data_A1B05
# 
_chem_comp.id                                    A1B05 
_chem_comp.name                                  "2-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-2H-1,2,3-triazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        221.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B05 
_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        7I33 
_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 
A1B05 N1  N1  N 0 1 Y N N N N N 7.943  11.563 23.878 4.782  -0.503 0.072  N1  A1B05 1  
A1B05 N3  N2  N 0 1 Y N N N N N 10.049 17.662 20.030 -4.111 -0.408 -0.859 N3  A1B05 2  
A1B05 C4  C1  C 0 1 N N N N N N 11.583 15.682 21.615 -1.186 -0.320 0.035  C4  A1B05 3  
A1B05 C5  C2  C 0 1 N N N N N N 11.912 15.964 20.163 -2.071 0.919  -0.120 C5  A1B05 4  
A1B05 C6  C3  C 0 1 Y N N N N N 10.741 16.588 19.474 -3.520 0.510  -0.073 C6  A1B05 5  
A1B05 C7  C4  C 0 1 Y N N N N N 10.199 16.299 18.284 -4.455 0.997  0.760  C7  A1B05 6  
A1B05 C8  C5  C 0 1 Y N N N N N 9.157  17.943 19.154 -5.369 -0.492 -0.529 C8  A1B05 7  
A1B05 O   O1  O 0 1 N N N N N N 9.637  15.490 23.628 0.893  -2.024 0.249  O   A1B05 8  
A1B05 C3  C6  C 0 1 N N N N N N 9.784  14.553 22.834 1.190  -0.854 0.106  C3  A1B05 9  
A1B05 C2  C7  C 0 1 Y N N N N N 9.147  13.244 23.081 2.612  -0.453 0.061  C2  A1B05 10 
A1B05 C1  C8  C 0 1 Y N N N N N 8.104  12.881 23.943 3.739  -1.293 0.167  C1  A1B05 11 
A1B05 N4  N3  N 0 1 Y N N N N N 9.631  12.133 22.488 3.095  0.771  -0.089 N4  A1B05 12 
A1B05 N   N4  N 0 1 Y N N N N N 8.890  11.166 23.022 4.379  0.708  -0.079 N   A1B05 13 
A1B05 C   C9  C 0 1 N N N N N N 9.130  9.761  22.724 5.267  1.865  -0.219 C   A1B05 14 
A1B05 N2  N5  N 0 1 N N N N N N 10.599 14.613 21.769 0.223  0.077  -0.010 N2  A1B05 15 
A1B05 O1  O2  O 0 1 Y N N N N N 9.175  17.168 18.047 -5.610 0.366  0.470  O1  A1B05 16 
A1B05 H6  H1  H 0 1 N N N N N N 11.181 16.599 22.070 -1.398 -0.801 0.990  H6  A1B05 17 
A1B05 H5  H2  H 0 1 N N N N N N 12.507 15.389 22.135 -1.393 -1.018 -0.777 H5  A1B05 18 
A1B05 H7  H3  H 0 1 N N N N N N 12.770 16.651 20.113 -1.864 1.616  0.692  H7  A1B05 19 
A1B05 H8  H4  H 0 1 N N N N N N 12.168 15.020 19.660 -1.859 1.400  -1.075 H8  A1B05 20 
A1B05 H9  H5  H 0 1 N N N N N N 10.520 15.509 17.622 -4.308 1.751  1.518  H9  A1B05 21 
A1B05 H10 H6  H 0 1 N N N N N N 8.443  18.741 19.290 -6.096 -1.146 -0.986 H10 A1B05 22 
A1B05 H3  H7  H 0 1 N N N N N N 7.528  13.558 24.557 3.743  -2.365 0.299  H3  A1B05 23 
A1B05 H1  H8  H 0 1 N N N N N N 8.430  9.139  23.300 5.489  2.026  -1.274 H1  A1B05 24 
A1B05 H2  H9  H 0 1 N N N N N N 8.979  9.583  21.649 4.779  2.749  0.189  H2  A1B05 25 
A1B05 H   H10 H 0 1 N N N N N N 10.163 9.500  22.997 6.194  1.679  0.323  H   A1B05 26 
A1B05 H4  H11 H 0 1 N N N N N N 10.531 13.908 21.063 0.460  1.011  -0.124 H4  A1B05 27 
# 
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 
A1B05 C  N   SING N N 1  
A1B05 N  N1  SING Y N 2  
A1B05 N1 C1  DOUB Y N 3  
A1B05 C1 C2  SING Y N 4  
A1B05 C2 C3  SING N N 5  
A1B05 C3 O   DOUB N N 6  
A1B05 N2 C3  SING N N 7  
A1B05 C4 N2  SING N N 8  
A1B05 C5 C4  SING N N 9  
A1B05 C6 C5  SING N N 10 
A1B05 C6 C7  DOUB Y N 11 
A1B05 C7 O1  SING Y N 12 
A1B05 O1 C8  SING Y N 13 
A1B05 C8 N3  DOUB Y N 14 
A1B05 N3 C6  SING Y N 15 
A1B05 N4 C2  DOUB Y N 16 
A1B05 N  N4  SING Y N 17 
A1B05 C4 H6  SING N N 18 
A1B05 C4 H5  SING N N 19 
A1B05 C5 H7  SING N N 20 
A1B05 C5 H8  SING N N 21 
A1B05 C7 H9  SING N N 22 
A1B05 C8 H10 SING N N 23 
A1B05 C1 H3  SING N N 24 
A1B05 C  H1  SING N N 25 
A1B05 C  H2  SING N N 26 
A1B05 C  H   SING N N 27 
A1B05 N2 H4  SING N N 28 
# 
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 
A1B05 SMILES           ACDLabs              14.52   "Cn1ncc(n1)C(=O)NCCc1cocn1"                                                                 
A1B05 InChI            InChI                1.06    "InChI=1S/C9H11N5O2/c1-14-12-4-8(13-14)9(15)10-3-2-7-5-16-6-11-7/h4-6H,2-3H2,1H3,(H,10,15)" 
A1B05 InChIKey         InChI                1.06    PBFVVICHKJKWIA-UHFFFAOYSA-N                                                                 
A1B05 SMILES_CANONICAL CACTVS               3.385   "Cn1ncc(n1)C(=O)NCCc2cocn2"                                                                 
A1B05 SMILES           CACTVS               3.385   "Cn1ncc(n1)C(=O)NCCc2cocn2"                                                                 
A1B05 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1ncc(n1)C(=O)NCCc2cocn2"                                                                 
A1B05 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1ncc(n1)C(=O)NCCc2cocn2"                                                                 
# 
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 
A1B05 "SYSTEMATIC NAME" ACDLabs              14.52   "2-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-2H-1,2,3-triazole-4-carboxamide" 
A1B05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methyl-~{N}-[2-(1,3-oxazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B05 "Create component" 2025-03-19 RCSB 
A1B05 "Initial release"  2025-04-02 RCSB 
# 
