data_C22
# 
_chem_comp.id                                    C22 
_chem_comp.name                                  3-chloro-L-alanine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H6 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-25 
_chem_comp.pdbx_modified_date                    2012-07-17 
_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                        123.538 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     C22 
_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        3R0W 
_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 
C22 C   C   C  0 1 N N N 11.269 5.222 -1.266 -1.647 -0.097 -0.029 C   C22 1  
C22 N   N   N  0 1 N N N 12.995 5.950 0.279  0.044  1.609  -0.398 N   C22 2  
C22 O   O   O  0 1 N N N 11.346 4.488 -2.236 -2.253 0.732  0.608  O   C22 3  
C22 CL  CL  CL 0 0 N N N 9.614  3.905 0.799  2.433  -0.245 0.024  CL  C22 4  
C22 CA  CA  C  0 1 N N R 12.038 4.893 -0.022 -0.221 0.164  -0.442 CA  C22 5  
C22 CB  CB  C  0 1 N N N 11.104 4.823 1.186  0.727  -0.558 0.517  CB  C22 6  
C22 OXT OXT O  0 1 N Y N 10.539 6.339 -1.223 -2.242 -1.253 -0.365 OXT C22 7  
C22 HN  HN  H  0 1 N Y N 13.500 5.717 1.110  -0.096 1.974  0.533  HN  C22 8  
C22 HNA HNA H  0 1 N N N 13.635 6.047 -0.483 0.974  1.816  -0.731 HNA C22 9  
C22 HA  HA  H  0 1 N N N 12.539 3.930 -0.201 -0.063 -0.203 -1.455 HA  C22 10 
C22 HB  HB  H  0 1 N N N 10.826 5.845 1.482  0.530  -1.630 0.484  HB  C22 11 
C22 HBA HBA H  0 1 N N N 11.628 4.321 2.013  0.569  -0.190 1.531  HBA C22 12 
C22 HXT HXT H  0 1 N Y N 10.100 6.463 -2.056 -3.157 -1.375 -0.079 HXT C22 13 
# 
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 
C22 O   C   DOUB N N 1  
C22 C   OXT SING N N 2  
C22 C   CA  SING N N 3  
C22 CA  N   SING N N 4  
C22 N   HN  SING N N 5  
C22 N   HNA SING N N 6  
C22 CL  CB  SING N N 7  
C22 CA  CB  SING N N 8  
C22 CA  HA  SING N N 9  
C22 CB  HB  SING N N 10 
C22 CB  HBA SING N N 11 
C22 OXT HXT SING N N 12 
# 
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 
C22 SMILES           ACDLabs              12.01 "ClCC(N)C(=O)O"                                                 
C22 SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CCl)C(O)=O"                                            
C22 SMILES           CACTVS               3.370 "N[CH](CCl)C(O)=O"                                              
C22 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H](C(=O)O)N)Cl"                                          
C22 SMILES           "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)N)Cl"                                               
C22 InChI            InChI                1.03  "InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1" 
C22 InChIKey         InChI                1.03  ASBJGPTTYPEMLP-REOHCLBHSA-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 
C22 "SYSTEMATIC NAME" ACDLabs              12.01 3-chloro-L-alanine                         
C22 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-azanyl-3-chloranyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
C22 "Create component"       2011-04-25 RCSB 
C22 "Modify one letter code" 2011-04-26 RCSB 
C22 "Modify descriptor"      2011-06-04 RCSB 
# 
