data_A1AXX
# 
_chem_comp.id                                    A1AXX 
_chem_comp.name                                  "(5P)-2-chloro-5-(1,3-oxazol-5-yl)pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        180.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXX 
_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        7HBS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AXX C1  C1  C  0 1 Y N N N N N 9.350  -13.045 -10.248 -2.261 -0.002 0.003  C1  A1AXX 1  
A1AXX C2  C2  C  0 1 Y N N N N N 9.865  -13.940 -9.343  -1.601 -1.219 0.002  C2  A1AXX 2  
A1AXX C3  C3  C  0 1 Y N N N N N 11.186 -13.773 -8.970  -0.218 -1.240 0.000  C3  A1AXX 3  
A1AXX C4  C4  C  0 1 Y N N N N N 11.936 -12.734 -9.513  0.464  -0.018 -0.000 C4  A1AXX 4  
A1AXX C5  C5  C  0 1 Y N N N N N 11.301 -11.889 -10.419 -0.274 1.166  0.001  C5  A1AXX 5  
A1AXX C6  C6  C  0 1 Y N N N N N 13.330 -12.530 -9.133  1.942  0.018  -0.001 C6  A1AXX 6  
A1AXX C7  C7  C  0 1 Y N N N N N 14.331 -11.713 -9.525  2.725  1.127  -0.002 C7  A1AXX 7  
A1AXX C8  C8  C  0 1 Y N N N N N 15.097 -12.947 -7.954  4.031  -0.584 -0.002 C8  A1AXX 8  
A1AXX N1  N1  N  0 1 Y N N N N N 10.023 -12.041 -10.783 -1.590 1.135  0.003  N1  A1AXX 9  
A1AXX N2  N2  N  0 1 Y N N N N N 15.459 -11.971 -8.789  4.003  0.720  -0.002 N2  A1AXX 10 
A1AXX O1  O1  O  0 1 Y N N N N N 13.812 -13.324 -8.122  2.773  -1.047 0.004  O1  A1AXX 11 
A1AXX CL1 CL1 CL 0 0 N N N N N N 7.688  -13.206 -10.749 -3.996 0.030  -0.002 CL1 A1AXX 12 
A1AXX H2  H1  H  0 1 N N N N N N 9.263  -14.741 -8.939  -2.161 -2.143 0.003  H2  A1AXX 13 
A1AXX H3  H2  H  0 1 N N N N N N 11.636 -14.449 -8.257  0.322  -2.176 -0.000 H3  A1AXX 14 
A1AXX H5  H3  H  0 1 N N N N N N 11.866 -11.074 -10.847 0.239  2.117  0.001  H5  A1AXX 15 
A1AXX H7  H4  H  0 1 N N N N N N 14.255 -10.967 -10.302 2.381  2.151  -0.002 H7  A1AXX 16 
A1AXX H8  H5  H  0 1 N N N N N N 15.760 -13.387 -7.224  4.923  -1.192 0.000  H8  A1AXX 17 
# 
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 
A1AXX CL1 C1 SING N N 1  
A1AXX C1  C2 DOUB Y N 2  
A1AXX C1  N1 SING Y N 3  
A1AXX C2  C3 SING Y N 4  
A1AXX C3  C4 DOUB Y N 5  
A1AXX C4  C5 SING Y N 6  
A1AXX C4  C6 SING N N 7  
A1AXX C5  N1 DOUB Y N 8  
A1AXX C6  C7 DOUB Y N 9  
A1AXX C6  O1 SING Y N 10 
A1AXX C7  N2 SING Y N 11 
A1AXX N2  C8 DOUB Y N 12 
A1AXX C8  O1 SING Y N 13 
A1AXX C2  H2 SING N N 14 
A1AXX C3  H3 SING N N 15 
A1AXX C5  H5 SING N N 16 
A1AXX C7  H7 SING N N 17 
A1AXX C8  H8 SING N N 18 
# 
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 
A1AXX SMILES           ACDLabs              12.01 "Clc1ncc(cc1)c1cnco1"                                      
A1AXX InChI            InChI                1.06  "InChI=1S/C8H5ClN2O/c9-8-2-1-6(3-11-8)7-4-10-5-12-7/h1-5H" 
A1AXX InChIKey         InChI                1.06  VLCZGHUOVFKECA-UHFFFAOYSA-N                                
A1AXX SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cn1)c2ocnc2"                                      
A1AXX SMILES           CACTVS               3.385 "Clc1ccc(cn1)c2ocnc2"                                      
A1AXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1c2cnco2)Cl"                                      
A1AXX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1c2cnco2)Cl"                                      
# 
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 
A1AXX "SYSTEMATIC NAME" ACDLabs              12.01 "(5P)-2-chloro-5-(1,3-oxazol-5-yl)pyridine" 
A1AXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(6-chloranylpyridin-3-yl)-1,3-oxazole"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXX "Create component" 2024-07-11 RCSB 
A1AXX "Initial release"  2025-03-26 RCSB 
# 
