data_USA
# 
_chem_comp.id                                    USA 
_chem_comp.name                                  "(E)-1-(1H-imidazol-2-yl)methanimine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H5 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-05-28 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        95.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     USA 
_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        5RHC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
USA N1 N1 N 0 1 Y N N N N N 5.350 -3.331 21.736 -0.802 1.099  -0.000 N1 USA 1  
USA N  N2 N 0 1 N N N N N N 6.079 -5.120 19.704 2.567  -0.365 -0.000 N  USA 2  
USA C  C1 C 0 1 N N N N N N 6.939 -4.238 20.071 1.669  0.568  0.000  C  USA 3  
USA C1 C2 C 0 1 Y N N N N N 6.543 -3.338 21.149 0.241  0.216  -0.000 C1 USA 4  
USA N2 N3 N 0 1 Y N N N N N 7.340 -2.385 21.673 -0.252 -1.005 0.000  N2 USA 5  
USA C3 C3 C 0 1 Y N N N N N 6.631 -1.739 22.643 -1.583 -0.941 0.000  C3 USA 6  
USA C2 C4 C 0 1 Y N N N N N 5.417 -2.324 22.672 -1.949 0.362  -0.000 C2 USA 7  
USA H1 H1 H 0 1 N N N N N N 4.572 -3.928 21.540 -0.739 2.067  0.003  H1 USA 8  
USA H2 H2 H 0 1 N N N N N N 5.231 -5.059 20.231 2.297  -1.297 -0.000 H2 USA 9  
USA H3 H3 H 0 1 N N N N N N 7.910 -4.166 19.603 1.969  1.606  0.000  H3 USA 10 
USA H5 H5 H 0 1 N N N N N N 6.973 -0.923 23.263 -2.256 -1.786 0.000  H5 USA 11 
USA H6 H6 H 0 1 N N N N N N 4.612 -2.043 23.335 -2.958 0.746  0.004  H6 USA 12 
# 
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 
USA N  C  DOUB N N 1  
USA C  C1 SING N N 2  
USA C1 N2 DOUB Y N 3  
USA C1 N1 SING Y N 4  
USA N2 C3 SING Y N 5  
USA N1 C2 SING Y N 6  
USA C3 C2 DOUB Y N 7  
USA N1 H1 SING N N 8  
USA N  H2 SING N N 9  
USA C  H3 SING N N 10 
USA C3 H5 SING N N 11 
USA C2 H6 SING N N 12 
# 
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 
USA SMILES           ACDLabs              12.01 n1ccnc1/C=N                                              
USA InChI            InChI                1.03  "InChI=1S/C4H5N3/c5-3-4-6-1-2-7-4/h1-3,5H,(H,6,7)/b5-3+" 
USA InChIKey         InChI                1.03  CWGOCYXTOJEBFI-HWKANZROSA-N                              
USA SMILES_CANONICAL CACTVS               3.385 "N=Cc1[nH]ccn1"                                          
USA SMILES           CACTVS               3.385 "N=Cc1[nH]ccn1"                                          
USA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/c1[nH]ccn1"                                     
USA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc([nH]1)C=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 
USA "SYSTEMATIC NAME" ACDLabs              12.01 "(E)-1-(1H-imidazol-2-yl)methanimine" 
USA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1~{H}-imidazol-2-ylmethanimine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
USA "Create component" 2020-05-28 RCSB 
USA "Initial release"  2020-06-10 RCSB 
USA "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            USA 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
