data_A1H3M
# 
_chem_comp.id                                    A1H3M 
_chem_comp.name                                  "(2~{S})-5-azanylidene-1-methanoyl-piperidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Avibactam 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-05 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        169.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3M 
_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        8RWP 
_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 
A1H3M C5  C1  C 0 1 N N N N N N 16.462 7.928  22.694 1.614  1.766  0.107  C5  A1H3M 1  
A1H3M C6  C2  C 0 1 N N N N N N 13.244 8.256  22.715 -2.001 0.511  -0.081 C6  A1H3M 2  
A1H3M N1  N1  N 0 1 N N N N N N 17.983 9.879  22.387 3.352  0.183  -0.522 N1  A1H3M 3  
A1H3M C2  C3  C 0 1 N N N N N N 16.828 9.371  22.528 2.236  0.387  0.070  C2  A1H3M 4  
A1H3M C4  C4  C 0 1 N N N N N N 15.443 7.489  21.649 0.171  1.666  -0.399 C4  A1H3M 5  
A1H3M N   N2  N 0 1 N N N N N N 14.708 9.860  21.573 0.083  -0.660 0.355  N   A1H3M 6  
A1H3M C   C5  C 0 1 N N N N N N 14.175 10.723 20.718 -0.576 -1.751 -0.080 C   A1H3M 7  
A1H3M O   O1  O 0 1 N N N N N N 13.571 10.467 19.675 -0.031 -2.835 -0.067 O   A1H3M 8  
A1H3M C1  C6  C 0 1 N N N N N N 15.656 10.299 22.601 1.497  -0.745 0.754  C1  A1H3M 9  
A1H3M C3  C7  C 0 1 N N S N N N 14.252 8.466  21.591 -0.594 0.641  0.442  C3  A1H3M 10 
A1H3M N2  N3  N 0 1 N N N N N N 12.654 7.081  22.747 -3.036 0.975  0.647  N2  A1H3M 11 
A1H3M O1  O2  O 0 1 N N N N N N 13.010 9.157  23.526 -2.203 -0.011 -1.156 O1  A1H3M 12 
A1H3M H7  H1  H 0 1 N N N N N N 16.033 7.781  23.696 1.617  2.141  1.131  H7  A1H3M 13 
A1H3M H8  H2  H 0 1 N N N N N N 17.369 7.314  22.589 2.180  2.443  -0.532 H8  A1H3M 14 
A1H3M H4  H3  H 0 1 N N N N N N 18.702 9.184  22.395 3.813  0.919  -0.955 H4  A1H3M 15 
A1H3M H6  H4  H 0 1 N N N N N N 15.073 6.486  21.907 -0.312 2.639  -0.313 H6  A1H3M 16 
A1H3M H5  H5  H 0 1 N N N N N N 15.930 7.457  20.663 0.173  1.351  -1.442 H5  A1H3M 17 
A1H3M H   H6  H 0 1 N N N N N N 14.283 11.769 20.964 -1.590 -1.662 -0.440 H   A1H3M 18 
A1H3M H3  H7  H 0 1 N N N N N N 15.978 11.332 22.404 1.913  -1.702 0.440  H3  A1H3M 19 
A1H3M H2  H8  H 0 1 N N N N N N 15.190 10.243 23.596 1.583  -0.641 1.836  H2  A1H3M 20 
A1H3M H1  H9  H 0 1 N N N N N N 13.726 8.273  20.645 -0.620 0.969  1.481  H1  A1H3M 21 
A1H3M H9  H10 H 0 1 N N N N N N 11.977 6.881  23.455 -3.942 0.892  0.311  H9  A1H3M 22 
A1H3M H10 H11 H 0 1 N N N N N N 12.883 6.388  22.064 -2.875 1.393  1.508  H10 A1H3M 23 
# 
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 
A1H3M O  C   DOUB N N 1  
A1H3M C  N   SING N N 2  
A1H3M N  C1  SING N N 3  
A1H3M C1 C2  SING N N 4  
A1H3M N1 C2  DOUB N N 5  
A1H3M N  C3  SING N N 6  
A1H3M C4 C3  SING N N 7  
A1H3M C5 C4  SING N N 8  
A1H3M C2 C5  SING N N 9  
A1H3M C3 C6  SING N N 10 
A1H3M N2 C6  SING N N 11 
A1H3M C6 O1  DOUB N N 12 
A1H3M C5 H7  SING N N 13 
A1H3M C5 H8  SING N N 14 
A1H3M N1 H4  SING N N 15 
A1H3M C4 H6  SING N N 16 
A1H3M C4 H5  SING N N 17 
A1H3M C  H   SING N N 18 
A1H3M C1 H3  SING N N 19 
A1H3M C1 H2  SING N N 20 
A1H3M C3 H1  SING N N 21 
A1H3M N2 H9  SING N N 22 
A1H3M N2 H10 SING N N 23 
# 
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 
A1H3M InChI            InChI                1.06  "InChI=1S/C7H11N3O2/c8-5-1-2-6(7(9)12)10(3-5)4-11/h4,6,8H,1-3H2,(H2,9,12)/b8-5+/t6-/m0/s1" 
A1H3M InChIKey         InChI                1.06  SVUBAXFAVRYYJU-YTDSJMIDSA-N                                                                
A1H3M SMILES_CANONICAL CACTVS               3.385 "NC(=O)[C@@H]1CCC(=N)CN1C=O"                                                               
A1H3M SMILES           CACTVS               3.385 "NC(=O)[CH]1CCC(=N)CN1C=O"                                                                 
A1H3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/1\CC[C@H](N(C1)C=O)C(=O)N"                                                        
A1H3M SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(=N)CN(C1C(=O)N)C=O"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H3M 
_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-azanylidene-1-methanoyl-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 
A1H3M "Create component" 2024-02-05 PDBE 
A1H3M "Modify PCM"       2024-09-27 PDBE 
A1H3M "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H3M 
_pdbx_chem_comp_synonyms.name         Avibactam 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H3M 
_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               C 
_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      ? 
# 
