 HN2  192 10 
192 HB11 1HB1 H 0 0 N N N 21.614 32.950 5.554 -1.640 0.990  -0.877 HB11 192 11 
192 HB12 2HB1 H 0 0 N N N 22.276 34.175 6.293 -0.165 1.897  -1.428 HB12 192 12 
192 HG1  1HG  H 0 1 N N N 19.194 33.755 6.171 -1.223 -0.366 -2.875 HG1  192 13 
192 HG2  2HG  H 0 1 N N N 19.851 35.124 6.612 0.546  0.047  -2.869 HG2  192 14 
192 HB21 1HB2 H 0 0 N N N 20.196 34.260 9.106 0.706  -1.828 -1.300 HB21 192 15 
192 HB22 2HB2 H 0 0 N N N 19.263 33.056 8.739 -1.026 -1.635 -0.788 HB22 192 16 
192 HXT  HXT  H 0 1 N N N 23.054 31.014 8.932 0.272  -0.224 3.083  HXT  192 17 
# 
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 
192 N   CA   SING N N 1  
192 N   H    SING N N 2  
192 N   HN2  SING N N 3  
192 O   C    DOUB N N 4  
192 CA  C    SING N N 5  
192 CA  CB1  SING N N 6  
192 CA  CB2  SING N N 7  
192 C   OXT  SING N N 8  
192 CB1 CG   SING N N 9  
192 CB1 HB11 SING N N 10 
192 CB1 HB12 SING N N 11 
192 CG  CB2  SING N N 12 
192 CG  HG1  SING N N 13 
192 CG  HG2  SING N N 14 
192 CB2 HB21 SING N N 15 
192 CB2 HB22 SING N N 16 
192 OXT HXT  SING N N 17 
# 
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 
192 SMILES           ACDLabs              10.04 O=C(O)C1(N)CCC1                                           
192 InChI            InChI                1.02b InChI=1/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)/f/h7H 
192 InChIKey         InChI                1.02b FVTVMQPGKVHSEY-QDQILVOLCK                                 
192 SMILES_CANONICAL CACTVS               3.341 NC1(CCC1)C(O)=O                                           
192 SMILES           CACTVS               3.341 NC1(CCC1)C(O)=O                                           
192 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC(C1)(C(=O)O)N                                         
192 SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(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 
192 "SYSTEMATIC NAME" ACDLabs              10.04 "1-aminocyclobutanecarboxylic acid"    
192 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-aminocyclobutane-1-carboxylic acid" 
# 
