data_A1AK0
# 
_chem_comp.id                                    A1AK0 
_chem_comp.name                                  "N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        364.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK0 
_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        7GZS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AK0 N1  N1  N 0 1 Y N N N N N 0.327  10.790 -3.580 -2.199 -3.031 0.488  N1  A1AK0 1  
A1AK0 N3  N2  N 0 1 Y N N N N N 1.375  12.432 -2.769 -0.323 -3.956 0.348  N3  A1AK0 2  
A1AK0 C4  C1  C 0 1 Y N N N N N 0.088  16.295 -5.106 2.632  -0.138 -0.112 C4  A1AK0 3  
A1AK0 C5  C2  C 0 1 N N R N N N 0.059  14.964 -4.377 1.265  -0.766 -0.192 C5  A1AK0 4  
A1AK0 C6  C3  C 0 1 N N N N N N 1.298  14.087 -4.655 1.188  -1.947 0.778  C6  A1AK0 5  
A1AK0 C7  C4  C 0 1 Y N N N N N 1.084  12.745 -4.031 -0.135 -2.649 0.610  C7  A1AK0 6  
A1AK0 C8  C5  C 0 1 N N N N N N -1.299 15.079 -2.342 -1.011 0.100  -0.292 C8  A1AK0 7  
A1AK0 C10 C6  C 0 1 Y N N N N N -0.108 14.881 1.122  -2.644 3.036  1.175  C10 A1AK0 8  
A1AK0 C13 C7  C 0 1 Y N N N N N -3.868 15.426 -0.325 -4.077 0.042  -1.239 C13 A1AK0 9  
A1AK0 C15 C8  C 0 1 Y N N N N N 1.155  17.169 -4.952 3.585  -0.435 -1.069 C15 A1AK0 10 
A1AK0 O1  O1  O 0 1 N N N N N N -2.350 15.068 -2.980 -1.306 -0.840 -1.004 O1  A1AK0 11 
A1AK0 C9  C9  C 0 1 Y N N N N N -1.293 15.071 -0.832 -2.037 1.104  0.071  C9  A1AK0 12 
A1AK0 C14 C10 C 0 1 Y N N N N N -2.471 15.222 -0.084 -3.355 0.988  -0.397 C14 A1AK0 13 
A1AK0 C12 C11 C 0 1 Y N N N N N -4.474 15.439 0.890  -5.345 0.482  -1.323 C12 A1AK0 14 
A1AK0 N7  N3  N 0 1 Y N N N N N -3.547 15.259 1.890  -5.491 1.631  -0.592 N7  A1AK0 15 
A1AK0 C11 C12 C 0 1 Y N N N N N -2.312 15.139 1.309  -4.297 1.973  -0.015 C11 A1AK0 16 
A1AK0 N6  N4  N 0 1 Y N N N N N -1.145 14.967 1.956  -3.892 2.970  0.760  N6  A1AK0 17 
A1AK0 N5  N5  N 0 1 Y N N N N N -0.108 14.909 -0.214 -1.734 2.141  0.849  N5  A1AK0 18 
A1AK0 N4  N6  N 0 1 N N N N N N -0.096 15.131 -2.933 0.250  0.228  0.167  N4  A1AK0 19 
A1AK0 N2  N7  N 0 1 Y N N N N N 0.880  11.210 -2.490 -1.597 -4.150 0.280  N2  A1AK0 20 
A1AK0 N   N8  N 0 1 Y N N N N N 0.439  11.720 -4.564 -1.325 -2.106 0.690  N   A1AK0 21 
A1AK0 C3  C13 C 0 1 Y N N N N N -0.980 16.695 -5.897 2.931  0.737  0.916  C3  A1AK0 22 
A1AK0 C2  C14 C 0 1 Y N N N N N -0.987 17.932 -6.518 4.184  1.314  0.992  C2  A1AK0 23 
A1AK0 C16 C15 C 0 1 Y N N N N N 1.166  18.405 -5.576 4.839  0.140  -0.998 C16 A1AK0 24 
A1AK0 C1  C16 C 0 1 Y N N N N N 0.103  18.782 -6.373 5.143  1.015  0.035  C1  A1AK0 25 
A1AK0 O   O2  O 0 1 N N N N N N 0.263  19.963 -7.061 6.376  1.581  0.107  O   A1AK0 26 
A1AK0 C   C17 C 0 1 N N N N N N -0.892 20.551 -7.671 7.313  1.226  -0.911 C   A1AK0 27 
A1AK0 H1  H1  H 0 1 N N N N N N 1.881  13.012 -2.130 0.369  -4.626 0.231  H1  A1AK0 28 
A1AK0 H   H2  H 0 1 N N N N N N -0.815 14.409 -4.748 1.086  -1.118 -1.208 H   A1AK0 29 
A1AK0 H9  H3  H 0 1 N N N N N N 1.435  13.973 -5.740 1.999  -2.644 0.567  H9  A1AK0 30 
A1AK0 H8  H4  H 0 1 N N N N N N 2.191  14.559 -4.220 1.278  -1.583 1.801  H8  A1AK0 31 
A1AK0 H11 H5  H 0 1 N N N N N N 0.860  14.775 1.588  -2.352 3.863  1.805  H11 A1AK0 32 
A1AK0 H13 H6  H 0 1 N N N N N N -4.346 15.546 -1.286 -3.670 -0.842 -1.707 H13 A1AK0 33 
A1AK0 H14 H7  H 0 1 N N N N N N 1.992  16.880 -4.334 3.348  -1.115 -1.873 H14 A1AK0 34 
A1AK0 H12 H8  H 0 1 N N N N N N -5.534 15.572 1.049  -6.134 -0.002 -1.879 H12 A1AK0 35 
A1AK0 H2  H9  H 0 1 N N N N N N -3.741 15.222 2.870  -6.317 2.132  -0.502 H2  A1AK0 36 
A1AK0 H10 H10 H 0 1 N N N N N N 0.716  15.288 -2.371 0.485  0.978  0.735  H10 A1AK0 37 
A1AK0 H7  H11 H 0 1 N N N N N N -1.820 16.030 -6.030 2.184  0.970  1.660  H7  A1AK0 38 
A1AK0 H6  H12 H 0 1 N N N N N N -1.836 18.235 -7.113 4.416  1.998  1.794  H6  A1AK0 39 
A1AK0 H15 H13 H 0 1 N N N N N N 2.004  19.073 -5.440 5.583  -0.093 -1.745 H15 A1AK0 40 
A1AK0 H5  H14 H 0 1 N N N N N N -0.604 21.483 -8.179 7.484  0.150  -0.890 H5  A1AK0 41 
A1AK0 H4  H15 H 0 1 N N N N N N -1.316 19.850 -8.404 6.917  1.512  -1.886 H4  A1AK0 42 
A1AK0 H3  H16 H 0 1 N N N N N N -1.643 20.772 -6.898 8.255  1.747  -0.736 H3  A1AK0 43 
# 
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 
A1AK0 C   O   SING N N 1  
A1AK0 O   C1  SING N N 2  
A1AK0 C1  C2  DOUB Y N 3  
A1AK0 C2  C3  SING Y N 4  
A1AK0 C3  C4  DOUB Y N 5  
A1AK0 C4  C5  SING N N 6  
A1AK0 C6  C5  SING N N 7  
A1AK0 C7  C6  SING N N 8  
A1AK0 C7  N   DOUB Y N 9  
A1AK0 N   N1  SING Y N 10 
A1AK0 N1  N2  DOUB Y N 11 
A1AK0 N2  N3  SING Y N 12 
A1AK0 N3  C7  SING Y N 13 
A1AK0 C5  N4  SING N N 14 
A1AK0 N4  C8  SING N N 15 
A1AK0 C8  O1  DOUB N N 16 
A1AK0 C9  C8  SING N N 17 
A1AK0 C9  N5  DOUB Y N 18 
A1AK0 N5  C10 SING Y N 19 
A1AK0 C10 N6  DOUB Y N 20 
A1AK0 N6  C11 SING Y N 21 
A1AK0 C11 N7  SING Y N 22 
A1AK0 N7  C12 SING Y N 23 
A1AK0 C12 C13 DOUB Y N 24 
A1AK0 C13 C14 SING Y N 25 
A1AK0 C14 C9  SING Y N 26 
A1AK0 C11 C14 DOUB Y N 27 
A1AK0 C15 C4  SING Y N 28 
A1AK0 C16 C15 DOUB Y N 29 
A1AK0 C1  C16 SING Y N 30 
A1AK0 N3  H1  SING N N 31 
A1AK0 C5  H   SING N N 32 
A1AK0 C6  H9  SING N N 33 
A1AK0 C6  H8  SING N N 34 
A1AK0 C10 H11 SING N N 35 
A1AK0 C13 H13 SING N N 36 
A1AK0 C15 H14 SING N N 37 
A1AK0 C12 H12 SING N N 38 
A1AK0 N7  H2  SING N N 39 
A1AK0 N4  H10 SING N N 40 
A1AK0 C3  H7  SING N N 41 
A1AK0 C2  H6  SING N N 42 
A1AK0 C16 H15 SING N N 43 
A1AK0 C   H5  SING N N 44 
A1AK0 C   H4  SING N N 45 
A1AK0 C   H3  SING N N 46 
# 
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 
A1AK0 SMILES           ACDLabs              12.01 "COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)Cc1nnn[NH]1"                                                                                                                            
A1AK0 InChI            InChI                1.06  "InChI=1S/C17H16N8O2/c1-27-11-4-2-10(3-5-11)13(8-14-22-24-25-23-14)21-17(26)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,26)(H,18,19,20)(H,22,23,24,25)/t13-/m1/s1" 
A1AK0 InChIKey         InChI                1.06  DMABAHOUGOIDPW-CYBMUJFWSA-N                                                                                                                                                   
A1AK0 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34"                                                                                                                       
A1AK0 SMILES           CACTVS               3.385 "COc1ccc(cc1)[CH](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34"                                                                                                                         
A1AK0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3"                                                                                                                       
A1AK0 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(Cc2[nH]nnn2)NC(=O)c3c4cc[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 
A1AK0 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide"                     
A1AK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AK0 "Create component" 2024-04-05 RCSB 
A1AK0 "Initial release"  2024-05-15 RCSB 
# 
