data_A33
# 
_chem_comp.id                                    A33 
_chem_comp.name                                  "2-(carboxymethyl)-D-aspartic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-25 
_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                        191.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A33 
_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        3B3X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A33 C1  C1  C 0 1 N N N -5.561 -6.608 18.030 2.450  0.485  -0.030 C1  A33 1  
A33 C2  C2  C 0 1 N N N -4.123 -6.282 18.472 1.195  1.118  -0.572 C2  A33 2  
A33 C3  C3  C 0 1 N N N -3.355 -5.251 17.603 -0.028 0.388  -0.013 C3  A33 3  
A33 C4  C4  C 0 1 N N N -3.988 -3.857 17.564 -1.302 1.031  -0.564 C4  A33 4  
A33 C5  C5  C 0 1 N N N -3.128 -2.702 18.123 -2.506 0.394  0.081  C5  A33 5  
A33 O92 O92 O 0 1 N N N -3.323 -5.380 15.181 -0.570 -1.430 -1.410 O92 A33 6  
A33 C9  C9  C 0 1 N N N -3.257 -5.960 16.288 0.021  -1.061 -0.423 C9  A33 7  
A33 O91 O91 O 0 1 N N N -3.114 -7.183 16.410 0.722  -1.942 0.308  O91 A33 8  
A33 O12 O12 O 0 1 N N N -5.798 -6.946 16.827 2.375  -0.457 0.723  O12 A33 9  
A33 O11 O11 O 0 1 N N N -6.498 -6.537 18.885 3.652  0.964  -0.387 O11 A33 10 
A33 NZ  NZ  N 0 1 N N N -1.986 -5.040 18.041 -0.026 0.483  1.453  NZ  A33 11 
A33 O51 O51 O 0 1 N N N -2.875 -2.657 19.348 -3.740 0.802  -0.252 O51 A33 12 
A33 O52 O52 O 0 1 N N N -2.708 -1.775 17.386 -2.359 -0.485 0.897  O52 A33 13 
A33 H21 H21 H 0 1 N N N -3.552 -7.222 18.445 1.160  2.167  -0.276 H21 A33 14 
A33 H22 H22 H 0 1 N N N -4.214 -5.823 19.468 1.194  1.048  -1.660 H22 A33 15 
A33 H41 H41 H 0 1 N N N -4.203 -3.625 16.510 -1.294 2.099  -0.344 H41 A33 16 
A33 H42 H42 H 0 1 N N N -4.873 -3.913 18.215 -1.346 0.883  -1.643 H42 A33 17 
A33 HZ1 HZ1 H 0 1 N N N -1.384 -4.992 17.244 0.774  0.008  1.845  HZ1 A33 18 
A33 HZ2 HZ2 H 0 1 N N N -1.929 -4.184 18.554 -0.058 1.445  1.753  HZ2 A33 19 
A33 H91 H91 H 0 1 N N N -3.066 -7.584 15.550 0.724  -2.861 0.005  H91 A33 20 
A33 H11 H11 H 0 1 N N N -7.322 -6.767 18.472 4.429  0.525  -0.013 H11 A33 21 
A33 H51 H51 H 0 1 N N N -2.371 -1.875 19.539 -4.481 0.363  0.188  H51 A33 22 
# 
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 
A33 O92 C9  DOUB N N 1  
A33 C9  O91 SING N N 2  
A33 C9  C3  SING N N 3  
A33 O12 C1  DOUB N N 4  
A33 O52 C5  DOUB N N 5  
A33 C4  C3  SING N N 6  
A33 C4  C5  SING N N 7  
A33 C3  NZ  SING N N 8  
A33 C3  C2  SING N N 9  
A33 C1  C2  SING N N 10 
A33 C1  O11 SING N N 11 
A33 C5  O51 SING N N 12 
A33 C2  H21 SING N N 13 
A33 C2  H22 SING N N 14 
A33 C4  H41 SING N N 15 
A33 C4  H42 SING N N 16 
A33 NZ  HZ1 SING N N 17 
A33 NZ  HZ2 SING N N 18 
A33 O91 H91 SING N N 19 
A33 O11 H11 SING N N 20 
A33 O51 H51 SING N N 21 
# 
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 
A33 SMILES           ACDLabs              10.04 O=C(O)CC(N)(C(=O)O)CC(=O)O                                                                    
A33 InChI            InChI                1.02b InChI=1/C6H9NO6/c7-6(5(12)13,1-3(8)9)2-4(10)11/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H 
A33 InChIKey         InChI                1.02b ZJBWCVAEGNLETQ-SOMQBULBCH                                                                     
A33 SMILES_CANONICAL CACTVS               3.341 NC(CC(O)=O)(CC(O)=O)C(O)=O                                                                    
A33 SMILES           CACTVS               3.341 NC(CC(O)=O)(CC(O)=O)C(O)=O                                                                    
A33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)N                                                                  
A33 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)C(CC(=O)O)(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 
A33 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(carboxymethyl)-D-aspartic acid"       
A33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminopropane-1,2,3-tricarboxylic acid" 
# 
