data_A1BI5
# 
_chem_comp.id                                    A1BI5 
_chem_comp.name                                  "(7P,8S)-7-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl][1,2,4]triazolo[1,5-a]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-04 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        252.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BI5 
_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        9EKP 
_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 
A1BI5 C4  C1  C 0 1 Y N N N N N 18.274 -13.206 -6.554 -2.246 -0.415 -0.353 C4  A1BI5 1  
A1BI5 C5  C2  C 0 1 Y N N N N N 16.927 -13.292 -6.273 -2.652 0.487  0.625  C5  A1BI5 2  
A1BI5 C7  C3  C 0 1 Y N N N N N 16.459 -13.586 -5.008 -1.698 1.031  1.485  C7  A1BI5 3  
A1BI5 C8  C4  C 0 1 Y N N N N N 17.386 -13.805 -3.997 -0.372 0.686  1.363  C8  A1BI5 4  
A1BI5 C10 C5  C 0 1 Y N N N N N 19.741 -14.023 -3.174 1.454  -0.583 0.239  C10 A1BI5 5  
A1BI5 C15 C6  C 0 1 Y N N N N N 20.311 -14.046 -0.821 3.700  -0.003 -0.250 C15 A1BI5 6  
A1BI5 C17 C7  C 0 1 Y N N N N N 18.644 -13.029 -0.067 3.531  2.114  -0.707 C17 A1BI5 7  
A1BI5 C1  C8  C 0 1 N N N N N N 16.787 -11.081 -8.514 -5.820 0.137  -0.955 C1  A1BI5 8  
A1BI5 C2  C9  C 0 1 N N S N N N 16.997 -12.568 -8.441 -4.617 -0.370 -0.157 C2  A1BI5 9  
A1BI5 C3  C10 C 0 1 N N N N N N 18.429 -12.955 -8.028 -3.491 -0.846 -1.105 C3  A1BI5 10 
A1BI5 O6  O1  O 0 1 N N N N N N 16.122 -13.108 -7.379 -3.994 0.706  0.564  O6  A1BI5 11 
A1BI5 C9  C11 C 0 1 Y N N N N N 18.762 -13.728 -4.247 0.031  -0.215 0.374  C9  A1BI5 12 
A1BI5 C11 C12 C 0 1 Y N N N N N 20.971 -14.622 -3.376 1.872  -1.881 0.469  C11 A1BI5 13 
A1BI5 C12 C13 C 0 1 Y N N N N N 21.807 -14.902 -2.288 3.224  -2.191 0.325  C12 A1BI5 14 
A1BI5 N13 N1  N 0 1 Y N N N N N 21.511 -14.633 -1.029 4.088  -1.263 -0.024 N13 A1BI5 15 
A1BI5 N14 N2  N 0 1 Y N N N N N 19.449 -13.741 -1.844 2.387  0.351  -0.123 N14 A1BI5 16 
A1BI5 N16 N3  N 0 1 Y N N N N N 19.810 -13.601 0.327  4.368  1.090  -0.605 N16 A1BI5 17 
A1BI5 N18 N4  N 0 1 Y N N N N N 18.355 -13.073 -1.350 2.313  1.717  -0.427 N18 A1BI5 18 
A1BI5 C19 C14 C 0 1 Y N N N N N 19.197 -13.421 -5.533 -0.924 -0.764 -0.486 C19 A1BI5 19 
A1BI5 H1  H1  H 0 1 N N N N N N 15.399 -13.644 -4.809 -2.002 1.729  2.252  H1  A1BI5 20 
A1BI5 H2  H2  H 0 1 N N N N N N 17.040 -14.039 -3.001 0.359  1.112  2.034  H2  A1BI5 21 
A1BI5 H3  H3  H 0 1 N N N N N N 17.981 -12.557 0.643  3.810  3.121  -0.981 H3  A1BI5 22 
A1BI5 H4  H4  H 0 1 N N N N N N 15.749 -10.871 -8.813 -6.204 -0.667 -1.583 H4  A1BI5 23 
A1BI5 H5  H5  H 0 1 N N N N N N 16.982 -10.634 -7.528 -6.600 0.466  -0.268 H5  A1BI5 24 
A1BI5 H6  H6  H 0 1 N N N N N N 17.476 -10.649 -9.255 -5.512 0.973  -1.583 H6  A1BI5 25 
A1BI5 H7  H7  H 0 1 N N N N N N 16.755 -13.031 -9.409 -4.915 -1.171 0.521  H7  A1BI5 26 
A1BI5 H8  H8  H 0 1 N N N N N N 18.765 -13.861 -8.554 -3.556 -0.343 -2.070 H8  A1BI5 27 
A1BI5 H9  H9  H 0 1 N N N N N N 19.136 -12.135 -8.221 -3.517 -1.928 -1.228 H9  A1BI5 28 
A1BI5 H10 H10 H 0 1 N N N N N N 21.288 -14.875 -4.377 1.162  -2.643 0.756  H10 A1BI5 29 
A1BI5 H11 H11 H 0 1 N N N N N N 22.759 -15.370 -2.492 3.565  -3.201 0.502  H11 A1BI5 30 
A1BI5 H12 H12 H 0 1 N N N N N N 20.255 -13.349 -5.740 -0.623 -1.462 -1.254 H12 A1BI5 31 
# 
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 
A1BI5 C1  C2  SING N N 1  
A1BI5 C2  C3  SING N N 2  
A1BI5 C2  O6  SING N N 3  
A1BI5 C3  C4  SING N N 4  
A1BI5 O6  C5  SING N N 5  
A1BI5 C4  C5  DOUB Y N 6  
A1BI5 C4  C19 SING Y N 7  
A1BI5 C5  C7  SING Y N 8  
A1BI5 C19 C9  DOUB Y N 9  
A1BI5 C7  C8  DOUB Y N 10 
A1BI5 C9  C8  SING Y N 11 
A1BI5 C9  C10 SING N N 12 
A1BI5 C11 C10 DOUB Y N 13 
A1BI5 C11 C12 SING Y N 14 
A1BI5 C10 N14 SING Y N 15 
A1BI5 C12 N13 DOUB Y N 16 
A1BI5 N14 N18 SING Y N 17 
A1BI5 N14 C15 SING Y N 18 
A1BI5 N18 C17 DOUB Y N 19 
A1BI5 N13 C15 SING Y N 20 
A1BI5 C15 N16 DOUB Y N 21 
A1BI5 C17 N16 SING Y N 22 
A1BI5 C7  H1  SING N N 23 
A1BI5 C8  H2  SING N N 24 
A1BI5 C17 H3  SING N N 25 
A1BI5 C1  H4  SING N N 26 
A1BI5 C1  H5  SING N N 27 
A1BI5 C1  H6  SING N N 28 
A1BI5 C2  H7  SING N N 29 
A1BI5 C3  H8  SING N N 30 
A1BI5 C3  H9  SING N N 31 
A1BI5 C11 H10 SING N N 32 
A1BI5 C12 H11 SING N N 33 
A1BI5 C19 H12 SING N N 34 
# 
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 
A1BI5 SMILES           ACDLabs              14.52   "CC1Cc2cc(ccc2O1)c1ccnc2ncnn21"                                                                              
A1BI5 InChI            InChI                1.06    "InChI=1S/C14H12N4O/c1-9-6-11-7-10(2-3-13(11)19-9)12-4-5-15-14-16-8-17-18(12)14/h2-5,7-9H,6H2,1H3/t9-/m0/s1" 
A1BI5 InChIKey         InChI                1.06    BPKWKBIVZRWWQO-VIFPVBQESA-N                                                                                  
A1BI5 SMILES_CANONICAL CACTVS               3.385   "C[C@H]1Cc2cc(ccc2O1)c3ccnc4ncnn34"                                                                          
A1BI5 SMILES           CACTVS               3.385   "C[CH]1Cc2cc(ccc2O1)c3ccnc4ncnn34"                                                                           
A1BI5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1Cc2cc(ccc2O1)c3ccnc4n3ncn4"                                                                          
A1BI5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1Cc2cc(ccc2O1)c3ccnc4n3ncn4"                                                                              
# 
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 
A1BI5 "SYSTEMATIC NAME" ACDLabs              14.52   "(7P,8S)-7-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl][1,2,4]triazolo[1,5-a]pyrimidine" 
A1BI5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-[(2~{S})-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BI5 "Create component" 2024-12-04 RCSB 
A1BI5 "Initial release"  2025-12-10 RCSB 
# 
