data_A1BJ6
# 
_chem_comp.id                                    A1BJ6 
_chem_comp.name                                  "[(3R)-3-(propan-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        274.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJ6 
_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        7HPN 
_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 
A1BJ6 N2  N1  N 0 1 Y N N N N N -44.461 -29.388 4.689  -1.285 -1.751 0.064  N2  A1BJ6 1  
A1BJ6 C3  C1  C 0 1 N N N N N N -42.209 -31.508 -0.580 2.537  -0.182 2.412  C3  A1BJ6 2  
A1BJ6 C6  C2  C 0 1 N N N N N N -45.029 -30.791 0.193  2.572  0.879  -1.290 C6  A1BJ6 3  
A1BJ6 C9  C3  C 0 1 Y N N N N N -45.629 -29.200 4.022  -1.197 -0.425 0.005  C9  A1BJ6 4  
A1BJ6 C12 C4  C 0 1 Y N N N N N -46.848 -29.040 4.788  -2.383 0.323  0.047  C12 A1BJ6 5  
A1BJ6 C14 C5  C 0 1 Y N N N N N -48.860 -28.763 5.923  -4.049 1.839  0.088  C14 A1BJ6 6  
A1BJ6 C1  C6  C 0 1 N N N N N N -42.295 -28.978 -0.358 3.887  1.544  1.210  C1  A1BJ6 7  
A1BJ6 C10 C7  C 0 1 Y N N N N N -44.433 -29.453 6.072  -2.457 -2.352 0.158  C10 A1BJ6 8  
A1BJ6 C11 C8  C 0 1 Y N N N N N -46.646 -29.121 6.209  -3.609 -0.360 0.148  C11 A1BJ6 9  
A1BJ6 C13 C9  C 0 1 Y N N N N N -48.284 -28.794 4.636  -2.712 1.747  0.011  C13 A1BJ6 10 
A1BJ6 C15 C10 C 0 1 N N N N N N -44.235 -29.127 1.888  1.123  -0.784 -0.120 C15 A1BJ6 11 
A1BJ6 C2  C11 C 0 1 N N N N N N -42.428 -30.332 0.407  2.573  0.761  1.207  C2  A1BJ6 12 
A1BJ6 C4  C12 C 0 1 N N R N N N -43.859 -30.471 1.191  2.469  -0.056 -0.082 C4  A1BJ6 13 
A1BJ6 C5  C13 C 0 1 N N N N N N -43.767 -31.622 2.283  3.605  -1.080 -0.131 C5  A1BJ6 14 
A1BJ6 C7  C14 C 0 1 N N N N N N -46.443 -30.775 0.860  1.398  1.862  -1.265 C7  A1BJ6 15 
A1BJ6 C8  C15 C 0 1 N N N N N N -46.705 -29.489 1.717  0.083  1.080  -1.268 C8  A1BJ6 16 
A1BJ6 N1  N2  N 0 1 N N N N N N -45.542 -29.147 2.577  0.033  0.200  -0.094 N1  A1BJ6 17 
A1BJ6 N3  N3  N 0 1 Y N N N N N -45.492 -29.323 6.863  -3.594 -1.691 0.200  N3  A1BJ6 18 
A1BJ6 N4  N4  N 0 1 Y N N N N N -47.864 -28.951 6.831  -4.597 0.586  0.171  N4  A1BJ6 19 
A1BJ6 O1  O1  O 0 1 N N N N N N -42.877 -31.245 3.334  3.506  -1.844 -1.335 O1  A1BJ6 20 
A1BJ6 H6  H1  H 0 1 N N N N N N -42.303 -32.462 -0.041 2.611  0.400  3.331  H6  A1BJ6 21 
A1BJ6 H7  H2  H 0 1 N N N N N N -42.965 -31.462 -1.378 1.601  -0.739 2.410  H7  A1BJ6 22 
A1BJ6 H5  H3  H 0 1 N N N N N N -41.204 -31.434 -1.022 3.375  -0.877 2.354  H5  A1BJ6 23 
A1BJ6 H11 H4  H 0 1 N N N N N N -44.858 -31.790 -0.235 3.510  1.431  -1.244 H11 A1BJ6 24 
A1BJ6 H12 H5  H 0 1 N N N N N N -45.015 -30.040 -0.611 2.537  0.294  -2.209 H12 A1BJ6 25 
A1BJ6 H19 H6  H 0 1 N N N N N N -49.906 -28.616 6.148  -4.609 2.763  0.086  H19 A1BJ6 26 
A1BJ6 H1  H7  H 0 1 N N N N N N -42.450 -28.144 0.342  3.998  2.063  2.162  H1  A1BJ6 27 
A1BJ6 H3  H8  H 0 1 N N N N N N -41.290 -28.904 -0.800 4.721  0.855  1.073  H3  A1BJ6 28 
A1BJ6 H2  H9  H 0 1 N N N N N N -43.051 -28.932 -1.156 3.879  2.271  0.398  H2  A1BJ6 29 
A1BJ6 H17 H10 H 0 1 N N N N N N -43.476 -29.622 6.544  -2.484 -3.431 0.203  H17 A1BJ6 30 
A1BJ6 H18 H11 H 0 1 N N N N N N -48.810 -28.660 3.702  -2.013 2.567  -0.064 H18 A1BJ6 31 
A1BJ6 H22 H12 H 0 1 N N N N N N -43.457 -28.894 2.630  1.055  -1.376 -1.032 H22 A1BJ6 32 
A1BJ6 H21 H13 H 0 1 N N N N N N -44.260 -28.337 1.123  1.041  -1.440 0.747  H21 A1BJ6 33 
A1BJ6 H4  H14 H 0 1 N N N N N N -41.635 -30.372 1.169  1.735  1.456  1.265  H4  A1BJ6 34 
A1BJ6 H9  H15 H 0 1 N N N N N N -44.767 -31.803 2.703  4.563  -0.561 -0.108 H9  A1BJ6 35 
A1BJ6 H8  H16 H 0 1 N N N N N N -43.397 -32.543 1.808  3.531  -1.746 0.729  H8  A1BJ6 36 
A1BJ6 H13 H17 H 0 1 N N N N N N -47.204 -30.829 0.068  1.455  2.475  -0.366 H13 A1BJ6 37 
A1BJ6 H14 H18 H 0 1 N N N N N N -46.532 -31.655 1.514  1.442  2.503  -2.146 H14 A1BJ6 38 
A1BJ6 H16 H19 H 0 1 N N N N N N -46.906 -28.646 1.040  -0.754 1.776  -1.236 H16 A1BJ6 39 
A1BJ6 H15 H20 H 0 1 N N N N N N -47.582 -29.662 2.358  0.020  0.478  -2.175 H15 A1BJ6 40 
A1BJ6 H20 H21 H 0 1 N N N N N N -47.999 -28.964 7.822  -5.547 0.397  0.236  H20 A1BJ6 41 
A1BJ6 H10 H22 H 0 1 N N N N N N -42.833 -31.942 3.978  4.196  -2.514 -1.433 H10 A1BJ6 42 
# 
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 
A1BJ6 C3  C2  SING N N 1  
A1BJ6 C1  C2  SING N N 2  
A1BJ6 C6  C7  SING N N 3  
A1BJ6 C6  C4  SING N N 4  
A1BJ6 C2  C4  SING N N 5  
A1BJ6 C7  C8  SING N N 6  
A1BJ6 C4  C15 SING N N 7  
A1BJ6 C4  C5  SING N N 8  
A1BJ6 C8  N1  SING N N 9  
A1BJ6 C15 N1  SING N N 10 
A1BJ6 C5  O1  SING N N 11 
A1BJ6 N1  C9  SING N N 12 
A1BJ6 C9  N2  DOUB Y N 13 
A1BJ6 C9  C12 SING Y N 14 
A1BJ6 C13 C12 SING Y N 15 
A1BJ6 C13 C14 DOUB Y N 16 
A1BJ6 N2  C10 SING Y N 17 
A1BJ6 C12 C11 DOUB Y N 18 
A1BJ6 C14 N4  SING Y N 19 
A1BJ6 C10 N3  DOUB Y N 20 
A1BJ6 C11 N4  SING Y N 21 
A1BJ6 C11 N3  SING Y N 22 
A1BJ6 C3  H6  SING N N 23 
A1BJ6 C3  H7  SING N N 24 
A1BJ6 C3  H5  SING N N 25 
A1BJ6 C6  H11 SING N N 26 
A1BJ6 C6  H12 SING N N 27 
A1BJ6 C14 H19 SING N N 28 
A1BJ6 C1  H1  SING N N 29 
A1BJ6 C1  H3  SING N N 30 
A1BJ6 C1  H2  SING N N 31 
A1BJ6 C10 H17 SING N N 32 
A1BJ6 C13 H18 SING N N 33 
A1BJ6 C15 H22 SING N N 34 
A1BJ6 C15 H21 SING N N 35 
A1BJ6 C2  H4  SING N N 36 
A1BJ6 C5  H9  SING N N 37 
A1BJ6 C5  H8  SING N N 38 
A1BJ6 C7  H13 SING N N 39 
A1BJ6 C7  H14 SING N N 40 
A1BJ6 C8  H16 SING N N 41 
A1BJ6 C8  H15 SING N N 42 
A1BJ6 N4  H20 SING N N 43 
A1BJ6 O1  H10 SING N N 44 
# 
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 
A1BJ6 SMILES           ACDLabs              14.52   "CC(C)C1(CCCN(C1)c1ncnc2[NH]ccc12)CO"                                                                                                    
A1BJ6 InChI            InChI                1.06    "InChI=1S/C15H22N4O/c1-11(2)15(9-20)5-3-7-19(8-15)14-12-4-6-16-13(12)17-10-18-14/h4,6,10-11,20H,3,5,7-9H2,1-2H3,(H,16,17,18)/t15-/m1/s1" 
A1BJ6 InChIKey         InChI                1.06    BFQSYHGYWCIKID-OAHLLOKOSA-N                                                                                                              
A1BJ6 SMILES_CANONICAL CACTVS               3.385   "CC(C)[C@]1(CO)CCCN(C1)c2ncnc3[nH]ccc23"                                                                                                 
A1BJ6 SMILES           CACTVS               3.385   "CC(C)[C]1(CO)CCCN(C1)c2ncnc3[nH]ccc23"                                                                                                  
A1BJ6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)[C@@]1(CCCN(C1)c2c3cc[nH]c3ncn2)CO"                                                                                                
A1BJ6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)C1(CCCN(C1)c2c3cc[nH]c3ncn2)CO"                                                                                                    
# 
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 
A1BJ6 "SYSTEMATIC NAME" ACDLabs              14.52   "[(3R)-3-(propan-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol"     
A1BJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{R})-3-propan-2-yl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJ6 "Create component" 2024-12-09 RCSB 
A1BJ6 "Initial release"  2025-08-20 RCSB 
# 
