data_U8O
# 
_chem_comp.id                                    U8O 
_chem_comp.name                                  "[1,2]thiazolo[5,4-b]pyridin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-30 
_chem_comp.pdbx_modified_date                    2024-02-02 
_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                        151.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U8O 
_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        8CCL 
_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.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 
U8O C10 C1 C 0 1 Y N N N N N 13.982 -18.710 0.170  0.101  0.591  -0.002 C10 U8O 1  
U8O C02 C2 C 0 1 Y N N N N N 15.074 -19.552 0.492  -1.334 0.829  -0.002 C02 U8O 2  
U8O C05 C3 C 0 1 Y N N N N N 13.054 -19.306 -0.654 0.400  -0.785 0.000  C05 U8O 3  
U8O C07 C4 C 0 1 Y N N N N N 11.734 -17.378 -0.682 2.666  -0.379 -0.002 C07 U8O 4  
U8O C08 C5 C 0 1 Y N N N N N 12.637 -16.709 0.146  2.457  0.993  0.000  C08 U8O 5  
U8O C09 C6 C 0 1 Y N N N N N 13.773 -17.370 0.584  1.185  1.494  0.001  C09 U8O 6  
U8O N01 N1 N 0 1 N N N N N N 16.156 -19.094 1.349  -1.852 2.125  0.002  N01 U8O 7  
U8O N03 N2 N 0 1 Y N N N N N 15.080 -20.772 -0.011 -2.110 -0.202 -0.005 N03 U8O 8  
U8O N06 N3 N 0 1 Y N N N N N 11.957 -18.639 -1.060 1.651  -1.217 0.000  N06 U8O 9  
U8O S04 S1 S 0 1 Y N N N N N 13.673 -20.929 -0.922 -1.164 -1.606 0.002  S04 U8O 10 
U8O H1  H1 H 0 1 N N N N N N 10.844 -16.869 -1.021 3.675  -0.764 -0.003 H1  U8O 11 
U8O H2  H2 H 0 1 N N N N N N 12.452 -15.687 0.442  3.301  1.666  0.001  H2  U8O 12 
U8O H3  H3 H 0 1 N N N N N N 14.485 -16.875 1.228  1.013  2.560  0.005  H3  U8O 13 
U8O H4  H4 H 0 1 N N N N N N 16.828 -19.827 1.459  -1.252 2.887  0.005  H4  U8O 14 
U8O H5  H5 H 0 1 N N N N N N 16.596 -18.298 0.934  -2.812 2.263  0.002  H5  U8O 15 
# 
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 
U8O N06 C07 DOUB Y N 1  
U8O N06 C05 SING Y N 2  
U8O S04 C05 SING Y N 3  
U8O S04 N03 SING Y N 4  
U8O C07 C08 SING Y N 5  
U8O C05 C10 DOUB Y N 6  
U8O N03 C02 DOUB Y N 7  
U8O C08 C09 DOUB Y N 8  
U8O C10 C02 SING Y N 9  
U8O C10 C09 SING Y N 10 
U8O C02 N01 SING N N 11 
U8O C07 H1  SING N N 12 
U8O C08 H2  SING N N 13 
U8O C09 H3  SING N N 14 
U8O N01 H4  SING N N 15 
U8O N01 H5  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 
U8O InChI            InChI                1.06  "InChI=1S/C6H5N3S/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H2,7,9)" 
U8O InChIKey         InChI                1.06  NVOYVQKFZVOHPB-UHFFFAOYSA-N                                 
U8O SMILES_CANONICAL CACTVS               3.385 Nc1nsc2ncccc12                                              
U8O SMILES           CACTVS               3.385 Nc1nsc2ncccc12                                              
U8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(nsc2nc1)N"                                          
U8O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(nsc2nc1)N"                                          
# 
_pdbx_chem_comp_identifier.comp_id           U8O 
_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        "[1,2]thiazolo[5,4-b]pyridin-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U8O "Create component" 2023-01-30 PDBE 
U8O "Initial release"  2024-02-07 RCSB 
# 
