data_A1L4B
# 
_chem_comp.id                                    A1L4B 
_chem_comp.name                                  "(2S)-2-azanyl-5-nitroso-5-oxidanylidene-pentanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H8 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               GLN 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-19 
_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                        160.128 
_chem_comp.one_letter_code                       Q 
_chem_comp.three_letter_code                     A1L4B 
_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        4ZTT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1L4B N   N1 N 0 1 N N N Y Y N 155.459 144.217 -36.135 -1.644 1.863  0.121  N   A1L4B 1  
A1L4B CA  C1 C 0 1 N N S N Y N 155.398 144.277 -37.578 -1.559 0.513  -0.452 CA  A1L4B 2  
A1L4B C   C2 C 0 1 N N N N Y Y 155.387 142.890 -38.144 -2.763 -0.288 -0.031 C   A1L4B 3  
A1L4B O   O1 O 0 1 N N N N Y Y 154.740 142.675 -39.133 -3.408 0.052  0.933  O   A1L4B 4  
A1L4B CB  C3 C 0 1 N N N N N N 156.464 145.163 -38.198 -0.288 -0.174 0.049  CB  A1L4B 5  
A1L4B CG  C4 C 0 1 N N N N N N 156.145 146.604 -37.943 0.939  0.570  -0.484 CG  A1L4B 6  
A1L4B CD  C5 C 0 1 N N N N N N 154.719 146.915 -38.421 2.191  -0.108 0.011  CD  A1L4B 7  
A1L4B OE1 O2 O 0 1 N N N N N N 154.342 146.783 -39.669 2.111  -1.085 0.716  OE1 A1L4B 8  
A1L4B NE2 N2 N 0 1 N N N N N N 154.009 147.400 -37.522 3.400  0.377  -0.335 NE2 A1L4B 9  
A1L4B O2  O3 O 0 1 N N N N N N 152.718 147.858 -37.819 4.412  -0.171 0.064  O2  A1L4B 10 
A1L4B H   H1 H 0 1 N N N Y Y N 154.733 143.620 -35.795 -1.672 1.827  1.129  H1  A1L4B 11 
A1L4B H2  H2 H 0 1 N Y N Y Y N 156.348 143.855 -35.854 -0.881 2.441  -0.199 H2  A1L4B 12 
A1L4B HA  H4 H 0 1 N N N N Y N 154.431 144.729 -37.842 -1.530 0.581  -1.540 H4  A1L4B 13 
A1L4B HB2 H6 H 0 1 N N N N N N 156.500 144.984 -39.283 -0.274 -0.163 1.139  H6  A1L4B 14 
A1L4B HB3 H7 H 0 1 N N N N N N 157.441 144.922 -37.754 -0.269 -1.205 -0.304 H7  A1L4B 15 
A1L4B HG2 H8 H 0 1 N N N N N N 156.859 147.238 -38.489 0.925  0.558  -1.573 H8  A1L4B 16 
A1L4B HG3 H9 H 0 1 N N N N N N 156.222 146.810 -36.865 0.920  1.600  -0.130 H9  A1L4B 17 
A1L4B OXT O4 O 0 1 N Y N N Y Y 156.153 141.939 -37.568 -3.120 -1.380 -0.726 OXT A1L4B 18 
A1L4B HXT H3 H 0 1 N Y N N Y Y 156.082 141.132 -38.063 -3.900 -1.861 -0.417 H3  A1L4B 19 
# 
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 
A1L4B OE1 CD  DOUB N N 1  
A1L4B O   C   DOUB N N 2  
A1L4B CD  CG  SING N N 3  
A1L4B CD  NE2 SING N N 4  
A1L4B CB  CG  SING N N 5  
A1L4B CB  CA  SING N N 6  
A1L4B C   CA  SING N N 7  
A1L4B O2  NE2 DOUB N N 8  
A1L4B CA  N   SING N N 9  
A1L4B N   H   SING N N 10 
A1L4B N   H2  SING N N 11 
A1L4B CA  HA  SING N N 12 
A1L4B CB  HB2 SING N N 13 
A1L4B CB  HB3 SING N N 14 
A1L4B CG  HG2 SING N N 15 
A1L4B CG  HG3 SING N N 16 
A1L4B C   OXT SING N N 17 
A1L4B OXT HXT SING N N 18 
# 
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 
A1L4B InChI            InChI                1.06  "InChI=1S/C5H8N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3H,1-2,6H2,(H,9,10)/t3-/m0/s1" 
A1L4B InChIKey         InChI                1.06  ITZUSDQPEVIPDK-VKHMYHEASA-N                                                 
A1L4B SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCC(=O)N=O)C(O)=O"                                                 
A1L4B SMILES           CACTVS               3.385 "N[CH](CCC(=O)N=O)C(O)=O"                                                   
A1L4B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N=O)[C@@H](C(=O)O)N"                                               
A1L4B SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N=O)C(C(=O)O)N"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L4B 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-5-nitroso-5-oxidanylidene-pentanoic 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 
A1L4B "Create component" 2024-09-19 PDBJ 
A1L4B "Initial release"  2024-10-02 RCSB 
# 
