data_A1IWT
# 
_chem_comp.id                                    A1IWT 
_chem_comp.name                                  3-azanyl-3-azanylidene-propanamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H7 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        101.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWT 
_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        9HSF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IWT C02  C1 C 0 1 N N N N N N -18.478 -19.057 -17.597 -1.246 0.173  0.145  C02  A1IWT 1  
A1IWT C04  C2 C 0 1 N N N N N N -18.381 -17.541 -17.337 0.073  0.728  0.618  C04  A1IWT 2  
A1IWT C05  C3 C 0 1 N N N N N N -18.192 -17.367 -15.724 1.199  -0.008 -0.060 C05  A1IWT 3  
A1IWT N01  N1 N 0 1 N N N N N N -19.103 -19.856 -16.545 -1.695 -1.029 0.625  N01  A1IWT 4  
A1IWT N03  N2 N 0 1 N N N N N N -18.090 -19.709 -18.640 -1.957 0.834  -0.709 N03  A1IWT 5  
A1IWT N07  N3 N 0 1 N N N N N N -17.286 -18.285 -15.102 2.476  0.244  0.290  N07  A1IWT 6  
A1IWT O06  O1 O 0 1 N N N N N N -18.763 -16.564 -15.048 0.957  -0.827 -0.921 O06  A1IWT 7  
A1IWT H041 H1 H 0 0 N N N N N N -17.517 -17.117 -17.870 0.130  1.788  0.370  H041 A1IWT 8  
A1IWT H042 H2 H 0 0 N N N N N N -19.301 -17.037 -17.670 0.154  0.602  1.697  H042 A1IWT 9  
A1IWT H012 H3 H 0 0 N N N N N N -19.439 -19.413 -15.714 -1.163 -1.523 1.269  H012 A1IWT 10 
A1IWT H011 H4 H 0 0 N N N N N N -19.194 -20.846 -16.656 -2.544 -1.387 0.321  H011 A1IWT 11 
A1IWT H031 H5 H 0 0 N N N N N N -17.686 -19.107 -19.329 -1.608 1.648  -1.104 H031 A1IWT 12 
A1IWT H071 H6 H 0 0 N N N N N N -17.138 -18.249 -14.114 2.670  0.900  0.978  H071 A1IWT 13 
A1IWT H072 H7 H 0 0 N N N N N N -16.802 -18.962 -15.656 3.201  -0.229 -0.147 H072 A1IWT 14 
# 
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 
A1IWT C02 N01  SING N N 1  
A1IWT N03 C02  DOUB N N 2  
A1IWT C04 C02  SING N N 3  
A1IWT C05 C04  SING N N 4  
A1IWT O06 C05  DOUB N N 5  
A1IWT N07 C05  SING N N 6  
A1IWT C04 H041 SING N N 7  
A1IWT C04 H042 SING N N 8  
A1IWT N01 H012 SING N N 9  
A1IWT N01 H011 SING N N 10 
A1IWT N03 H031 SING N N 11 
A1IWT N07 H071 SING N N 12 
A1IWT N07 H072 SING N N 13 
# 
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 
A1IWT InChI            InChI                1.06  "InChI=1S/C3H7N3O/c4-2(5)1-3(6)7/h1H2,(H3,4,5)(H2,6,7)" 
A1IWT InChIKey         InChI                1.06  RGXJMLZFKIUGNH-UHFFFAOYSA-N                             
A1IWT SMILES_CANONICAL CACTVS               3.385 "NC(=N)CC(N)=O"                                         
A1IWT SMILES           CACTVS               3.385 "NC(=N)CC(N)=O"                                         
A1IWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\CC(=O)N)/N"                                   
A1IWT SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(=N)N)C(=O)N"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IWT 
_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        3-azanyl-3-azanylidene-propanamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWT "Create component" 2024-12-19 PDBE 
A1IWT "Initial release"  2025-02-05 RCSB 
# 
