data_A1AZK
# 
_chem_comp.id                                    A1AZK 
_chem_comp.name                                  "N-(4-oxobutyl)guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-19 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        129.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZK 
_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        9CPZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AZK C4  C1  C 0 1 N N N N N N 31.291 -10.709 29.796 -0.282 -0.353 -0.086 C4  A1AZK 1  
A1AZK C5  C2  C 0 1 N N N N N N 29.593 -9.747  31.354 -2.696 0.099  0.052  C5  A1AZK 2  
A1AZK N1  N1  N 0 1 N N N N N N 29.963 -10.198 30.158 -1.410 0.580  -0.018 N1  A1AZK 3  
A1AZK N3  N2  N 0 1 N N N N N N 30.423 -9.799  32.383 -2.924 -1.257 0.058  N3  A1AZK 4  
A1AZK C2  C3  C 0 1 N N N N N N 33.451 -9.744  28.883 2.206  -0.539 -0.228 C2  A1AZK 5  
A1AZK C1  C4  C 0 1 N N N N N N 32.833 -9.604  27.527 3.496  0.237  -0.296 C1  A1AZK 6  
A1AZK C3  C5  C 0 1 N N N N N N 32.374 -9.671  29.970 1.028  0.435  -0.156 C3  A1AZK 7  
A1AZK N2  N3  N 0 1 N N N N N N 28.377 -9.257  31.522 -3.699 0.929  0.113  N2  A1AZK 8  
A1AZK O1  O1  O 0 1 N N N N N N 32.959 -8.682  26.776 4.369  0.029  0.512  O1  A1AZK 9  
A1AZK H7  H1  H 0 1 N N N N N N 31.272 -11.027 28.743 -0.279 -0.985 0.802  H7  A1AZK 10 
A1AZK H6  H2  H 0 1 N N N N N N 31.524 -11.573 30.436 -0.379 -0.976 -0.975 H6  A1AZK 11 
A1AZK H8  H3  H 0 1 N N N N N N 29.270 -10.188 29.437 -1.249 1.536  -0.022 H8  A1AZK 12 
A1AZK H12 H4  H 0 1 N N N N N N 30.129 -9.469  33.280 -3.831 -1.596 0.107  H12 A1AZK 13 
A1AZK H11 H5  H 0 1 N N N N N N 31.345 -10.168 32.264 -2.177 -1.874 0.013  H11 A1AZK 14 
A1AZK H2  H6  H 0 1 N N N N N N 33.967 -10.713 28.948 2.109  -1.162 -1.117 H2  A1AZK 15 
A1AZK H3  H7  H 0 1 N N N N N N 34.177 -8.932  29.036 2.209  -1.171 0.660  H3  A1AZK 16 
A1AZK H1  H8  H 0 1 N N N N N N 32.209 -10.420 27.192 3.639  0.979  -1.068 H1  A1AZK 17 
A1AZK H4  H9  H 0 1 N N N N N N 32.852 -9.824  30.949 1.025  1.067  -1.044 H4  A1AZK 18 
A1AZK H5  H10 H 0 1 N N N N N N 31.912 -8.673  29.940 1.125  1.058  0.733  H5  A1AZK 19 
A1AZK H9  H11 H 0 1 N N N N N N 28.218 -8.965  32.465 -4.607 0.590  0.162  H9  A1AZK 20 
# 
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 
A1AZK O1 C1  DOUB N N 1  
A1AZK C1 C2  SING N N 2  
A1AZK C2 C3  SING N N 3  
A1AZK C3 C4  SING N N 4  
A1AZK C4 N1  SING N N 5  
A1AZK N1 C5  SING N N 6  
A1AZK C5 N2  DOUB N N 7  
A1AZK C5 N3  SING N N 8  
A1AZK C4 H7  SING N N 9  
A1AZK C4 H6  SING N N 10 
A1AZK N1 H8  SING N N 11 
A1AZK N3 H12 SING N N 12 
A1AZK N3 H11 SING N N 13 
A1AZK C2 H2  SING N N 14 
A1AZK C2 H3  SING N N 15 
A1AZK C1 H1  SING N N 16 
A1AZK C3 H4  SING N N 17 
A1AZK C3 H5  SING N N 18 
A1AZK N2 H9  SING N N 19 
# 
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 
A1AZK SMILES           ACDLabs              12.01 "N=C(N)NCCCC=O"                                             
A1AZK InChI            InChI                1.06  "InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)" 
A1AZK InChIKey         InChI                1.06  VCOFTLCIPLEZKE-UHFFFAOYSA-N                                 
A1AZK SMILES_CANONICAL CACTVS               3.385 "NC(=N)NCCCC=O"                                             
A1AZK SMILES           CACTVS               3.385 "NC(=N)NCCCC=O"                                             
A1AZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCCC=O"                                       
A1AZK SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC=O)CNC(=N)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 
A1AZK "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-oxobutyl)guanidine"           
A1AZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-oxidanylidenebutyl)guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZK "Create component" 2024-07-19 RCSB 
A1AZK "Initial release"  2025-08-06 RCSB 
# 
