data_A1A9F
# 
_chem_comp.id                                    A1A9F 
_chem_comp.name                                  "(2S)-3-(1-methyl-1H-pyrazol-4-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                               "C13 H16 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-23 
_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                        272.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9F 
_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        7HE3 
_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 
A1A9F N2  N1  N 0 1 N N N N N N 15.060 0.899  1.750  -0.183 -0.871 0.416  N2  A1A9F 1  
A1A9F C3  C1  C 0 1 Y N N N N N 12.789 0.606  -0.459 2.679  -0.217 0.361  C3  A1A9F 2  
A1A9F C6  C2  C 0 1 N N N N N N 15.993 -1.184 0.851  0.319  -3.157 -0.295 C6  A1A9F 3  
A1A9F C9  C3  C 0 1 Y N N N N N 15.438 2.113  5.224  -3.310 0.927  -0.373 C9  A1A9F 4  
A1A9F C12 C4  C 0 1 Y N N N N N 15.844 4.269  4.692  -3.536 1.657  1.736  C12 A1A9F 5  
A1A9F C1  C5  C 0 1 N N N N N N 9.319  1.164  -1.518 4.569  2.472  -1.124 C1  A1A9F 6  
A1A9F C10 C6  C 0 1 Y N N N N N 15.400 2.212  3.807  -2.225 0.433  0.374  C10 A1A9F 7  
A1A9F C11 C7  C 0 1 Y N N N N N 15.669 3.585  3.504  -2.408 0.929  1.736  C11 A1A9F 8  
A1A9F C13 C8  C 0 1 Y N N N N N 12.342 1.752  0.281  2.434  0.817  1.271  C13 A1A9F 9  
A1A9F C2  C9  C 0 1 Y N N N N N 11.692 0.237  -1.242 3.485  0.268  -0.612 C2  A1A9F 10 
A1A9F C4  C10 C 0 1 N N N N N N 14.135 -0.030 -0.393 2.144  -1.623 0.451  C4  A1A9F 11 
A1A9F C5  C11 C 0 1 N N S N N N 14.701 -0.335 1.029  0.801  -1.705 -0.278 C5  A1A9F 12 
A1A9F C7  C12 C 0 1 Y N N N N N 15.132 0.992  3.122  -1.268 -0.363 -0.275 C7  A1A9F 13 
A1A9F C8  C13 C 0 1 Y N N N N N 14.999 -0.099 5.193  -2.466 -0.132 -2.233 C8  A1A9F 14 
A1A9F N1  N2  N 0 1 Y N N N N N 10.673 1.143  -0.947 3.737  1.563  -0.331 N1  A1A9F 15 
A1A9F N3  N3  N 0 1 Y N N N N N 14.937 -0.164 3.831  -1.432 -0.616 -1.570 N3  A1A9F 16 
A1A9F N4  N4  N 0 1 Y N N N N N 15.237 0.972  5.964  -3.384 0.621  -1.668 N4  A1A9F 17 
A1A9F N5  N5  N 0 1 Y N N N N N 15.704 3.362  5.756  -4.085 1.663  0.480  N5  A1A9F 18 
A1A9F N6  N6  N 0 1 Y N N N N N 11.059 2.059  -0.022 3.067  1.885  0.857  N6  A1A9F 19 
A1A9F O1  O1  O 0 1 N N N N N N 15.605 -2.359 0.226  0.273  -3.659 1.042  O1  A1A9F 20 
A1A9F H11 H1  H 0 1 N N N N N N 15.965 1.158  1.412  -0.075 -0.678 1.360  H11 A1A9F 21 
A1A9F H9  H2  H 0 1 N N N N N N 16.442 -1.404 1.831  -0.678 -3.203 -0.734 H9  A1A9F 22 
A1A9F H8  H3  H 0 1 N N N N N N 16.721 -0.644 0.228  1.006  -3.762 -0.887 H8  A1A9F 23 
A1A9F H14 H4  H 0 1 N N N N N N 16.053 5.324  4.787  -3.949 2.162  2.597  H14 A1A9F 24 
A1A9F H4  H5  H 0 1 N N N N N N 8.748  1.995  -1.079 3.950  2.976  -1.866 H4  A1A9F 25 
A1A9F H3  H6  H 0 1 N N N N N N 9.383  1.299  -2.608 5.025  3.213  -0.468 H3  A1A9F 26 
A1A9F H2  H7  H 0 1 N N N N N N 8.812  0.213  -1.295 5.349  1.903  -1.628 H2  A1A9F 27 
A1A9F H13 H8  H 0 1 N N N N N N 15.726 4.014  2.514  -1.760 0.746  2.581  H13 A1A9F 28 
A1A9F H16 H9  H 0 1 N N N N N N 12.950 2.298  0.987  1.828  0.745  2.162  H16 A1A9F 29 
A1A9F H5  H10 H 0 1 N N N N N N 11.643 -0.587 -1.938 3.859  -0.283 -1.463 H5  A1A9F 30 
A1A9F H6  H11 H 0 1 N N N N N N 14.080 -0.983 -0.940 2.852  -2.311 -0.012 H6  A1A9F 31 
A1A9F H7  H12 H 0 1 N N N N N N 14.845 0.642  -0.897 2.007  -1.893 1.498  H7  A1A9F 32 
A1A9F H1  H13 H 0 1 N N N N N N 13.960 -0.913 1.600  0.921  -1.350 -1.302 H1  A1A9F 33 
A1A9F H12 H14 H 0 1 N N N N N N 14.835 -1.029 5.717  -2.559 -0.359 -3.285 H12 A1A9F 34 
A1A9F H15 H15 H 0 1 N N N N N N 15.783 3.581  6.728  -4.901 2.126  0.232  H15 A1A9F 35 
A1A9F H10 H16 H 0 1 N N N N N N 16.365 -2.914 0.095  -0.025 -4.577 1.108  H10 A1A9F 36 
# 
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 
A1A9F C1  N1  SING N N 1  
A1A9F C2  N1  SING Y N 2  
A1A9F C2  C3  DOUB Y N 3  
A1A9F N1  N6  SING Y N 4  
A1A9F C3  C4  SING N N 5  
A1A9F C3  C13 SING Y N 6  
A1A9F C4  C5  SING N N 7  
A1A9F N6  C13 DOUB Y N 8  
A1A9F O1  C6  SING N N 9  
A1A9F C6  C5  SING N N 10 
A1A9F C5  N2  SING N N 11 
A1A9F N2  C7  SING N N 12 
A1A9F C7  C10 DOUB Y N 13 
A1A9F C7  N3  SING Y N 14 
A1A9F C11 C10 SING Y N 15 
A1A9F C11 C12 DOUB Y N 16 
A1A9F C10 C9  SING Y N 17 
A1A9F N3  C8  DOUB Y N 18 
A1A9F C12 N5  SING Y N 19 
A1A9F C8  N4  SING Y N 20 
A1A9F C9  N5  SING Y N 21 
A1A9F C9  N4  DOUB Y N 22 
A1A9F N2  H11 SING N N 23 
A1A9F C6  H9  SING N N 24 
A1A9F C6  H8  SING N N 25 
A1A9F C12 H14 SING N N 26 
A1A9F C1  H4  SING N N 27 
A1A9F C1  H3  SING N N 28 
A1A9F C1  H2  SING N N 29 
A1A9F C11 H13 SING N N 30 
A1A9F C13 H16 SING N N 31 
A1A9F C2  H5  SING N N 32 
A1A9F C4  H6  SING N N 33 
A1A9F C4  H7  SING N N 34 
A1A9F C5  H1  SING N N 35 
A1A9F C8  H12 SING N N 36 
A1A9F N5  H15 SING N N 37 
A1A9F O1  H10 SING N N 38 
# 
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 
A1A9F SMILES           ACDLabs              14.52   "Cn1cc(CC(Nc2ncnc3[NH]ccc32)CO)cn1"                                                                                                       
A1A9F InChI            InChI                1.06    "InChI=1S/C13H16N6O/c1-19-6-9(5-17-19)4-10(7-20)18-13-11-2-3-14-12(11)15-8-16-13/h2-3,5-6,8,10,20H,4,7H2,1H3,(H2,14,15,16,18)/t10-/m0/s1" 
A1A9F InChIKey         InChI                1.06    DWLKZDIBCSKBHA-JTQLQIEISA-N                                                                                                               
A1A9F SMILES_CANONICAL CACTVS               3.385   "Cn1cc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cn1"                                                                                                  
A1A9F SMILES           CACTVS               3.385   "Cn1cc(C[CH](CO)Nc2ncnc3[nH]ccc23)cn1"                                                                                                    
A1A9F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2"                                                                                                  
A1A9F SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)CC(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 
A1A9F "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol" 
A1A9F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-(1-methylpyrazol-4-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 
A1A9F "Create component" 2024-09-23 RCSB 
A1A9F "Initial release"  2025-06-11 RCSB 
# 
