data_A1A87
# 
_chem_comp.id                                    A1A87 
_chem_comp.name                                  "(2R)-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                     A1A87 
_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 
A1A87 N2  N1  N 0 1 N N N N N N 14.433 0.897  1.831  -0.880 0.974  0.458  N2  A1A87 1  
A1A87 C3  C1  C 0 1 N N N N N N 15.720 -1.025 0.561  1.348  1.937  0.757  C3  A1A87 2  
A1A87 C6  C2  C 0 1 Y N N N N N 17.729 1.748  -1.218 3.286  -1.282 0.647  C6  A1A87 3  
A1A87 C9  C3  C 0 1 Y N N N N N 15.768 3.528  -1.360 4.531  -0.472 -1.699 C9  A1A87 4  
A1A87 C12 C4  C 0 1 Y N N N N N 14.684 1.016  3.233  -1.794 0.286  -0.319 C12 A1A87 5  
A1A87 C14 C5  C 0 1 Y N N N N N 15.285 2.135  5.297  -3.694 -1.189 -0.562 C14 A1A87 6  
A1A87 C17 C6  C 0 1 Y N N N N N 15.735 4.295  4.766  -4.220 -1.672 1.565  C17 A1A87 7  
A1A87 C1  C7  C 0 1 N N N N N N 13.267 -0.200 -0.140 -0.431 3.192  -0.470 C1  A1A87 8  
A1A87 C10 C8  C 0 1 Y N N N N N 15.528 2.314  -0.779 3.620  0.358  -1.110 C10 A1A87 9  
A1A87 C11 C9  C 0 1 Y N N N N N 16.503 1.333  -0.669 2.986  -0.035 0.070  C11 A1A87 10 
A1A87 C13 C10 C 0 1 Y N N N N N 14.753 -0.058 5.356  -2.629 -0.288 -2.392 C13 A1A87 11 
A1A87 C15 C11 C 0 1 Y N N N N N 15.087 2.246  3.873  -2.787 -0.509 0.272  C15 A1A87 12 
A1A87 C16 C12 C 0 1 Y N N N N N 15.387 3.647  3.573  -3.162 -0.849 1.644  C16 A1A87 13 
A1A87 C2  C13 C 0 1 N N R N N N 14.299 -0.409 1.069  0.145  1.804  -0.179 C2  A1A87 14 
A1A87 C4  C14 C 0 1 Y N N N N N 16.696 -0.092 -0.129 1.989  0.587  0.946  C4  A1A87 15 
A1A87 C5  C15 C 0 1 Y N N N N N 18.070 -0.355 -0.447 1.756  -0.275 1.949  C5  A1A87 16 
A1A87 C7  C16 C 0 1 Y N N N N N 18.031 3.008  -1.836 4.212  -2.115 0.026  C7  A1A87 17 
A1A87 C8  C17 C 0 1 Y N N N N N 16.960 3.911  -1.886 4.826  -1.707 -1.137 C8  A1A87 18 
A1A87 N1  N2  N 0 1 Y N N N N N 18.640 0.767  -1.089 2.522  -1.397 1.787  N1  A1A87 19 
A1A87 N3  N3  N 0 1 Y N N N N N 14.522 -0.116 3.996  -1.758 0.367  -1.646 N3  A1A87 20 
A1A87 N4  N4  N 0 1 Y N N N N N 15.130 1.016  6.072  -3.572 -1.049 -1.881 N4  A1A87 21 
A1A87 N5  N5  N 0 1 Y N N N N N 15.666 3.363  5.787  -4.547 -1.883 0.250  N5  A1A87 22 
A1A87 O1  O1  O 0 1 N N N N N N 12.664 1.078  0.001  -0.737 3.848  0.762  O1  A1A87 23 
A1A87 H13 H1  H 0 1 N N N N N N 15.182 1.388  1.385  -0.920 0.910  1.425  H13 A1A87 24 
A1A87 H6  H2  H 0 1 N N N N N N 15.491 -1.838 -0.144 2.072  2.626  0.323  H6  A1A87 25 
A1A87 H5  H3  H 0 1 N N N N N N 16.231 -1.438 1.443  1.016  2.320  1.723  H5  A1A87 26 
A1A87 H11 H4  H 0 1 N N N N N N 14.951 4.233  -1.404 5.022  -0.168 -2.612 H11 A1A87 27 
A1A87 H16 H5  H 0 1 N N N N N N 16.008 5.335  4.870  -4.735 -2.104 2.410  H16 A1A87 28 
A1A87 H4  H6  H 0 1 N N N N N N 12.493 -0.981 -0.107 0.302  3.780  -1.023 H4  A1A87 29 
A1A87 H3  H7  H 0 1 N N N N N N 13.803 -0.254 -1.099 -1.339 3.091  -1.064 H3  A1A87 30 
A1A87 H12 H8  H 0 1 N N N N N N 14.541 2.111  -0.391 3.390  1.314  -1.556 H12 A1A87 31 
A1A87 H14 H9  H 0 1 N N N N N N 14.616 -0.977 5.906  -2.561 -0.198 -3.467 H14 A1A87 32 
A1A87 H15 H10 H 0 1 N N N N N N 15.347 4.105  2.596  -2.680 -0.504 2.547  H15 A1A87 33 
A1A87 H1  H11 H 0 1 N N N N N N 13.855 -1.154 1.746  0.461  1.339  -1.112 H1  A1A87 34 
A1A87 H7  H12 H 0 1 N N N N N N 18.592 -1.275 -0.228 1.066  -0.107 2.763  H7  A1A87 35 
A1A87 H9  H13 H 0 1 N N N N N N 19.008 3.242  -2.232 4.448  -3.077 0.455  H9  A1A87 36 
A1A87 H10 H14 H 0 1 N N N N N N 17.080 4.887  -2.332 5.544  -2.355 -1.618 H10 A1A87 37 
A1A87 H8  H15 H 0 1 N N N N N N 19.588 0.824  -1.403 2.526  -2.160 2.385  H8  A1A87 38 
A1A87 H17 H16 H 0 1 N N N N N N 15.865 3.555  6.748  -5.277 -2.443 -0.058 H17 A1A87 39 
A1A87 H2  H17 H 0 1 N N N N N N 12.048 1.218  -0.709 -1.107 4.735  0.654  H2  A1A87 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 
A1A87 C8  C7  DOUB Y N 1  
A1A87 C8  C9  SING Y N 2  
A1A87 C7  C6  SING Y N 3  
A1A87 C9  C10 DOUB Y N 4  
A1A87 C6  N1  SING Y N 5  
A1A87 C6  C11 DOUB Y N 6  
A1A87 N1  C5  SING Y N 7  
A1A87 C10 C11 SING Y N 8  
A1A87 C11 C4  SING Y N 9  
A1A87 C5  C4  DOUB Y N 10 
A1A87 C1  O1  SING N N 11 
A1A87 C1  C2  SING N N 12 
A1A87 C4  C3  SING N N 13 
A1A87 C3  C2  SING N N 14 
A1A87 C2  N2  SING N N 15 
A1A87 N2  C12 SING N N 16 
A1A87 C12 C15 DOUB Y N 17 
A1A87 C12 N3  SING Y N 18 
A1A87 C16 C15 SING Y N 19 
A1A87 C16 C17 DOUB Y N 20 
A1A87 C15 C14 SING Y N 21 
A1A87 N3  C13 DOUB Y N 22 
A1A87 C17 N5  SING Y N 23 
A1A87 C14 N5  SING Y N 24 
A1A87 C14 N4  DOUB Y N 25 
A1A87 C13 N4  SING Y N 26 
A1A87 N2  H13 SING N N 27 
A1A87 C3  H6  SING N N 28 
A1A87 C3  H5  SING N N 29 
A1A87 C9  H11 SING N N 30 
A1A87 C17 H16 SING N N 31 
A1A87 C1  H4  SING N N 32 
A1A87 C1  H3  SING N N 33 
A1A87 C10 H12 SING N N 34 
A1A87 C13 H14 SING N N 35 
A1A87 C16 H15 SING N N 36 
A1A87 C2  H1  SING N N 37 
A1A87 C5  H7  SING N N 38 
A1A87 C7  H9  SING N N 39 
A1A87 C8  H10 SING N N 40 
A1A87 N1  H8  SING N N 41 
A1A87 N5  H17 SING N N 42 
A1A87 O1  H2  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 
A1A87 SMILES           ACDLabs              14.52   "OCC(Cc1c[NH]c2ccccc21)Nc1ncnc2[NH]ccc21"                                                                                                           
A1A87 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-/m1/s1" 
A1A87 InChIKey         InChI                1.06    YCISGHAERYHCIQ-GFCCVEGCSA-N                                                                                                                         
A1A87 SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34"                                                                                                      
A1A87 SMILES           CACTVS               3.385   "OC[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34"                                                                                                        
A1A87 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)c(c[nH]2)C[C@H](CO)Nc3c4cc[nH]c4ncn3"                                                                                                   
A1A87 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 
A1A87 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"        
A1A87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-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 
A1A87 "Create component" 2024-09-22 RCSB 
A1A87 "Initial release"  2025-06-11 RCSB 
# 
