data_A1A8J
# 
_chem_comp.id                                    A1A8J 
_chem_comp.name                                  "2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-20 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        320.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8J 
_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        7HDL 
_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 
A1A8J N2  N1  N 0 1 Y N N N N N 14.934 0.191  4.319  -1.484 0.394  -1.503 N2  A1A8J 1  
A1A8J C3  C1  C 0 1 N N N N N N 15.199 0.455  -0.009 0.089  -2.874 -0.708 C3  A1A8J 2  
A1A8J C6  C2  C 0 1 Y N N N N N 15.029 1.376  3.622  -1.786 -0.043 -0.285 C6  A1A8J 3  
A1A8J C9  C3  C 0 1 Y N N N N N 15.278 2.574  4.378  -2.940 0.459  0.336  C9  A1A8J 4  
A1A8J C12 C4  C 0 1 N N N N N N 13.246 -1.672 0.348  1.499  0.510  0.590  C12 A1A8J 5  
A1A8J C14 C5  C 0 1 Y N N N N N 12.355 -1.426 -1.936 3.612  2.048  0.895  C14 A1A8J 6  
A1A8J C17 C6  C 0 1 Y N N N N N 10.990 0.905  -1.020 4.955  0.189  -0.643 C17 A1A8J 7  
A1A8J C19 C7  C 0 1 N N N N N N 12.139 0.305  1.297  2.670  -1.110 -0.749 C19 A1A8J 8  
A1A8J C1  C8  C 0 1 N N N N N N 13.374 -0.646 1.499  1.472  -0.988 0.217  C1  A1A8J 9  
A1A8J C10 C9  C 0 1 Y N N N N N 15.468 4.005  4.176  -3.600 0.246  1.623  C10 A1A8J 10 
A1A8J C11 C10 C 0 1 Y N N N N N 15.647 4.606  5.427  -4.690 1.031  1.635  C11 A1A8J 11 
A1A8J C13 C11 C 0 1 Y N N N N N 12.426 -0.950 -0.606 2.942  0.935  0.417  C13 A1A8J 12 
A1A8J C15 C12 C 0 1 Y N N N N N 11.543 -0.650 -2.783 4.950  2.231  0.604  C15 A1A8J 13 
A1A8J C16 C13 C 0 1 Y N N N N N 10.889 0.460  -2.356 5.623  1.301  -0.166 C16 A1A8J 14 
A1A8J C18 C14 C 0 1 Y N N N N N 11.785 0.167  -0.154 3.614  0.004  -0.353 C18 A1A8J 15 
A1A8J C2  C15 C 0 1 N N R N N N 14.811 0.022  1.427  0.164  -1.349 -0.490 C2  A1A8J 16 
A1A8J C4  C16 C 0 1 N N N N N N 14.852 1.915  -0.088 -1.408 -3.191 -0.448 C4  A1A8J 17 
A1A8J C5  C17 C 0 1 N N N N N N 14.995 2.417  1.345  -1.747 -2.193 0.687  C5  A1A8J 18 
A1A8J C7  C18 C 0 1 Y N N N N N 15.045 0.181  5.680  -2.249 1.279  -2.118 C7  A1A8J 19 
A1A8J C8  C19 C 0 1 Y N N N N N 15.362 2.403  5.780  -3.724 1.400  -0.356 C8  A1A8J 20 
A1A8J N1  N2  N 0 1 N N N N N N 14.902 1.269  2.258  -0.984 -0.971 0.355  N1  A1A8J 21 
A1A8J N3  N3  N 0 1 Y N N N N N 15.254 1.235  6.467  -3.338 1.777  -1.575 N3  A1A8J 22 
A1A8J N4  N4  N 0 1 Y N N N N N 15.585 3.610  6.407  -4.775 1.726  0.456  N4  A1A8J 23 
A1A8J O1  O1  O 0 1 N N N N N N 13.296 -1.299 2.756  1.667  -1.803 1.374  O1  A1A8J 24 
A1A8J H3  H1  H 0 1 N N N N N N 14.626 -0.118 -0.753 0.365  -3.132 -1.730 H3  A1A8J 25 
A1A8J H4  H2  H 0 1 N N N N N N 16.275 0.305  -0.180 0.725  -3.398 0.006  H4  A1A8J 26 
A1A8J H13 H3  H 0 1 N N N N N N 12.749 -2.593 0.686  0.854  1.078  -0.081 H13 A1A8J 27 
A1A8J H14 H4  H 0 1 N N N N N N 14.229 -1.921 -0.077 1.184  0.648  1.624  H14 A1A8J 28 
A1A8J H15 H5  H 0 1 N N N N N N 12.879 -2.309 -2.272 3.088  2.776  1.496  H15 A1A8J 29 
A1A8J H18 H6  H 0 1 N N N N N N 10.467 1.788  -0.684 5.482  -0.538 -1.244 H18 A1A8J 30 
A1A8J H20 H7  H 0 1 N N N N N N 12.408 1.345  1.533  3.155  -2.079 -0.628 H20 A1A8J 31 
A1A8J H19 H8  H 0 1 N N N N N N 11.299 -0.010 1.933  2.339  -0.979 -1.780 H19 A1A8J 32 
A1A8J H10 H9  H 0 1 N N N N N N 15.470 4.514  3.224  -3.274 -0.415 2.412  H10 A1A8J 33 
A1A8J H11 H10 H 0 1 N N N N N N 15.806 5.659  5.605  -5.395 1.103  2.450  H11 A1A8J 34 
A1A8J H16 H11 H 0 1 N N N N N N 11.436 -0.950 -3.815 5.470  3.101  0.978  H16 A1A8J 35 
A1A8J H17 H12 H 0 1 N N N N N N 10.278 1.015  -3.053 6.669  1.443  -0.394 H17 A1A8J 36 
A1A8J H1  H13 H 0 1 N N N N N N 15.549 -0.710 1.786  0.107  -0.834 -1.449 H1  A1A8J 37 
A1A8J H5  H14 H 0 1 N N N N N N 15.546 2.444  -0.757 -2.009 -2.991 -1.336 H5  A1A8J 38 
A1A8J H6  H15 H 0 1 N N N N N N 13.821 2.051  -0.447 -1.537 -4.220 -0.115 H6  A1A8J 39 
A1A8J H8  H16 H 0 1 N N N N N N 15.970 2.910  1.469  -2.816 -1.981 0.699  H8  A1A8J 40 
A1A8J H7  H17 H 0 1 N N N N N N 14.191 3.134  1.568  -1.426 -2.591 1.650  H7  A1A8J 41 
A1A8J H9  H18 H 0 1 N N N N N N 14.954 -0.778 6.167  -1.967 1.607  -3.108 H9  A1A8J 42 
A1A8J H12 H19 H 0 1 N N N N N N 15.685 3.749  7.392  -5.477 2.356  0.231  H12 A1A8J 43 
A1A8J H2  H20 H 0 1 N N N N N N 13.376 -0.657 3.452  2.504  -1.642 1.832  H2  A1A8J 44 
# 
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 
A1A8J C15 C16 DOUB Y N 1  
A1A8J C15 C14 SING Y N 2  
A1A8J C16 C17 SING Y N 3  
A1A8J C14 C13 DOUB Y N 4  
A1A8J C17 C18 DOUB Y N 5  
A1A8J C13 C18 SING Y N 6  
A1A8J C13 C12 SING N N 7  
A1A8J C18 C19 SING N N 8  
A1A8J C4  C3  SING N N 9  
A1A8J C4  C5  SING N N 10 
A1A8J C3  C2  SING N N 11 
A1A8J C12 C1  SING N N 12 
A1A8J C19 C1  SING N N 13 
A1A8J C5  N1  SING N N 14 
A1A8J C2  C1  SING N N 15 
A1A8J C2  N1  SING N N 16 
A1A8J C1  O1  SING N N 17 
A1A8J N1  C6  SING N N 18 
A1A8J C6  N2  DOUB Y N 19 
A1A8J C6  C9  SING Y N 20 
A1A8J C10 C9  SING Y N 21 
A1A8J C10 C11 DOUB Y N 22 
A1A8J N2  C7  SING Y N 23 
A1A8J C9  C8  DOUB Y N 24 
A1A8J C11 N4  SING Y N 25 
A1A8J C7  N3  DOUB Y N 26 
A1A8J C8  N4  SING Y N 27 
A1A8J C8  N3  SING Y N 28 
A1A8J C3  H3  SING N N 29 
A1A8J C3  H4  SING N N 30 
A1A8J C12 H13 SING N N 31 
A1A8J C12 H14 SING N N 32 
A1A8J C14 H15 SING N N 33 
A1A8J C17 H18 SING N N 34 
A1A8J C19 H20 SING N N 35 
A1A8J C19 H19 SING N N 36 
A1A8J C10 H10 SING N N 37 
A1A8J C11 H11 SING N N 38 
A1A8J C15 H16 SING N N 39 
A1A8J C16 H17 SING N N 40 
A1A8J C2  H1  SING N N 41 
A1A8J C4  H5  SING N N 42 
A1A8J C4  H6  SING N N 43 
A1A8J C5  H8  SING N N 44 
A1A8J C5  H7  SING N N 45 
A1A8J C7  H9  SING N N 46 
A1A8J N4  H12 SING N N 47 
A1A8J O1  H2  SING N N 48 
# 
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 
A1A8J SMILES           ACDLabs              14.52   "OC1(Cc2ccccc2C1)C1CCCN1c1ncnc2[NH]ccc12"                                                                                                                     
A1A8J InChI            InChI                1.06    "InChI=1S/C19H20N4O/c24-19(10-13-4-1-2-5-14(13)11-19)16-6-3-9-23(16)18-15-7-8-20-17(15)21-12-22-18/h1-2,4-5,7-8,12,16,24H,3,6,9-11H2,(H,20,21,22)/t16-/m1/s1" 
A1A8J InChIKey         InChI                1.06    MWZDBDHLXQKPPA-MRXNPFEDSA-N                                                                                                                                   
A1A8J SMILES_CANONICAL CACTVS               3.385   "OC1(Cc2ccccc2C1)[C@H]3CCCN3c4ncnc5[nH]ccc45"                                                                                                                 
A1A8J SMILES           CACTVS               3.385   "OC1(Cc2ccccc2C1)[CH]3CCCN3c4ncnc5[nH]ccc45"                                                                                                                  
A1A8J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CC(C2)([C@H]3CCCN3c4c5cc[nH]c5ncn4)O"                                                                                                             
A1A8J SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CC(C2)(C3CCCN3c4c5cc[nH]c5ncn4)O"                                                                                                                 
# 
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 
A1A8J "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol"   
A1A8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-1,3-dihydroinden-2-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 
A1A8J "Create component" 2024-09-20 RCSB 
A1A8J "Initial release"  2025-06-11 RCSB 
# 
