data_A1ANH
# 
_chem_comp.id                                    A1ANH 
_chem_comp.name                                  1,3-oxazole-4-carbonitrile 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        94.071 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANH 
_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        7H50 
_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 
A1ANH N1 N1 N 0 1 Y N N N N N 6.894 38.458 24.539 0.502  1.100  0.000  N1 A1ANH 1 
A1ANH N  N2 N 0 1 N N N N N N 9.775 38.064 22.694 -2.877 0.012  -0.000 N  A1ANH 2 
A1ANH C  C1 C 0 1 N N N N N N 9.031 38.567 23.343 -1.741 0.010  0.000  C  A1ANH 3 
A1ANH O  O1 O 0 1 Y N N N N N 6.799 40.518 25.376 1.765  -0.643 -0.000 O  A1ANH 4 
A1ANH C1 C2 C 0 1 Y N N N N N 8.016 39.146 24.174 -0.309 0.007  0.000  C1 A1ANH 5 
A1ANH C2 C3 C 0 1 Y N N N N N 7.964 40.384 24.685 0.498  -1.089 0.000  C2 A1ANH 6 
A1ANH C3 C4 C 0 1 Y N N N N N 6.226 39.303 25.237 1.737  0.697  -0.000 C3 A1ANH 7 
A1ANH H  H1 H 0 1 N N N N N N 8.719 41.147 24.568 0.179  -2.121 0.000  H  A1ANH 8 
A1ANH H1 H2 H 0 1 N N N N N N 5.273 39.059 25.682 2.605  1.340  -0.000 H1 A1ANH 9 
# 
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 
A1ANH C  N  TRIP N N 1 
A1ANH C1 C  SING N N 2 
A1ANH C1 C2 DOUB Y N 3 
A1ANH C2 O  SING Y N 4 
A1ANH O  C3 SING Y N 5 
A1ANH C3 N1 DOUB Y N 6 
A1ANH N1 C1 SING Y N 7 
A1ANH C2 H  SING N N 8 
A1ANH C3 H1 SING N N 9 
# 
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 
A1ANH SMILES           ACDLabs              12.01 N#Cc1cocn1                              
A1ANH InChI            InChI                1.06  InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H 
A1ANH InChIKey         InChI                1.06  UEEBKQWDBWDPKD-UHFFFAOYSA-N             
A1ANH SMILES_CANONICAL CACTVS               3.385 N#Cc1cocn1                              
A1ANH SMILES           CACTVS               3.385 N#Cc1cocn1                              
A1ANH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nco1)C#N"                          
A1ANH SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nco1)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 
A1ANH "SYSTEMATIC NAME" ACDLabs              12.01 1,3-oxazole-4-carbonitrile 
A1ANH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 1,3-oxazole-4-carbonitrile 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANH "Create component" 2024-04-15 RCSB 
A1ANH "Initial release"  2024-04-24 RCSB 
# 
