data_A1BJZ
# 
_chem_comp.id                                    A1BJZ 
_chem_comp.name                                  "3-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-en-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N3 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                        203.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJZ 
_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        7HQI 
_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 
A1BJZ N2  N1  N 0 1 Y N N N N N -44.993 -29.029 6.590 -2.552 -1.370 -0.264 N2  A1BJZ 1  
A1BJZ C3  C1  C 0 1 N N N N N N -46.295 -31.400 1.837 2.306  0.001  0.639  C3  A1BJZ 2  
A1BJZ C6  C2  C 0 1 Y N N N N N -44.004 -29.171 5.698 -1.822 -2.465 -0.242 C6  A1BJZ 3  
A1BJZ C9  C3  C 0 1 Y N N N N N -48.027 -29.789 4.684 -0.274 1.310  0.241  C9  A1BJZ 4  
A1BJZ C1  C4  C 0 1 N N N N N N -44.762 -29.469 1.369 2.296  -2.418 0.208  C1  A1BJZ 5  
A1BJZ C10 C5  C 0 1 Y N N N N N -48.498 -29.499 5.979 -1.431 1.985  0.131  C10 A1BJZ 6  
A1BJZ C11 C6  C 0 1 N N N N N N -49.877 -29.459 6.609 -1.571 3.483  0.219  C11 A1BJZ 7  
A1BJZ C2  C7  C 0 1 N N N N N N -45.449 -30.174 2.301 1.602  -1.291 0.313  C2  A1BJZ 8  
A1BJZ C4  C8  C 0 1 N N N N N N -45.436 -32.740 1.789 2.643  0.739  -0.658 C4  A1BJZ 9  
A1BJZ C5  C9  C 0 1 Y N N N N N -45.388 -29.778 3.809 0.141  -1.304 0.111  C5  A1BJZ 10 
A1BJZ C7  C10 C 0 1 Y N N N N N -46.237 -29.277 6.051 -1.990 -0.175 -0.101 C7  A1BJZ 11 
A1BJZ C8  C11 C 0 1 Y N N N N N -46.545 -29.658 4.679 -0.596 -0.106 0.096  C8  A1BJZ 12 
A1BJZ N1  N2  N 0 1 Y N N N N N -44.163 -29.528 4.356 -0.516 -2.451 -0.061 N1  A1BJZ 13 
A1BJZ N3  N3  N 0 1 Y N N N N N -47.406 -29.216 6.698 -2.464 1.109  -0.074 N3  A1BJZ 14 
A1BJZ O1  O1  O 0 1 N N N N N N -45.751 -33.521 0.652 3.311  1.964  -0.350 O1  A1BJZ 15 
A1BJZ H4  H1  H 0 1 N N N N N N -46.691 -31.197 0.831 1.656  0.624  1.253  H4  A1BJZ 16 
A1BJZ H3  H2  H 0 1 N N N N N N -47.131 -31.540 2.539 3.225  -0.214 1.184  H3  A1BJZ 17 
A1BJZ H8  H3  H 0 1 N N N N N N -42.997 -28.994 6.046 -2.315 -3.417 -0.379 H8  A1BJZ 18 
A1BJZ H9  H4  H 0 1 N N N N N N -48.639 -30.061 3.837 0.706  1.733  0.405  H9  A1BJZ 19 
A1BJZ H2  H5  H 0 1 N N N N N N -44.163 -28.621 1.667 1.806  -3.328 -0.105 H2  A1BJZ 20 
A1BJZ H1  H6  H 0 1 N N N N N N -44.814 -29.755 0.329 3.352  -2.425 0.435  H1  A1BJZ 21 
A1BJZ H11 H7  H 0 1 N N N N N N -50.122 -30.450 7.019 -1.466 3.917  -0.776 H11 A1BJZ 22 
A1BJZ H10 H8  H 0 1 N N N N N N -49.889 -28.714 7.418 -2.552 3.733  0.622  H10 A1BJZ 23 
A1BJZ H12 H9  H 0 1 N N N N N N -50.620 -29.184 5.846 -0.796 3.882  0.873  H12 A1BJZ 24 
A1BJZ H5  H10 H 0 1 N N N N N N -45.643 -33.329 2.695 3.293  0.116  -1.273 H5  A1BJZ 25 
A1BJZ H6  H11 H 0 1 N N N N N N -44.368 -32.478 1.757 1.724  0.953  -1.204 H6  A1BJZ 26 
A1BJZ H13 H12 H 0 1 N N N N N N -47.461 -28.972 7.666 -3.394 1.361  -0.184 H13 A1BJZ 27 
A1BJZ H7  H13 H 0 1 N N N N N N -45.223 -34.311 0.653 3.555  2.485  -1.127 H7  A1BJZ 28 
# 
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 
A1BJZ O1  C4  SING N N 1  
A1BJZ C1  C2  DOUB N N 2  
A1BJZ C4  C3  SING N N 3  
A1BJZ C3  C2  SING N N 4  
A1BJZ C2  C5  SING N N 5  
A1BJZ C5  N1  DOUB Y N 6  
A1BJZ C5  C8  SING Y N 7  
A1BJZ N1  C6  SING Y N 8  
A1BJZ C8  C9  SING Y N 9  
A1BJZ C8  C7  DOUB Y N 10 
A1BJZ C9  C10 DOUB Y N 11 
A1BJZ C6  N2  DOUB Y N 12 
A1BJZ C10 C11 SING N N 13 
A1BJZ C10 N3  SING Y N 14 
A1BJZ C7  N2  SING Y N 15 
A1BJZ C7  N3  SING Y N 16 
A1BJZ C3  H4  SING N N 17 
A1BJZ C3  H3  SING N N 18 
A1BJZ C6  H8  SING N N 19 
A1BJZ C9  H9  SING N N 20 
A1BJZ C1  H2  SING N N 21 
A1BJZ C1  H1  SING N N 22 
A1BJZ C11 H11 SING N N 23 
A1BJZ C11 H10 SING N N 24 
A1BJZ C11 H12 SING N N 25 
A1BJZ C4  H5  SING N N 26 
A1BJZ C4  H6  SING N N 27 
A1BJZ N3  H13 SING N N 28 
A1BJZ O1  H7  SING N N 29 
# 
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 
A1BJZ SMILES           ACDLabs              14.52   "C=C(CCO)c1ncnc2[NH]c(C)cc12"                                                                    
A1BJZ InChI            InChI                1.06    "InChI=1S/C11H13N3O/c1-7(3-4-15)10-9-5-8(2)14-11(9)13-6-12-10/h5-6,15H,1,3-4H2,2H3,(H,12,13,14)" 
A1BJZ InChIKey         InChI                1.06    JCVNBIAIOPLKDD-UHFFFAOYSA-N                                                                      
A1BJZ SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]c2ncnc(C(=C)CCO)c2c1"                                                                    
A1BJZ SMILES           CACTVS               3.385   "Cc1[nH]c2ncnc(C(=C)CCO)c2c1"                                                                    
A1BJZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(ncnc2[nH]1)C(=C)CCO"                                                                    
A1BJZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(ncnc2[nH]1)C(=C)CCO"                                                                    
# 
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 
A1BJZ "SYSTEMATIC NAME" ACDLabs              14.52   "3-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-en-1-ol"    
A1BJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(6-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-en-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJZ "Create component" 2024-12-09 RCSB 
A1BJZ "Initial release"  2025-08-20 RCSB 
# 
