data_A1AJ1
# 
_chem_comp.id                                    A1AJ1 
_chem_comp.name                                  "N-[(1H-imidazol-2-yl)methyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        139.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ1 
_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        7H27 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJ1 N1 N1  N 0 1 Y N N N N N -9.975  4.642 -17.035 -1.841 -0.353 -1.028 N1 A1AJ1 1  
A1AJ1 C4 C1  C 0 1 Y N N N N N -10.086 4.978 -18.365 -3.066 -0.620 -0.552 C4 A1AJ1 2  
A1AJ1 C5 C2  C 0 1 Y N N N N N -8.927  5.512 -18.807 -3.151 -0.106 0.690  C5 A1AJ1 3  
A1AJ1 O  O1  O 0 1 N N N N N N -7.735  2.516 -14.051 2.942  1.000  -0.325 O  A1AJ1 4  
A1AJ1 C1 C3  C 0 1 N N N N N N -6.805  3.294 -14.257 2.511  -0.077 0.028  C1 A1AJ1 5  
A1AJ1 C  C4  C 0 1 N N N N N N -5.457  3.108 -13.619 3.463  -1.184 0.402  C  A1AJ1 6  
A1AJ1 N  N2  N 0 1 N N N N N N -6.932  4.348 -15.075 1.181  -0.284 0.086  N  A1AJ1 7  
A1AJ1 C2 C5  C 0 1 N N N N N N -8.204  5.026 -15.240 0.255  0.792  -0.278 C2 A1AJ1 8  
A1AJ1 C3 C6  C 0 1 Y N N N N N -8.741  5.002 -16.688 -1.163 0.306  -0.128 C3 A1AJ1 9  
A1AJ1 N2 N3  N 0 1 Y N N N N N -8.076  5.521 -17.739 -1.945 0.482  0.960  N2 A1AJ1 10 
A1AJ1 H7 H2  H 0 1 N N N N N N -10.971 4.835 -18.967 -3.847 -1.153 -1.073 H7 A1AJ1 11 
A1AJ1 H8 H3  H 0 1 N N N N N N -8.715  5.862 -19.806 -4.007 -0.149 1.347  H8 A1AJ1 12 
A1AJ1 H1 H4  H 0 1 N N N N N N -5.472  2.210 -12.984 4.489  -0.833 0.294  H1 A1AJ1 13 
A1AJ1 H2 H5  H 0 1 N N N N N N -4.694  2.991 -14.402 3.287  -1.480 1.437  H2 A1AJ1 14 
A1AJ1 H3 H6  H 0 1 N N N N N N -5.218  3.988 -13.003 3.301  -2.040 -0.253 H3 A1AJ1 15 
A1AJ1 H4 H7  H 0 1 N N N N N N -6.134  4.674 -15.582 0.836  -1.145 0.369  H4 A1AJ1 16 
A1AJ1 H6 H8  H 0 1 N N N N N N -8.944  4.539 -14.588 0.417  1.648  0.378  H6 A1AJ1 17 
A1AJ1 H5 H9  H 0 1 N N N N N N -8.080  6.075 -14.934 0.431  1.088  -1.312 H5 A1AJ1 18 
A1AJ1 H  H10 H 0 1 N N N N N N -7.132  5.852 -17.737 -1.697 0.939  1.778  H  A1AJ1 19 
# 
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 
A1AJ1 C  C1 SING N N 1  
A1AJ1 C1 O  DOUB N N 2  
A1AJ1 N  C1 SING N N 3  
A1AJ1 C2 N  SING N N 4  
A1AJ1 C3 C2 SING N N 5  
A1AJ1 C3 N1 DOUB Y N 6  
A1AJ1 N1 C4 SING Y N 7  
A1AJ1 C4 C5 DOUB Y N 8  
A1AJ1 C5 N2 SING Y N 9  
A1AJ1 N2 C3 SING Y N 10 
A1AJ1 C4 H7 SING N N 11 
A1AJ1 C5 H8 SING N N 12 
A1AJ1 C  H1 SING N N 13 
A1AJ1 C  H2 SING N N 14 
A1AJ1 C  H3 SING N N 15 
A1AJ1 N  H4 SING N N 16 
A1AJ1 C2 H6 SING N N 17 
A1AJ1 C2 H5 SING N N 18 
A1AJ1 N2 H  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 
A1AJ1 SMILES           ACDLabs              12.01 "O=C(C)NCc1ncc[NH]1"                                                     
A1AJ1 InChI            InChI                1.06  "InChI=1S/C6H9N3O/c1-5(10)9-4-6-7-2-3-8-6/h2-3H,4H2,1H3,(H,7,8)(H,9,10)" 
A1AJ1 InChIKey         InChI                1.06  SXKAQLCLHGQXHB-UHFFFAOYSA-N                                              
A1AJ1 SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCc1[nH]ccn1"                                                     
A1AJ1 SMILES           CACTVS               3.385 "CC(=O)NCc1[nH]ccn1"                                                     
A1AJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1[nH]ccn1"                                                     
A1AJ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1[nH]ccn1"                                                     
# 
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 
A1AJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1H-imidazol-2-yl)methyl]acetamide"      
A1AJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(1~{H}-imidazol-2-ylmethyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJ1 "Create component" 2024-04-03 RCSB 
A1AJ1 "Initial release"  2024-05-08 RCSB 
# 
