data_A1A9H
# 
_chem_comp.id                                    A1A9H 
_chem_comp.name                                  "(2R)-2-(furan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-23 
_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                        244.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9H 
_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        7HE5 
_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 
A1A9H N2  N1  N 0 1 Y N N N N N 15.008 -0.294 3.766  -1.254 -1.614 -0.481 N2  A1A9H 1  
A1A9H C3  C1  C 0 1 Y N N N N N 15.282 0.808  2.995  -1.022 -0.352 -0.129 C3  A1A9H 2  
A1A9H C6  C2  C 0 1 Y N N N N N 15.493 2.068  3.664  -2.118 0.513  0.005  C6  A1A9H 3  
A1A9H C9  C3  C 0 1 Y N N N N N 13.555 -0.184 0.008  2.647  -0.041 -0.357 C9  A1A9H 4  
A1A9H C12 C4  C 0 1 Y N N N N N 11.685 -0.491 -1.208 4.167  1.539  -0.317 C12 A1A9H 5  
A1A9H C1  C5  C 0 1 N N N N N N 16.029 -0.886 -0.277 1.594  -1.602 1.256  C1  A1A9H 6  
A1A9H C10 C6  C 0 1 Y N N N N N 12.914 1.037  -0.123 3.604  -0.399 -1.232 C10 A1A9H 7  
A1A9H C11 C7  C 0 1 Y N N N N N 11.716 0.847  -0.899 4.584  0.620  -1.206 C11 A1A9H 8  
A1A9H C2  C8  C 0 1 N N R N N N 14.887 -0.465 0.762  1.398  -0.825 -0.047 C2  A1A9H 9  
A1A9H C4  C9  C 0 1 Y N N N N N 14.934 -0.178 5.142  -2.483 -2.045 -0.699 C4  A1A9H 10 
A1A9H C5  C10 C 0 1 Y N N N N N 15.385 2.024  5.105  -3.410 0.010  -0.237 C5  A1A9H 11 
A1A9H C7  C11 C 0 1 Y N N N N N 15.803 3.462  3.372  -2.289 1.921  0.361  C7  A1A9H 12 
A1A9H C8  C12 C 0 1 Y N N N N N 15.860 4.158  4.571  -3.606 2.176  0.316  C8  A1A9H 13 
A1A9H N1  N2  N 0 1 N N N N N N 15.357 0.659  1.594  0.267  0.095  0.099  N1  A1A9H 14 
A1A9H N3  N3  N 0 1 Y N N N N N 15.106 0.927  5.872  -3.539 -1.269 -0.585 N3  A1A9H 15 
A1A9H N4  N4  N 0 1 Y N N N N N 15.613 3.270  5.575  -4.287 1.041  -0.041 N4  A1A9H 16 
A1A9H O1  O1  O 0 1 N N N N N N 17.012 -1.666 0.370  1.972  -0.700 2.297  O1  A1A9H 17 
A1A9H O2  O2  O 0 1 Y N N N N N 12.798 -1.124 -0.661 2.996  1.131  0.198  O2  A1A9H 18 
A1A9H H12 H1  H 0 1 N N N N N N 10.914 -0.978 -1.787 4.689  2.449  -0.058 H12 A1A9H 19 
A1A9H H3  H2  H 0 1 N N N N N N 16.497 0.020  -0.689 0.662  -2.099 1.527  H3  A1A9H 20 
A1A9H H4  H3  H 0 1 N N N N N N 15.580 -1.471 -1.093 2.376  -2.349 1.120  H4  A1A9H 21 
A1A9H H10 H4  H 0 1 N N N N N N 13.256 1.975  0.288  3.620  -1.293 -1.837 H10 A1A9H 22 
A1A9H H11 H5  H 0 1 N N N N N N 10.993 1.599  -1.179 5.491  0.655  -1.791 H11 A1A9H 23 
A1A9H H1  H6  H 0 1 N N N N N N 14.716 -1.332 1.417  1.196  -1.523 -0.859 H1  A1A9H 24 
A1A9H H6  H7  H 0 1 N N N N N N 14.712 -1.083 5.688  -2.627 -3.077 -0.983 H6  A1A9H 25 
A1A9H H7  H8  H 0 1 N N N N N N 15.961 3.882  2.390  -1.506 2.621  0.613  H7  A1A9H 26 
A1A9H H8  H9  H 0 1 N N N N N N 16.063 5.212  4.688  -4.062 3.132  0.529  H8  A1A9H 27 
A1A9H H5  H10 H 0 1 N N N N N N 16.332 0.734  1.386  0.422  1.017  0.355  H5  A1A9H 28 
A1A9H H9  H11 H 0 1 N N N N N N 15.602 3.512  6.545  -5.250 0.978  -0.140 H9  A1A9H 29 
A1A9H H2  H12 H 0 1 N N N N N N 17.685 -1.911 -0.255 2.114  -1.125 3.154  H2  A1A9H 30 
# 
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 
A1A9H C12 C11 DOUB Y N 1  
A1A9H C12 O2  SING Y N 2  
A1A9H C11 C10 SING Y N 3  
A1A9H O2  C9  SING Y N 4  
A1A9H C1  O1  SING N N 5  
A1A9H C1  C2  SING N N 6  
A1A9H C10 C9  DOUB Y N 7  
A1A9H C9  C2  SING N N 8  
A1A9H C2  N1  SING N N 9  
A1A9H N1  C3  SING N N 10 
A1A9H C3  C6  DOUB Y N 11 
A1A9H C3  N2  SING Y N 12 
A1A9H C7  C6  SING Y N 13 
A1A9H C7  C8  DOUB Y N 14 
A1A9H C6  C5  SING Y N 15 
A1A9H N2  C4  DOUB Y N 16 
A1A9H C8  N4  SING Y N 17 
A1A9H C5  N4  SING Y N 18 
A1A9H C5  N3  DOUB Y N 19 
A1A9H C4  N3  SING Y N 20 
A1A9H C12 H12 SING N N 21 
A1A9H C1  H3  SING N N 22 
A1A9H C1  H4  SING N N 23 
A1A9H C10 H10 SING N N 24 
A1A9H C11 H11 SING N N 25 
A1A9H C2  H1  SING N N 26 
A1A9H C4  H6  SING N N 27 
A1A9H C7  H7  SING N N 28 
A1A9H C8  H8  SING N N 29 
A1A9H N1  H5  SING N N 30 
A1A9H N4  H9  SING N N 31 
A1A9H O1  H2  SING N N 32 
# 
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 
A1A9H SMILES           ACDLabs              14.52   "OCC(Nc1ncnc2[NH]ccc12)c1ccco1"                                                                                         
A1A9H InChI            InChI                1.06    "InChI=1S/C12H12N4O2/c17-6-9(10-2-1-5-18-10)16-12-8-3-4-13-11(8)14-7-15-12/h1-5,7,9,17H,6H2,(H2,13,14,15,16)/t9-/m1/s1" 
A1A9H InChIKey         InChI                1.06    NWBDPODRKACLGA-SECBINFHSA-N                                                                                             
A1A9H SMILES_CANONICAL CACTVS               3.385   "OC[C@@H](Nc1ncnc2[nH]ccc12)c3occc3"                                                                                    
A1A9H SMILES           CACTVS               3.385   "OC[CH](Nc1ncnc2[nH]ccc12)c3occc3"                                                                                      
A1A9H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(oc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                  
A1A9H SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(oc1)C(CO)Nc2c3cc[nH]c3ncn2"                                                                                       
# 
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 
A1A9H "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(furan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol"  
A1A9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-(furan-2-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A9H "Create component" 2024-09-23 RCSB 
A1A9H "Initial release"  2025-06-11 RCSB 
# 
