data_A1IY4
# 
_chem_comp.id                                    A1IY4 
_chem_comp.name                                  "(2S,5R)-1-methanoyl-5-(oxidanylamino)piperidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               NXL 
_chem_comp.pdbx_synonyms                         "avibactam, reacted form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-18 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        187.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IY4 
_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        9H14 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
A1IY4 CAN C1  C 0 1 N N N N N N 56.191 -13.062 -8.763 0.944  -1.771 -0.079 CAN A1IY4 1  
A1IY4 C   C2  C 0 1 N N N N N N 56.443 -12.923 -5.280 2.485  0.411  0.106  C   A1IY4 2  
A1IY4 CA  C3  C 0 1 N N S N N N 55.584 -12.469 -6.462 1.095  0.648  -0.424 CA  A1IY4 3  
A1IY4 CB  C4  C 0 1 N N N N N N 54.099 -12.299 -6.133 0.375  1.671  0.460  CB  A1IY4 4  
A1IY4 NAK N1  N 0 1 N N N N N N 52.961 -14.061 -8.297 -3.190 0.590  -0.263 NAK A1IY4 5  
A1IY4 CAH C5  C 0 1 N N N N N N 53.415 -13.646 -5.920 -1.079 1.804  0.001  CAH A1IY4 6  
A1IY4 CAJ C6  C 0 1 N N N N N N 55.107 -14.732 -7.375 -1.091 -0.582 -0.740 CAJ A1IY4 7  
A1IY4 CAO C7  C 0 1 N N R N N N 53.623 -14.577 -7.104 -1.787 0.455  0.148  CAO A1IY4 8  
A1IY4 NAA N2  N 0 1 N N N N N N 56.139 -12.444 -4.085 3.550  0.932  -0.536 NAA A1IY4 9  
A1IY4 N   N3  N 0 1 N N N N N N 55.705 -13.416 -7.577 0.338  -0.611 -0.403 N   A1IY4 10 
A1IY4 O   O1  O 0 1 N N N N N N 57.394 -13.683 -5.470 2.647  -0.248 1.112  O   A1IY4 11 
A1IY4 OAL O2  O 0 1 N N N N N N 51.665 -13.471 -8.281 -4.043 -0.348 0.466  OAL A1IY4 12 
A1IY4 OAC O3  O 0 1 N N N N N N 56.323 -11.941 -9.164 0.291  -2.786 0.030  OAC A1IY4 13 
A1IY4 H1  H1  H 0 1 N Y N N N N 56.495 -13.859 -9.426 2.012  -1.796 0.078  H1  A1IY4 14 
A1IY4 H4  H2  H 0 1 N N N N N N 55.965 -11.492 -6.794 1.153  1.022  -1.446 H4  A1IY4 15 
A1IY4 H8  H3  H 0 1 N N N N N N 53.606 -11.776 -6.966 0.400  1.337  1.497  H8  A1IY4 16 
A1IY4 H7  H4  H 0 1 N N N N N N 54.003 -11.700 -5.215 0.873  2.638  0.378  H7  A1IY4 17 
A1IY4 H12 H5  H 0 1 N N N N N N 53.574 -13.365 -8.671 -3.512 1.539  -0.144 H12 A1IY4 18 
A1IY4 H9  H6  H 0 1 N N N N N N 52.336 -13.480 -5.782 -1.587 2.549  0.613  H9  A1IY4 19 
A1IY4 H10 H7  H 0 1 N N N N N N 53.831 -14.118 -5.018 -1.103 2.114  -1.044 H10 A1IY4 20 
A1IY4 H3  H8  H 0 1 N N N N N N 55.253 -15.343 -8.278 -1.528 -1.565 -0.564 H3  A1IY4 21 
A1IY4 H2  H9  H 0 1 N N N N N N 55.587 -15.225 -6.517 -1.216 -0.308 -1.788 H2  A1IY4 22 
A1IY4 H11 H10 H 0 1 N N N N N N 53.206 -15.563 -6.852 -1.742 0.131  1.188  H11 A1IY4 23 
A1IY4 H6  H11 H 0 1 N N N N N N 56.691 -12.696 -3.290 3.421  1.459  -1.340 H6  A1IY4 24 
A1IY4 H5  H12 H 0 1 N N N N N N 55.358 -11.829 -3.977 4.445  0.780  -0.194 H5  A1IY4 25 
A1IY4 H13 H13 H 0 1 N N N N N N 51.427 -13.205 -9.161 -4.979 -0.296 0.228  H13 A1IY4 26 
# 
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 
A1IY4 O   C   DOUB N N 1  
A1IY4 C   NAA SING N N 2  
A1IY4 C   CA  SING N N 3  
A1IY4 CA  N   SING N N 4  
A1IY4 N   CAN SING N N 5  
A1IY4 CAN OAC DOUB N N 6  
A1IY4 N   CAJ SING N N 7  
A1IY4 CAJ CAO SING N N 8  
A1IY4 CAO NAK SING N N 9  
A1IY4 NAK OAL SING N N 10 
A1IY4 CAO CAH SING N N 11 
A1IY4 CAH CB  SING N N 12 
A1IY4 CB  CA  SING N N 13 
A1IY4 CAN H1  SING N N 14 
A1IY4 CA  H4  SING N N 15 
A1IY4 CB  H8  SING N N 16 
A1IY4 CB  H7  SING N N 17 
A1IY4 NAK H12 SING N N 18 
A1IY4 CAH H9  SING N N 19 
A1IY4 CAH H10 SING N N 20 
A1IY4 CAJ H3  SING N N 21 
A1IY4 CAJ H2  SING N N 22 
A1IY4 CAO H11 SING N N 23 
A1IY4 NAA H6  SING N N 24 
A1IY4 NAA H5  SING N N 25 
A1IY4 OAL H13 SING N N 26 
# 
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 
A1IY4 InChI            InChI                1.06  "InChI=1S/C7H13N3O3/c8-7(12)6-2-1-5(9-13)3-10(6)4-11/h4-6,9,13H,1-3H2,(H2,8,12)/t5-,6+/m1/s1" 
A1IY4 InChIKey         InChI                1.06  YYMMOYFGEZDTRI-RITPCOANSA-N                                                                   
A1IY4 SMILES_CANONICAL CACTVS               3.385 "NC(=O)[C@@H]1CC[C@H](CN1C=O)NO"                                                              
A1IY4 SMILES           CACTVS               3.385 "NC(=O)[CH]1CC[CH](CN1C=O)NO"                                                                 
A1IY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](N(C[C@@H]1NO)C=O)C(=O)N"                                                            
A1IY4 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(N(CC1NO)C=O)C(=O)N"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IY4 
_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},5~{R})-1-methanoyl-5-(oxidanylamino)piperidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IY4 "Create component" 2025-01-18 PDBE 
A1IY4 "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IY4 
_pdbx_chem_comp_synonyms.name         "avibactam, reacted form" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IY4 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               CAN 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
