data_A1CGN
# 
_chem_comp.id                                    A1CGN 
_chem_comp.name                                  N-ethylazetidine-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-13 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        128.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGN 
_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        7IFG 
_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 
A1CGN C01 C1  C 0 1 N N N N N N 34.728 -13.653 48.065 3.742  0.711  -0.049 C01 A1CGN 1  
A1CGN C02 C2  C 0 1 N N N N N N 35.299 -12.239 48.072 2.603  -0.282 0.192  C02 A1CGN 2  
A1CGN C04 C3  C 0 1 N N N N N N 35.585 -10.324 46.482 0.188  -0.379 -0.112 C04 A1CGN 3  
A1CGN C06 C4  C 0 1 N N N N N N 35.087 -9.663  45.186 -1.117 0.237  -0.547 C06 A1CGN 4  
A1CGN C07 C5  C 0 1 N N N N N N 36.169 -9.065  44.240 -1.798 1.093  0.531  C07 A1CGN 5  
A1CGN C09 C6  C 0 1 N N N N N N 34.553 -8.201  45.397 -2.338 -0.672 -0.352 C09 A1CGN 6  
A1CGN N03 N1  N 0 1 N N N N N N 34.928 -11.508 46.847 1.335  0.317  -0.231 N03 A1CGN 7  
A1CGN N08 N2  N 0 1 N N N N N N 35.427 -7.717  44.255 -3.085 0.517  0.099  N08 A1CGN 8  
A1CGN O05 O1  O 0 1 N N N N N N 36.516 -9.847  47.182 0.205  -1.502 0.346  O05 A1CGN 9  
A1CGN H1  H1  H 0 1 N N N N N N 35.021 -14.172 48.990 3.560  1.619  0.526  H1  A1CGN 10 
A1CGN H2  H2  H 0 1 N N N N N N 33.631 -13.605 48.004 4.686  0.265  0.266  H2  A1CGN 11 
A1CGN H3  H3  H 0 1 N N N N N N 35.120 -14.202 47.196 3.792  0.956  -1.110 H3  A1CGN 12 
A1CGN H4  H4  H 0 1 N N N N N N 36.396 -12.295 48.138 2.786  -1.190 -0.383 H4  A1CGN 13 
A1CGN H5  H5  H 0 1 N N N N N N 34.906 -11.698 48.945 2.553  -0.527 1.253  H5  A1CGN 14 
A1CGN H6  H6  H 0 1 N N N N N N 34.364 -10.291 44.645 -1.064 0.709  -1.528 H6  A1CGN 15 
A1CGN H7  H7  H 0 1 N N N N N N 36.215 -9.542  43.250 -1.517 0.816  1.547  H7  A1CGN 16 
A1CGN H8  H8  H 0 1 N N N N N N 37.178 -9.028  44.677 -1.719 2.165  0.349  H8  A1CGN 17 
A1CGN H9  H9  H 0 1 N N N N N N 34.809 -7.766  46.374 -2.717 -1.096 -1.282 H9  A1CGN 18 
A1CGN H10 H10 H 0 1 N N N N N N 33.474 -8.087  45.216 -2.201 -1.421 0.428  H10 A1CGN 19 
A1CGN H11 H11 H 0 1 N N N N N N 34.195 -11.862 46.266 1.321  1.216  -0.597 H11 A1CGN 20 
A1CGN H12 H12 H 0 1 N N N N N N 36.006 -6.936  44.488 -3.668 0.299  0.892  H12 A1CGN 21 
# 
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 
A1CGN C07 N08 SING N N 1  
A1CGN C07 C06 SING N N 2  
A1CGN N08 C09 SING N N 3  
A1CGN C06 C09 SING N N 4  
A1CGN C06 C04 SING N N 5  
A1CGN C04 N03 SING N N 6  
A1CGN C04 O05 DOUB N N 7  
A1CGN N03 C02 SING N N 8  
A1CGN C01 C02 SING N N 9  
A1CGN C01 H1  SING N N 10 
A1CGN C01 H2  SING N N 11 
A1CGN C01 H3  SING N N 12 
A1CGN C02 H4  SING N N 13 
A1CGN C02 H5  SING N N 14 
A1CGN C06 H6  SING N N 15 
A1CGN C07 H7  SING N N 16 
A1CGN C07 H8  SING N N 17 
A1CGN C09 H9  SING N N 18 
A1CGN C09 H10 SING N N 19 
A1CGN N03 H11 SING N N 20 
A1CGN N08 H12 SING N N 21 
# 
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 
A1CGN SMILES           ACDLabs              14.52   "CCNC(=O)C1CNC1"                                                 
A1CGN InChI            InChI                1.06    "InChI=1S/C6H12N2O/c1-2-8-6(9)5-3-7-4-5/h5,7H,2-4H2,1H3,(H,8,9)" 
A1CGN InChIKey         InChI                1.06    RAHNPTRKBMUQRM-UHFFFAOYSA-N                                      
A1CGN SMILES_CANONICAL CACTVS               3.385   "CCNC(=O)C1CNC1"                                                 
A1CGN SMILES           CACTVS               3.385   "CCNC(=O)C1CNC1"                                                 
A1CGN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCNC(=O)C1CNC1"                                                 
A1CGN SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCNC(=O)C1CNC1"                                                 
# 
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 
A1CGN "SYSTEMATIC NAME" ACDLabs              14.52   N-ethylazetidine-3-carboxamide      
A1CGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-ethylazetidine-3-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 
A1CGN "Create component" 2025-06-13 RCSB 
A1CGN "Initial release"  2025-11-05 RCSB 
# 
