data_A1A88
# 
_chem_comp.id                                    A1A88 
_chem_comp.name                                  "(2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-22 
_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                        307.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A88 
_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        7HDY 
_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 
A1A88 O1  O1  O 0 1 N N N N N N 15.536 -2.340 0.043  0.365  3.409  2.073  O1  A1A88 1  
A1A88 C1  C1  C 0 1 N N N N N N 15.945 -1.210 0.763  0.525  3.438  0.653  C1  A1A88 2  
A1A88 C2  C2  C 0 1 N N S N N N 14.692 -0.217 0.947  -0.184 2.231  0.035  C2  A1A88 3  
A1A88 C3  C3  C 0 1 N N N N N N 14.064 0.201  -0.490 -1.647 2.215  0.483  C3  A1A88 4  
A1A88 C4  C4  C 0 1 Y N N N N N 12.718 1.049  -0.433 -2.375 1.100  -0.221 C4  A1A88 5  
A1A88 C5  C5  C 0 1 Y N N N N N 12.416 2.177  0.371  -3.093 1.204  -1.351 C5  A1A88 6  
A1A88 C6  C6  C 0 1 Y N N N N N 10.514 1.788  -0.872 -3.220 -0.962 -0.766 C6  A1A88 7  
A1A88 C7  C7  C 0 1 Y N N N N N 9.196  1.989  -1.340 -3.457 -2.326 -0.634 C7  A1A88 8  
A1A88 C8  C8  C 0 1 Y N N N N N 8.750  1.119  -2.283 -2.918 -3.015 0.430  C8  A1A88 9  
A1A88 C10 C9  C 0 1 Y N N N N N 10.916 -0.041 -2.210 -1.889 -1.022 1.262  C10 A1A88 10 
A1A88 C11 C10 C 0 1 Y N N N N N 11.486 0.806  -1.225 -2.430 -0.304 0.193  C11 A1A88 11 
A1A88 C12 C11 C 0 1 Y N N N N N 15.082 1.040  3.258  1.584  0.528  -0.204 C12 A1A88 12 
A1A88 C13 C12 C 0 1 Y N N N N N 14.803 -0.053 5.432  3.131  0.739  -1.903 C13 A1A88 13 
A1A88 C14 C13 C 0 1 Y N N N N N 15.265 2.174  5.447  3.357  -1.085 -0.519 C14 A1A88 14 
A1A88 C15 C14 C 0 1 Y N N N N N 15.322 2.287  4.006  2.229  -0.650 0.202  C15 A1A88 15 
A1A88 C16 C15 C 0 1 Y N N N N N 15.629 3.715  3.737  2.022  -1.630 1.266  C16 A1A88 16 
A1A88 C17 C16 C 0 1 Y N N N N N 15.735 4.378  4.951  2.988  -2.555 1.136  C17 A1A88 17 
A1A88 C9  C17 C 0 1 Y N N N N N 9.637  0.110  -2.700 -2.139 -2.361 1.375  C9  A1A88 18 
A1A88 N1  N1  N 0 1 Y N N N N N 11.107 2.601  0.096  -3.608 -0.018 -1.691 N1  A1A88 19 
A1A88 N2  N2  N 0 1 N N N N N N 15.100 0.977  1.794  0.475  0.999  0.475  N2  A1A88 20 
A1A88 N3  N3  N 0 1 Y N N N N N 14.828 -0.098 4.024  2.069  1.183  -1.255 N3  A1A88 21 
A1A88 N4  N4  N 0 1 Y N N N N N 15.010 1.031  6.209  3.767  -0.360 -1.558 N4  A1A88 22 
A1A88 N5  N5  N 0 1 Y N N N N N 15.519 3.440  5.990  3.792  -2.240 0.071  N5  A1A88 23 
A1A88 H2  H1  H 0 1 N N N N N N 16.273 -2.929 -0.068 0.790  4.146  2.532  H2  A1A88 24 
A1A88 H3  H2  H 0 1 N N N N N N 16.318 -1.518 1.751  0.092  4.356  0.257  H3  A1A88 25 
A1A88 H4  H3  H 0 1 N N N N N N 16.746 -0.694 0.213  1.587  3.401  0.407  H4  A1A88 26 
A1A88 H1  H4  H 0 1 N N N N N N 13.913 -0.773 1.489  -0.138 2.300  -1.052 H1  A1A88 27 
A1A88 H5  H5  H 0 1 N N N N N N 13.858 -0.723 -1.051 -1.695 2.057  1.561  H5  A1A88 28 
A1A88 H6  H6  H 0 1 N N N N N N 14.816 0.797  -1.028 -2.114 3.168  0.235  H6  A1A88 29 
A1A88 H7  H7  H 0 1 N N N N N N 13.087 2.637  1.082  -3.243 2.116  -1.909 H7  A1A88 30 
A1A88 H9  H8  H 0 1 N N N N N N 8.576  2.791  -0.968 -4.063 -2.844 -1.363 H9  A1A88 31 
A1A88 H10 H9  H 0 1 N N N N N N 7.755  1.199  -2.696 -3.103 -4.074 0.531  H10 A1A88 32 
A1A88 H12 H10 H 0 1 N N N N N N 11.518 -0.849 -2.598 -1.282 -0.520 2.000  H12 A1A88 33 
A1A88 H14 H11 H 0 1 N N N N N N 14.597 -0.982 5.942  3.492  1.301  -2.752 H14 A1A88 34 
A1A88 H15 H12 H 0 1 N N N N N N 15.749 4.162  2.761  1.243  -1.614 2.014  H15 A1A88 35 
A1A88 H16 H13 H 0 1 N N N N N N 15.946 5.429  5.081  3.112  -3.417 1.774  H16 A1A88 36 
A1A88 H11 H14 H 0 1 N N N N N N 9.295  -0.588 -3.449 -1.723 -2.915 2.203  H11 A1A88 37 
A1A88 H8  H15 H 0 1 N N N N N N 10.659 3.380  0.534  -4.162 -0.193 -2.467 H8  A1A88 38 
A1A88 H13 H16 H 0 1 N N N N N N 16.046 1.171  1.535  0.134  0.514  1.242  H13 A1A88 39 
A1A88 H17 H17 H 0 1 N N N N N N 15.544 3.651  6.967  4.557  -2.759 -0.221 H17 A1A88 40 
# 
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 
A1A88 C9  C8  DOUB Y N 1  
A1A88 C9  C10 SING Y N 2  
A1A88 C8  C7  SING Y N 3  
A1A88 C10 C11 DOUB Y N 4  
A1A88 C7  C6  DOUB Y N 5  
A1A88 C11 C6  SING Y N 6  
A1A88 C11 C4  SING Y N 7  
A1A88 C6  N1  SING Y N 8  
A1A88 C3  C4  SING N N 9  
A1A88 C3  C2  SING N N 10 
A1A88 C4  C5  DOUB Y N 11 
A1A88 O1  C1  SING N N 12 
A1A88 N1  C5  SING Y N 13 
A1A88 C1  C2  SING N N 14 
A1A88 C2  N2  SING N N 15 
A1A88 N2  C12 SING N N 16 
A1A88 C12 C15 DOUB Y N 17 
A1A88 C12 N3  SING Y N 18 
A1A88 C16 C15 SING Y N 19 
A1A88 C16 C17 DOUB Y N 20 
A1A88 C15 C14 SING Y N 21 
A1A88 N3  C13 DOUB Y N 22 
A1A88 C17 N5  SING Y N 23 
A1A88 C13 N4  SING Y N 24 
A1A88 C14 N5  SING Y N 25 
A1A88 C14 N4  DOUB Y N 26 
A1A88 O1  H2  SING N N 27 
A1A88 C1  H3  SING N N 28 
A1A88 C1  H4  SING N N 29 
A1A88 C2  H1  SING N N 30 
A1A88 C3  H5  SING N N 31 
A1A88 C3  H6  SING N N 32 
A1A88 C5  H7  SING N N 33 
A1A88 C7  H9  SING N N 34 
A1A88 C8  H10 SING N N 35 
A1A88 C10 H12 SING N N 36 
A1A88 C13 H14 SING N N 37 
A1A88 C16 H15 SING N N 38 
A1A88 C17 H16 SING N N 39 
A1A88 C9  H11 SING N N 40 
A1A88 N1  H8  SING N N 41 
A1A88 N2  H13 SING N N 42 
A1A88 N5  H17 SING N N 43 
# 
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 
A1A88 SMILES           ACDLabs              14.52   "OCC(Cc1c[NH]c2ccccc21)Nc1ncnc2[NH]ccc21"                                                                                                           
A1A88 InChI            InChI                1.06    "InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m0/s1" 
A1A88 InChIKey         InChI                1.06    YCISGHAERYHCIQ-LBPRGKRZSA-N                                                                                                                         
A1A88 SMILES_CANONICAL CACTVS               3.385   "OC[C@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34"                                                                                                       
A1A88 SMILES           CACTVS               3.385   "OC[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34"                                                                                                        
A1A88 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(c[nH]2)C[C@@H](CO)Nc3c4cc[nH]c4ncn3"                                                                                                  
A1A88 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(c[nH]2)CC(CO)Nc3c4cc[nH]c4ncn3"                                                                                                       
# 
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 
A1A88 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"        
A1A88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-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 
A1A88 "Create component" 2024-09-22 RCSB 
A1A88 "Initial release"  2025-06-11 RCSB 
# 
