data_0AK
# 
_chem_comp.id                                    0AK 
_chem_comp.name                                  "(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H10 Cl N O4" 
_chem_comp.mon_nstd_parent_comp_id               ASP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-11 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        195.601 
_chem_comp.one_letter_code                       D 
_chem_comp.three_letter_code                     0AK 
_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        2DHD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
0AK N    N    N  0 1 N N N Y Y N 33.656 99.569  28.766 2.559  1.632  -0.124 N    0AK 1  
0AK CA   CA   C  0 1 N N S Y N N 32.637 100.367 29.412 2.304  0.260  0.336  CA   0AK 2  
0AK C    C    C  0 1 N N N Y N Y 32.313 99.773  30.755 3.477  -0.616 -0.021 C    0AK 3  
0AK O    O    O  0 1 N N N Y N Y 33.197 99.407  31.488 4.246  -0.273 -0.887 O    0AK 4  
0AK CB   CB   C  0 1 N N N N N N 31.389 100.436 28.489 1.041  -0.278 -0.340 CB   0AK 5  
0AK CG   CG   C  0 1 N N N N N N 30.350 101.509 28.696 -0.151 0.523  0.114  CG   0AK 6  
0AK OD1  OD1  O  0 1 N N N N N N 29.412 101.139 29.498 -0.007 1.432  0.897  OD1  0AK 7  
0AK OD2  OD2  O  0 1 N N N N N N 30.338 102.565 28.091 -1.375 0.228  -0.352 OD2  0AK 8  
0AK C1   C1   C  0 1 N N N N N N 29.908 103.649 28.480 -2.477 1.042  0.128  C1   0AK 9  
0AK C2   C2   C  0 1 N N N N N N 29.705 104.046 29.918 -3.782 0.559  -0.509 C2   0AK 10 
0AK CL   CL   CL 0 0 N N N N N N 29.744 105.702 30.130 -4.144 -1.115 0.056  CL   0AK 11 
0AK OXT  OXT  O  0 1 N Y N Y N Y 31.035 99.624  31.070 3.668  -1.778 0.624  OXT  0AK 12 
0AK H    HN1  H  0 1 N N N Y Y N 33.386 99.385  27.821 3.351  2.033  0.355  HN1  0AK 13 
0AK H2   HN2  H  0 1 N Y N Y Y N 34.524 100.066 28.774 2.691  1.659  -1.125 HN2  0AK 14 
0AK HA   HA   H  0 1 N N N Y N N 32.995 101.394 29.580 2.166  0.260  1.417  HA   0AK 15 
0AK HBC1 HBC1 H  0 0 N N N N N N 31.774 100.578 27.468 1.145  -0.195 -1.421 HBC1 0AK 16 
0AK HBC2 HBC2 H  0 0 N N N N N N 30.848 99.506  28.718 0.901  -1.324 -0.067 HBC2 0AK 17 
0AK HXT  HXT  H  0 1 N Y N Y N Y 30.965 99.205  31.920 4.434  -2.306 0.361  HXT  0AK 18 
0AK H1C1 H1C1 H  0 0 N N N N N N 30.628 104.384 28.092 -2.548 0.955  1.212  H1C1 0AK 19 
0AK H1C2 H1C2 H  0 0 N N N N N N 28.865 103.588 28.137 -2.305 2.083  -0.142 H1C2 0AK 20 
0AK H2C1 H2C1 H  0 0 N N N N N N 28.724 103.674 30.248 -4.596 1.224  -0.219 H2C1 0AK 21 
0AK H2C2 H2C2 H  0 0 N N N N N N 30.525 103.610 30.508 -3.680 0.563  -1.594 H2C2 0AK 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 
0AK N   CA   SING N N 1  
0AK N   H    SING N N 2  
0AK N   H2   SING N N 3  
0AK CA  C    SING N N 4  
0AK CA  CB   SING N N 5  
0AK CA  HA   SING N N 6  
0AK C   O    DOUB N N 7  
0AK C   OXT  SING N N 8  
0AK CB  CG   SING N N 9  
0AK CB  HBC1 SING N N 10 
0AK CB  HBC2 SING N N 11 
0AK CG  OD1  DOUB N N 12 
0AK CG  OD2  SING N N 13 
0AK OD2 C1   SING N N 14 
0AK C1  C2   SING N N 15 
0AK C1  H1C1 SING N N 16 
0AK C1  H1C2 SING N N 17 
0AK C2  CL   SING N N 18 
0AK C2  H2C1 SING N N 19 
0AK C2  H2C2 SING N N 20 
0AK OXT HXT  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 
0AK SMILES           ACDLabs              10.04 "O=C(OCCCl)CC(N)C(=O)O"                                                           
0AK SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(=O)OCCCl)C(O)=O"                                                      
0AK SMILES           CACTVS               3.341 "N[CH](CC(=O)OCCCl)C(O)=O"                                                        
0AK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCl)OC(=O)C[C@@H](C(=O)O)N"                                                    
0AK SMILES           "OpenEye OEToolkits" 1.5.0 "C(CCl)OC(=O)CC(C(=O)O)N"                                                         
0AK InChI            InChI                1.03  "InChI=1S/C6H10ClNO4/c7-1-2-12-5(9)3-4(8)6(10)11/h4H,1-3,8H2,(H,10,11)/t4-/m0/s1" 
0AK InChIKey         InChI                1.03  TZDZYSQZECUBEP-BYPYZUCNSA-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 
0AK "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid (non-preferred name)" 
0AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(2-chloroethoxy)-4-oxo-butanoic 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 
0AK "Create component"  2007-11-11 RCSB 
0AK "Modify descriptor" 2011-06-04 RCSB 
0AK "Modify backbone"   2023-11-03 PDBE 
0AK "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            0AK 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
