data_UNK
# 
_chem_comp.id                                    UNK 
_chem_comp.name                                  UNKNOWN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        103.120 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     UNK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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.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 
UNK N   N   N 0 1 N N N Y Y N 52.705 47.668 60.026 1.827  -0.498 -1.278 N   UNK 1  
UNK CA  CA  C 0 1 N N S Y N N 52.466 46.987 58.775 2.145  -1.162 -2.517 CA  UNK 2  
UNK C   C   C 0 1 N N N Y N Y 52.739 45.530 58.918 1.576  -0.429 -3.719 C   UNK 3  
UNK O   O   O 0 1 N N N Y N Y 51.888 44.688 58.564 0.850  0.554  -3.635 O   UNK 4  
UNK CB  CB  C 0 1 N N N N N N 53.344 47.568 57.694 1.719  -2.634 -2.491 CB  UNK 5  
UNK CG  CG  C 0 1 N N N N N N ?      ?      ?      0.211  -2.855 -2.469 CG  UNK 6  
UNK OXT OXT O 0 1 N Y N Y N Y ?      ?      ?      1.959  -0.964 -4.903 OXT UNK 7  
UNK H   HN  H 0 1 N N N Y Y N 53.686 47.825 60.138 0.900  -0.131 -1.145 H   UNK 8  
UNK H2  2HN H 0 1 N Y N Y Y N 52.225 48.545 60.025 2.576  -0.233 -0.660 H2  UNK 9  
UNK HA  HA  H 0 1 N N N Y N N 51.411 47.125 58.496 3.236  -1.108 -2.608 HA  UNK 10 
UNK HB1 1HB H 0 1 N N N N N N 52.753 47.709 56.777 2.152  -3.122 -1.609 HB1 UNK 11 
UNK HB2 2HB H 0 1 N N N N N N 53.742 48.538 58.027 2.132  -3.146 -3.370 HB2 UNK 12 
UNK HG1 1HG H 0 1 N N N N N N -1.109 0.111  -0.012 -0.250 -2.387 -1.594 HG1 UNK 13 
UNK HG2 2HG H 0 1 N N N N N N 0.649  0.429  -0.799 -0.007 -3.927 -2.427 HG2 UNK 14 
UNK HG3 3HG H 0 1 N N N N N N -0.162 -1.098 0.108  -0.268 -2.456 -3.368 HG3 UNK 15 
UNK HXT HXT H 0 1 N Y N Y N Y 0.174  -0.929 0.091  1.587  -0.471 -5.665 HXT UNK 16 
# 
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 
UNK N   CA  SING N N 1  
UNK N   H   SING N N 2  
UNK N   H2  SING N N 3  
UNK CA  C   SING N N 4  
UNK CA  CB  SING N N 5  
UNK CA  HA  SING N N 6  
UNK C   O   DOUB N N 7  
UNK C   OXT SING N N 8  
UNK CB  CG  SING N N 9  
UNK CB  HB1 SING N N 10 
UNK CB  HB2 SING N N 11 
UNK CG  HG1 SING N N 12 
UNK CG  HG2 SING N N 13 
UNK CG  HG3 SING N N 14 
UNK OXT HXT SING N N 15 
# 
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 
UNK SMILES           ACDLabs              10.04 "O=C(O)C(N)CC"                                                    
UNK SMILES_CANONICAL CACTVS               3.341 "CC[C@H](N)C(O)=O"                                                
UNK SMILES           CACTVS               3.341 "CC[CH](N)C(O)=O"                                                 
UNK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C(=O)O)N"                                               
UNK SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)O)N"                                                    
UNK InChI            InChI                1.03  "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1" 
UNK InChIKey         InChI                1.03  QWCKQJZIFLGMSD-VKHMYHEASA-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 
UNK "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-aminobutanoic acid" 
UNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminobutanoic 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 
UNK "Create component"  1999-07-08 RCSB 
UNK "Modify descriptor" 2011-06-04 RCSB 
UNK "Modify backbone"   2023-11-03 PDBE 
# 
