data_C2N
# 
_chem_comp.id                                    C2N 
_chem_comp.name                                  B-CHLORO-D-ALANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-CHLOROALANINATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-30 
_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                        123.538 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C2N 
_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        1TZM 
_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 
C2N CL  CL  CL 0  0 N N N 10.829 33.538 113.136 2.415  0.194  0.014  CL  C2N 1  
C2N CB  CB  C  0  1 N N N 11.176 33.716 111.399 0.722  0.623  0.460  CB  C2N 2  
C2N CA  CA  C  0  1 N N S 10.289 32.784 110.568 -0.252 -0.157 -0.425 CA  C2N 3  
C2N C   C   C  0  1 N N N 10.737 31.332 110.760 -1.667 0.203  -0.053 C   C2N 4  
C2N O1  O1  O  -1 1 N N N 10.021 30.612 111.489 -2.103 1.312  -0.313 O1  C2N 5  
C2N O   O   O  0  1 N N N 11.779 30.975 110.172 -2.377 -0.616 0.508  O   C2N 6  
C2N N   N   N  1  1 N N N 10.420 33.128 109.146 -0.045 -1.598 -0.230 N   C2N 7  
C2N HB1 1HB H  0  1 N N N 12.258 33.562 111.177 0.568  1.693  0.315  HB1 C2N 8  
C2N HB2 2HB H  0  1 N N N 11.085 34.777 111.067 0.546  0.370  1.505  HB2 C2N 9  
C2N HA  HA  H  0  1 N N N 9.231  32.900 110.899 -0.076 0.097  -1.471 HA  C2N 10 
C2N HN1 1HN H  0  1 N N N 11.391 33.117 108.834 -0.687 -2.112 -0.814 HN1 C2N 11 
C2N HN2 2HN H  0  1 N N N 9.829  32.507 108.593 -0.208 -1.833 0.738  HN2 C2N 12 
C2N HN3 3HN H  0  1 N N N 10.221 34.112 108.967 0.903  -1.838 -0.479 HN3 C2N 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 
C2N CL CB  SING N N 1  
C2N CB CA  SING N N 2  
C2N CB HB1 SING N N 3  
C2N CB HB2 SING N N 4  
C2N CA C   SING N N 5  
C2N CA N   SING N N 6  
C2N CA HA  SING N N 7  
C2N C  O1  SING N N 8  
C2N C  O   DOUB N N 9  
C2N N  HN1 SING N N 10 
C2N N  HN2 SING N N 11 
C2N N  HN3 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 
C2N SMILES           ACDLabs              10.04 [O-]C(=O)C([NH3+])CCl                                              
C2N InChI            InChI                1.02b InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1/f/h5H 
C2N InChIKey         InChI                1.02b ASBJGPTTYPEMLP-FIXCMCSDDH                                          
C2N SMILES_CANONICAL CACTVS               3.341 [NH3+][C@H](CCl)C([O-])=O                                          
C2N SMILES           CACTVS               3.341 [NH3+][CH](CCl)C([O-])=O                                           
C2N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H](C(=O)[O-])[NH3+])Cl                                        
C2N SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(=O)[O-])[NH3+])Cl                                            
# 
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 
C2N "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-ammonio-3-chloropropanoate    
C2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-azaniumyl-3-chloro-propanoate 
# 
