data_A1IWR
# 
_chem_comp.id                                    A1IWR 
_chem_comp.name                                  "(5-methyl-1,2-oxazol-3-yl)methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        112.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWR 
_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        9HSB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IWR C01  C1 C 0 1 N N N N N N -11.260 -18.072 -39.178 2.907  0.685  -0.217 C01  A1IWR 1  
A1IWR C02  C2 C 0 1 Y N N N N N -10.370 -18.608 -38.093 1.500  0.179  -0.034 C02  A1IWR 2  
A1IWR C03  C3 C 0 1 Y N N N N N -10.608 -19.199 -36.930 0.397  0.922  0.224  C03  A1IWR 3  
A1IWR C04  C4 C 0 1 Y N N N N N -9.285  -19.486 -36.405 -0.646 -0.029 0.301  C04  A1IWR 4  
A1IWR C07  C5 C 0 1 N N N N N N -9.045  -20.154 -35.074 -2.103 0.249  0.570  C07  A1IWR 5  
A1IWR N05  N1 N 0 1 Y N N N N N -8.402  -19.041 -37.299 -0.099 -1.192 0.093  N05  A1IWR 6  
A1IWR N08  N2 N 0 1 N N N N N N -9.527  -21.518 -35.003 -2.824 0.357  -0.705 N08  A1IWR 7  
A1IWR O06  O1 O 0 1 Y N N N N N -9.038  -18.527 -38.310 1.090  -1.096 -0.100 O06  A1IWR 8  
A1IWR H011 H1 H 0 0 N N N N N N -10.642 -17.687 -40.003 3.572  -0.155 -0.417 H011 A1IWR 9  
A1IWR H013 H2 H 0 0 N N N N N N -11.909 -18.878 -39.551 2.937  1.380  -1.056 H013 A1IWR 10 
A1IWR H012 H3 H 0 0 N N N N N N -11.881 -17.259 -38.774 3.230  1.196  0.690  H012 A1IWR 11 
A1IWR H031 H4 H 0 0 N N N N N N -11.564 -19.416 -36.478 0.331  1.993  0.343  H031 A1IWR 12 
A1IWR H071 H5 H 0 0 N N N N N N -7.962  -20.159 -34.880 -2.525 -0.566 1.159  H071 A1IWR 13 
A1IWR H072 H6 H 0 0 N N N N N N -9.554  -19.567 -34.296 -2.198 1.184  1.122  H072 A1IWR 14 
A1IWR H1   H7 H 0 1 N N N N N N -9.334  -21.893 -34.097 -2.697 -0.473 -1.264 H1   A1IWR 15 
A1IWR H082 H8 H 0 0 N N N N N N -10.514 -21.532 -35.166 -3.804 0.543  -0.551 H082 A1IWR 16 
# 
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 
A1IWR C02 C01  SING N N 1  
A1IWR C03 C02  DOUB Y N 2  
A1IWR C04 C03  SING Y N 3  
A1IWR O06 N05  SING Y N 4  
A1IWR N05 C04  DOUB Y N 5  
A1IWR C07 C04  SING N N 6  
A1IWR N08 C07  SING N N 7  
A1IWR C02 O06  SING Y N 8  
A1IWR C01 H011 SING N N 9  
A1IWR C01 H013 SING N N 10 
A1IWR C01 H012 SING N N 11 
A1IWR C03 H031 SING N N 12 
A1IWR C07 H071 SING N N 13 
A1IWR C07 H072 SING N N 14 
A1IWR N08 H1   SING N N 15 
A1IWR N08 H082 SING N N 16 
# 
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 
A1IWR InChI            InChI                1.06  "InChI=1S/C5H8N2O/c1-4-2-5(3-6)7-8-4/h2H,3,6H2,1H3" 
A1IWR InChIKey         InChI                1.06  AZVWIMLQRLKLHH-UHFFFAOYSA-N                         
A1IWR SMILES_CANONICAL CACTVS               3.385 "Cc1onc(CN)c1"                                      
A1IWR SMILES           CACTVS               3.385 "Cc1onc(CN)c1"                                      
A1IWR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)CN"                                      
A1IWR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)CN"                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IWR 
_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        "(5-methyl-1,2-oxazol-3-yl)methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IWR "Create component" 2024-12-19 PDBE 
A1IWR "Initial release"  2025-02-05 RCSB 
# 
