data_A1B1O
# 
_chem_comp.id                                    A1B1O 
_chem_comp.name                                  "(1R)-1-(1-methyl-1H-indazol-3-yl)-N-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O" 
_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                        280.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1O 
_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        7I3G 
_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 
A1B1O N1  N1  N 0 1 Y N N N N N 11.085 15.365 18.318 5.106  -0.024 -0.612 N1  A1B1O 1  
A1B1O N3  N2  N 0 1 Y N N N N N 10.296 10.150 23.304 -3.355 -1.228 0.895  N3  A1B1O 2  
A1B1O C4  C1  C 0 1 N N N N N N 12.875 15.007 20.045 3.121  -0.678 0.837  C4  A1B1O 3  
A1B1O C5  C2  C 0 1 Y N N N N N 11.639 15.683 19.544 4.456  -0.035 0.565  C5  A1B1O 4  
A1B1O C6  C3  C 0 1 Y N N N N N 10.906 16.654 20.107 5.212  0.630  1.454  C6  A1B1O 5  
A1B1O C7  C4  C 0 1 Y N N N N N 10.070 16.145 18.224 6.227  0.623  -0.465 C7  A1B1O 6  
A1B1O C8  C5  C 0 1 Y N N N N N 10.915 12.195 23.459 -1.603 -0.411 -0.186 C8  A1B1O 7  
A1B1O C10 C6  C 0 1 Y N N N N N 9.447  10.665 24.236 -3.748 0.026  0.505  C10 A1B1O 8  
A1B1O C13 C7  C 0 1 Y N N N N N 8.025  12.232 25.995 -3.935 2.584  -0.543 C13 A1B1O 9  
A1B1O C15 C8  C 0 1 Y N N N N N 9.795  12.017 24.378 -2.663 0.593  -0.191 C15 A1B1O 10 
A1B1O C   C9  C 0 1 N N N N N N 11.468 15.372 25.024 -0.150 -1.671 -3.055 C   A1B1O 11 
A1B1O C1  C10 C 0 1 N N N N N N 11.592 14.470 24.265 -0.190 -1.048 -2.060 C1  A1B1O 12 
A1B1O C2  C11 C 0 1 N N R N N N 11.828 13.388 23.290 -0.241 -0.267 -0.814 C2  A1B1O 13 
A1B1O C14 C12 C 0 1 Y N N N N N 9.065  12.799 25.270 -2.775 1.886  -0.714 C14 A1B1O 14 
A1B1O C12 C13 C 0 1 Y N N N N N 7.707  10.888 25.848 -5.005 2.024  0.143  C12 A1B1O 15 
A1B1O C11 C14 C 0 1 Y N N N N N 8.418  10.084 24.969 -4.919 0.763  0.663  C11 A1B1O 16 
A1B1O C9  C15 C 0 1 N N N N N N 10.425 8.767  22.872 -4.174 -2.178 1.651  C9  A1B1O 17 
A1B1O N2  N3  N 0 1 Y N N N N N 11.163 11.095 22.827 -2.049 -1.456 0.450  N2  A1B1O 18 
A1B1O N   N4  N 0 1 N N N N N N 11.745 13.881 21.917 0.782  -0.763 0.117  N   A1B1O 19 
A1B1O C3  C16 C 0 1 N N N N N N 12.838 14.786 21.546 2.084  -0.137 -0.149 C3  A1B1O 20 
A1B1O O   O1  O 0 1 Y N N N N N 9.877  16.976 19.267 6.319  1.041  0.805  O   A1B1O 21 
A1B1O H5  H1  H 0 1 N N N N N N 13.746 15.633 19.800 3.206  -1.758 0.719  H5  A1B1O 22 
A1B1O H6  H2  H 0 1 N N N N N N 12.973 14.032 19.545 2.808  -0.447 1.856  H6  A1B1O 23 
A1B1O H7  H3  H 0 1 N N N N N N 11.097 17.108 21.068 4.976  0.804  2.494  H7  A1B1O 24 
A1B1O H8  H4  H 0 1 N N N N N N 9.414  16.136 17.366 6.960  0.796  -1.238 H8  A1B1O 25 
A1B1O H14 H5  H 0 1 N N N N N N 7.457  12.843 26.681 -4.023 3.582  -0.946 H14 A1B1O 26 
A1B1O H1  H6  H 0 1 N N N N N N 11.357 16.179 25.703 -0.114 -2.228 -3.944 H1  A1B1O 27 
A1B1O H   H7  H 0 1 N N N N N N 12.855 13.027 23.448 -0.052 0.783  -1.035 H   A1B1O 28 
A1B1O H15 H8  H 0 1 N N N N N N 9.307  13.844 25.398 -1.948 2.329  -1.249 H15 A1B1O 29 
A1B1O H13 H9  H 0 1 N N N N N N 6.898  10.464 26.424 -5.915 2.592  0.269  H13 A1B1O 30 
A1B1O H12 H10 H 0 1 N N N N N N 8.179  9.037  24.857 -5.758 0.338  1.194  H12 A1B1O 31 
A1B1O H10 H11 H 0 1 N N N N N N 11.267 8.679  22.170 -4.740 -2.801 0.958  H10 A1B1O 32 
A1B1O H9  H12 H 0 1 N N N N N N 10.608 8.125  23.747 -3.529 -2.809 2.262  H9  A1B1O 33 
A1B1O H11 H13 H 0 1 N N N N N N 9.497  8.451  22.373 -4.864 -1.632 2.294  H11 A1B1O 34 
A1B1O H16 H14 H 0 1 N N N N N N 11.762 13.096 21.298 0.500  -0.619 1.075  H16 A1B1O 35 
A1B1O H3  H16 H 0 1 N N N N N N 12.690 15.753 22.049 1.998  0.943  -0.031 H3  A1B1O 36 
A1B1O H4  H17 H 0 1 N N N N N N 13.794 14.347 21.869 2.397  -0.367 -1.168 H4  A1B1O 37 
# 
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 
A1B1O C1  C   TRIP N N 1  
A1B1O C2  C1  SING N N 2  
A1B1O N   C2  SING N N 3  
A1B1O C3  N   SING N N 4  
A1B1O C4  C3  SING N N 5  
A1B1O C5  C4  SING N N 6  
A1B1O C5  C6  DOUB Y N 7  
A1B1O C6  O   SING Y N 8  
A1B1O O   C7  SING Y N 9  
A1B1O C7  N1  DOUB Y N 10 
A1B1O N1  C5  SING Y N 11 
A1B1O C8  C2  SING N N 12 
A1B1O C8  N2  DOUB Y N 13 
A1B1O N2  N3  SING Y N 14 
A1B1O C9  N3  SING N N 15 
A1B1O N3  C10 SING Y N 16 
A1B1O C10 C11 DOUB Y N 17 
A1B1O C11 C12 SING Y N 18 
A1B1O C12 C13 DOUB Y N 19 
A1B1O C13 C14 SING Y N 20 
A1B1O C14 C15 DOUB Y N 21 
A1B1O C15 C8  SING Y N 22 
A1B1O C10 C15 SING Y N 23 
A1B1O C4  H5  SING N N 24 
A1B1O C4  H6  SING N N 25 
A1B1O C6  H7  SING N N 26 
A1B1O C7  H8  SING N N 27 
A1B1O C13 H14 SING N N 28 
A1B1O C   H1  SING N N 29 
A1B1O C2  H   SING N N 30 
A1B1O C14 H15 SING N N 31 
A1B1O C12 H13 SING N N 32 
A1B1O C11 H12 SING N N 33 
A1B1O C9  H10 SING N N 34 
A1B1O C9  H9  SING N N 35 
A1B1O C9  H11 SING N N 36 
A1B1O N   H16 SING N N 37 
A1B1O C3  H3  SING N N 38 
A1B1O C3  H4  SING N N 39 
# 
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 
A1B1O SMILES           ACDLabs              14.52   "Cn1nc(C(NCCc2cocn2)C#C)c2ccccc21"                                                                                 
A1B1O InChI            InChI                1.06    "InChI=1S/C16H16N4O/c1-3-14(17-9-8-12-10-21-11-18-12)16-13-6-4-5-7-15(13)20(2)19-16/h1,4-7,10-11,14,17H,8-9H2,2H3" 
A1B1O InChIKey         InChI                1.06    MQYDMMMAXHURPN-UHFFFAOYSA-N                                                                                        
A1B1O SMILES_CANONICAL CACTVS               3.385   "Cn1nc([C@H](NCCc2cocn2)C#C)c3ccccc13"                                                                             
A1B1O SMILES           CACTVS               3.385   "Cn1nc([CH](NCCc2cocn2)C#C)c3ccccc13"                                                                              
A1B1O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)[C@H](C#C)NCCc3cocn3"                                                                             
A1B1O SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(C#C)NCCc3cocn3"                                                                                 
# 
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 
A1B1O "SYSTEMATIC NAME" ACDLabs              14.52   "(1R)-1-(1-methyl-1H-indazol-3-yl)-N-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-amine"   
A1B1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S})-1-(1-methylindazol-3-yl)-~{N}-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-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 
A1B1O "Create component" 2025-03-19 RCSB 
A1B1O "Initial release"  2025-04-02 RCSB 
# 
