data_QZA
# 
_chem_comp.id                                    QZA 
_chem_comp.name                                  "(2R,3S)-3-amino-1-chlorobutan-2-ol" 
_chem_comp.type                                  "L-peptide COOH carboxy terminus" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H10 Cl N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3S)-3-amino-1-chlorobutan-2-one, bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-01-16 
_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                        123.581 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QZA 
_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        6VJ8 
_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 
QZA N   N   N  0 1 N N N Y Y N -14.859 -6.916 -11.110 1.885  1.204  0.651  N   QZA 1  
QZA CA  CA  C  0 1 N N S Y N N -15.152 -7.787 -12.236 1.591  0.331  -0.493 CA  QZA 2  
QZA CB  CB  C  0 1 N N N N N N -16.770 -8.096 -12.176 2.668  -0.751 -0.599 CB  QZA 3  
QZA C   C   C  0 1 N N R Y N Y -14.547 -6.977 -13.444 0.224  -0.327 -0.295 C   QZA 4  
QZA O   O   O  0 1 N N N Y N Y -15.452 -5.924 -13.837 0.239  -1.103 0.905  O   QZA 5  
QZA C1  C1  C  0 1 N N N N N N -13.263 -6.705 -13.201 -0.853 0.755  -0.190 C1  QZA 6  
QZA CL  CL  CL 0 0 N N N N N N -12.211 -8.015 -12.884 -2.478 -0.021 -0.103 CL  QZA 7  
QZA H   H1  H  0 1 N N N Y Y N -15.202 -7.332 -10.268 1.837  0.692  1.519  H1  QZA 8  
QZA H2  H2  H  0 1 N Y N Y Y N -13.870 -6.786 -11.038 2.783  1.651  0.543  H2  QZA 9  
QZA HA  H4  H  0 1 N N N Y N N -14.616 -8.743 -12.139 1.580  0.923  -1.409 H4  QZA 10 
QZA H5  H5  H  0 1 N N N N N N -17.001 -8.668 -11.266 2.450  -1.399 -1.447 H5  QZA 11 
QZA H6  H6  H  0 1 N N N N N N -17.324 -7.146 -12.162 3.641  -0.282 -0.740 H6  QZA 12 
QZA H7  H7  H  0 1 N N N N N N -17.065 -8.680 -13.061 2.679  -1.343 0.317  H7  QZA 13 
QZA H8  H8  H  0 1 N N N Y N Y -14.561 -7.695 -14.277 0.006  -0.975 -1.144 H8  QZA 14 
QZA H9  H9  H  0 1 N N N Y N Y -16.320 -6.285 -13.970 0.427  -0.590 1.703  H9  QZA 15 
QZA H10 H10 H  0 1 N N N N N N -12.869 -6.174 -14.080 -0.685 1.348  0.710  H10 QZA 16 
QZA H11 H11 H  0 1 N N N N N N -13.230 -6.039 -12.326 -0.805 1.401  -1.066 H11 QZA 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 
QZA O  C   SING N N 1  
QZA C  C1  SING N N 2  
QZA C  CA  SING N N 3  
QZA C1 CL  SING N N 4  
QZA CA CB  SING N N 5  
QZA CA N   SING N N 6  
QZA N  H   SING N N 7  
QZA N  H2  SING N N 8  
QZA CA HA  SING N N 9  
QZA CB H5  SING N N 10 
QZA CB H6  SING N N 11 
QZA CB H7  SING N N 12 
QZA C  H8  SING N N 13 
QZA O  H9  SING N N 14 
QZA C1 H10 SING N N 15 
QZA C1 H11 SING N N 16 
# 
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 
QZA SMILES           ACDLabs              12.01 "NC(C)C(CCl)O"                                                     
QZA InChI            InChI                1.03  "InChI=1S/C4H10ClNO/c1-3(6)4(7)2-5/h3-4,7H,2,6H2,1H3/t3-,4-/m0/s1" 
QZA InChIKey         InChI                1.03  FOPDWNYRGFVVRV-IMJSIDKUSA-N                                        
QZA SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)[C@@H](O)CCl"                                            
QZA SMILES           CACTVS               3.385 "C[CH](N)[CH](O)CCl"                                               
QZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@H](CCl)O)N"                                            
QZA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(CCl)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 
QZA "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3S)-3-amino-1-chlorobutan-2-ol"            
QZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S})-3-azanyl-1-chloranyl-butan-2-ol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      QZA 
_pdbx_chem_comp_synonyms.name         "(3S)-3-amino-1-chlorobutan-2-one, bound form" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QZA "Create component" 2020-01-16 RCSB 
QZA "Modify synonyms"  2020-06-05 PDBE 
QZA "Initial release"  2020-09-16 RCSB 
QZA "Modify backbone"  2023-11-03 PDBE 
QZA "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QZA 
_pdbx_chem_comp_pcm.modified_residue_id                ALA 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_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      ? 
# 
