data_9OI
# 
_chem_comp.id                                    9OI 
_chem_comp.name                                  1,3-oxazol-4-ylmethanamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-19 
_chem_comp.pdbx_modified_date                    2022-11-25 
_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                        98.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9OI 
_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        7Q9V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
9OI C02  C1 C 0 1 N N N -33.936 -14.326 -23.083 1.689  -0.112 0.601  C02  9OI 1  
9OI C03  C2 C 0 1 Y N N -34.634 -14.863 -21.864 0.220  -0.046 0.271  C03  9OI 2  
9OI C04  C3 C 0 1 Y N N -36.023 -14.852 -21.644 -0.586 -1.093 0.028  C04  9OI 3  
9OI C06  C4 C 0 1 Y N N -35.005 -15.799 -19.909 -1.745 0.736  -0.125 C06  9OI 4  
9OI N01  N1 N 0 1 N N N -34.294 -12.955 -23.368 2.475  0.064  -0.628 N01  9OI 5  
9OI N07  N2 N 0 1 Y N N -34.009 -15.458 -20.764 -0.522 1.072  0.173  N07  9OI 6  
9OI O05  O1 O 0 1 Y N N -36.257 -15.431 -20.406 -1.814 -0.598 -0.221 O05  9OI 7  
9OI H021 H1 H 0 0 N N N -34.208 -14.949 -23.948 1.939  0.679  1.308  H021 9OI 8  
9OI H022 H2 H 0 0 N N N -32.850 -14.380 -22.920 1.919  -1.081 1.043  H022 9OI 9  
9OI H041 H3 H 0 0 N N N -36.772 -14.463 -22.318 -0.303 -2.135 0.032  H041 9OI 10 
9OI H061 H4 H 0 0 N N N -34.849 -16.294 -18.962 -2.568 1.421  -0.268 H061 9OI 11 
9OI H011 H5 H 0 0 N N N -33.806 -12.645 -24.184 2.232  0.927  -1.091 H011 9OI 12 
9OI H012 H6 H 0 0 N N N -35.280 -12.894 -23.526 3.464  0.024  -0.433 H012 9OI 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 
9OI N01 C02  SING N N 1  
9OI C02 C03  SING N N 2  
9OI C03 C04  DOUB Y N 3  
9OI C03 N07  SING Y N 4  
9OI C04 O05  SING Y N 5  
9OI N07 C06  DOUB Y N 6  
9OI O05 C06  SING Y N 7  
9OI C02 H021 SING N N 8  
9OI C02 H022 SING N N 9  
9OI C04 H041 SING N N 10 
9OI C06 H061 SING N N 11 
9OI N01 H011 SING N N 12 
9OI N01 H012 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 
9OI InChI            InChI                1.06  InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/h2-3H,1,5H2 
9OI InChIKey         InChI                1.06  ULZXEYFKBUPRQM-UHFFFAOYSA-N                   
9OI SMILES_CANONICAL CACTVS               3.385 NCc1cocn1                                     
9OI SMILES           CACTVS               3.385 NCc1cocn1                                     
9OI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nco1)CN"                                 
9OI SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nco1)CN"                                 
# 
_pdbx_chem_comp_identifier.comp_id           9OI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        1,3-oxazol-4-ylmethanamine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9OI "Create component"  2021-11-19 PDBE 
9OI "Modify descriptor" 2022-08-22 RCSB 
9OI "Initial release"   2022-11-30 RCSB 
# 
