data_USD
# 
_chem_comp.id                                    USD 
_chem_comp.name                                  "(E)-1-(pyrimidin-2-yl)methanimine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 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                        107.113 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     USD 
_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        5RHB 
_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 
USD N1 N1 N 0 1 Y N N N N N 5.404 -3.353 21.778 0.087  -1.007 0.000  N1 USD 1  
USD C4 C1 C 0 1 Y N N N N N 7.366 -1.752 22.750 -1.711 1.002  -0.000 C4 USD 2  
USD N  N2 N 0 1 N N N N N N 6.134 -5.106 19.773 2.786  -0.367 -0.000 N  USD 3  
USD C  C2 C 0 1 N N N N N N 6.885 -4.076 19.956 1.914  0.585  -0.000 C  USD 4  
USD C1 C3 C 0 1 Y N N N N N 6.610 -3.247 21.189 0.468  0.264  0.000  C1 USD 5  
USD N2 N3 N 0 1 Y N N N N N 7.608 -2.466 21.637 -0.414 1.253  0.000  N2 USD 6  
USD C3 C4 C 0 1 Y N N N N N 6.168 -1.793 23.426 -2.145 -0.317 -0.000 C3 USD 7  
USD C2 C5 C 0 1 Y N N N N N 5.212 -2.633 22.894 -1.194 -1.327 -0.000 C2 USD 8  
USD H1 H1 H 0 1 N N N N N N 8.150 -1.115 23.132 -2.425 1.812  -0.000 H1 USD 9  
USD H2 H2 H 0 1 N N N N N N 5.455 -5.209 20.500 2.495  -1.292 0.000  H2 USD 10 
USD H3 H3 H 0 1 N N N N N N 7.672 -3.818 19.263 2.238  1.615  -0.001 H3 USD 11 
USD H4 H4 H 0 1 N N N N N N 5.988 -1.206 24.315 -3.199 -0.551 0.000  H4 USD 12 
USD H5 H5 H 0 1 N N N N N N 4.262 -2.715 23.401 -1.498 -2.364 -0.000 H5 USD 13 
# 
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 
USD N  C  DOUB N N 1  
USD C  C1 SING N N 2  
USD C1 N2 DOUB Y N 3  
USD C1 N1 SING Y N 4  
USD N2 C4 SING Y N 5  
USD N1 C2 DOUB Y N 6  
USD C4 C3 DOUB Y N 7  
USD C2 C3 SING Y N 8  
USD C4 H1 SING N N 9  
USD N  H2 SING N N 10 
USD C  H3 SING N N 11 
USD C3 H4 SING N N 12 
USD C2 H5 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 
USD SMILES           ACDLabs              12.01 n1cccnc1/C=N                                     
USD InChI            InChI                1.03  InChI=1S/C5H5N3/c6-4-5-7-2-1-3-8-5/h1-4,6H/b6-4+ 
USD InChIKey         InChI                1.03  KSQIQMUQPXONCB-GQCTYLIASA-N                      
USD SMILES_CANONICAL CACTVS               3.385 N=Cc1ncccn1                                      
USD SMILES           CACTVS               3.385 N=Cc1ncccn1                                      
USD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/c1ncccn1"                               
USD SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)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 
USD "SYSTEMATIC NAME" ACDLabs              12.01 "(E)-1-(pyrimidin-2-yl)methanimine" 
USD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 pyrimidin-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 
USD "Create component" 2020-05-28 RCSB 
USD "Initial release"  2020-06-10 RCSB 
USD "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            USD 
_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      ? 
# 
