data_A1AJF
# 
_chem_comp.id                                    A1AJF 
_chem_comp.name                                  "4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_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                        255.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJF 
_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        7GYY 
_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 
A1AJF N1  N1  N 0 1 N N N N N N -1.023 15.227 -2.255 -0.272 0.712  -0.724 N1  A1AJF 1  
A1AJF N3  N2  N 0 1 Y N N N N N -2.333 11.544 -5.828 4.765  -0.865 1.023  N3  A1AJF 2  
A1AJF C4  C1  C 0 1 N N R N N N -1.676 14.811 -4.463 2.096  0.987  -0.459 C4  A1AJF 3  
A1AJF C5  C2  C 0 1 Y N N N N N -2.360 12.853 -5.899 3.574  -0.328 1.091  C5  A1AJF 4  
A1AJF C6  C3  C 0 1 Y N N N N N -1.842 11.335 -4.584 5.295  -0.639 -0.178 C6  A1AJF 5  
A1AJF C7  C4  C 0 1 N N N N N N -2.186 15.311 -3.122 1.007  0.013  -0.972 C7  A1AJF 6  
A1AJF C8  C5  C 0 1 Y N N N N N -2.291 15.336 -0.159 -2.581 0.257  -0.148 C8  A1AJF 7  
A1AJF C10 C6  C 0 1 Y N N N N N -4.297 15.601 0.797  -4.530 1.330  0.208  C10 A1AJF 8  
A1AJF C9  C7  C 0 1 Y N N N N N -3.690 15.512 -0.414 -3.247 1.558  -0.116 C9  A1AJF 9  
A1AJF N5  N3  N 0 1 Y N N N N N -3.370 15.482 1.807  -4.733 -0.014 0.385  N5  A1AJF 10 
A1AJF C11 C8  C 0 1 Y N N N N N -2.137 15.306 1.234  -3.565 -0.695 0.175  C11 A1AJF 11 
A1AJF N6  N4  N 0 1 Y N N N N N -0.974 15.150 1.888  -3.218 -1.981 0.216  N6  A1AJF 12 
A1AJF C   C9  C 0 1 Y N N N N N 0.090  15.058 1.086  -1.982 -2.351 -0.041 C   A1AJF 13 
A1AJF C1  C10 C 0 1 Y N N N N N -1.054 15.202 -0.867 -1.276 -0.185 -0.408 C1  A1AJF 14 
A1AJF N   N5  N 0 1 Y N N N N N 0.139  15.065 -0.252 -1.028 -1.491 -0.348 N   A1AJF 15 
A1AJF C3  C11 C 0 1 N N N N N N -0.196 15.217 -4.469 1.409  1.596  0.792  C3  A1AJF 16 
A1AJF C2  C12 C 0 1 N N N N N N 0.238  15.111 -3.016 -0.071 1.686  0.365  C2  A1AJF 17 
A1AJF N2  N6  N 0 1 Y N N N N N -1.900 13.403 -4.773 3.315  0.263  -0.088 N2  A1AJF 18 
A1AJF N4  N7  N 0 1 Y N N N N N -1.570 12.421 -3.895 4.445  0.049  -0.895 N4  A1AJF 19 
A1AJF H6  H1  H 0 1 N N N N N N -2.174 15.409 -5.240 2.312  1.757  -1.200 H6  A1AJF 20 
A1AJF H7  H2  H 0 1 N N N N N N -2.708 13.412 -6.755 2.914  -0.355 1.945  H7  A1AJF 21 
A1AJF H8  H3  H 0 1 N N N N N N -1.685 10.344 -4.185 6.270  -0.969 -0.506 H8  A1AJF 22 
A1AJF H9  H4  H 0 1 N N N N N N -2.542 16.349 -3.200 1.041  -0.923 -0.414 H9  A1AJF 23 
A1AJF H10 H5  H 0 1 N N N N N N -3.000 14.671 -2.749 1.137  -0.175 -2.037 H10 A1AJF 24 
A1AJF H12 H6  H 0 1 N N N N N N -5.357 15.745 0.947  -5.288 2.092  0.314  H12 A1AJF 25 
A1AJF H11 H7  H 0 1 N N N N N N -4.168 15.564 -1.381 -2.793 2.518  -0.315 H11 A1AJF 26 
A1AJF H   H8  H 0 1 N N N N N N -3.562 15.518 2.788  -5.580 -0.422 0.624  H   A1AJF 27 
A1AJF H1  H9  H 0 1 N N N N N N 1.043  14.965 1.586  -1.738 -3.402 -0.002 H1  A1AJF 28 
A1AJF H4  H10 H 0 1 N N N N N N -0.078 16.248 -4.835 1.523  0.938  1.653  H4  A1AJF 29 
A1AJF H5  H11 H 0 1 N N N N N N 0.391  14.534 -5.100 1.811  2.586  1.009  H5  A1AJF 30 
A1AJF H2  H12 H 0 1 N N N N N N 0.929  15.926 -2.754 -0.295 2.691  0.010  H2  A1AJF 31 
A1AJF H3  H13 H 0 1 N N N N N N 0.723  14.143 -2.823 -0.716 1.436  1.208  H3  A1AJF 32 
# 
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 
A1AJF C   N   DOUB Y N 1  
A1AJF N   C1  SING Y N 2  
A1AJF N1  C1  SING N N 3  
A1AJF N1  C2  SING N N 4  
A1AJF C2  C3  SING N N 5  
A1AJF C3  C4  SING N N 6  
A1AJF N2  C4  SING N N 7  
A1AJF N2  C5  SING Y N 8  
A1AJF C5  N3  DOUB Y N 9  
A1AJF N3  C6  SING Y N 10 
A1AJF C6  N4  DOUB Y N 11 
A1AJF N4  N2  SING Y N 12 
A1AJF C4  C7  SING N N 13 
A1AJF C7  N1  SING N N 14 
A1AJF C1  C8  DOUB Y N 15 
A1AJF C8  C9  SING Y N 16 
A1AJF C9  C10 DOUB Y N 17 
A1AJF N5  C10 SING Y N 18 
A1AJF C11 N5  SING Y N 19 
A1AJF C8  C11 SING Y N 20 
A1AJF N6  C11 DOUB Y N 21 
A1AJF C   N6  SING Y N 22 
A1AJF C4  H6  SING N N 23 
A1AJF C5  H7  SING N N 24 
A1AJF C6  H8  SING N N 25 
A1AJF C7  H9  SING N N 26 
A1AJF C7  H10 SING N N 27 
A1AJF C10 H12 SING N N 28 
A1AJF C9  H11 SING N N 29 
A1AJF N5  H   SING N N 30 
A1AJF C   H1  SING N N 31 
A1AJF C3  H4  SING N N 32 
A1AJF C3  H5  SING N N 33 
A1AJF C2  H2  SING N N 34 
A1AJF C2  H3  SING N N 35 
# 
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 
A1AJF SMILES           ACDLabs              12.01 "C1CC(CN1c1ncnc2[NH]ccc21)n1cncn1"                                                                                       
A1AJF InChI            InChI                1.06  "InChI=1S/C12H13N7/c1-3-14-11-10(1)12(16-7-15-11)18-4-2-9(5-18)19-8-13-6-17-19/h1,3,6-9H,2,4-5H2,(H,14,15,16)/t9-/m0/s1" 
A1AJF InChIKey         InChI                1.06  XAFNVRMYELKWLB-VIFPVBQESA-N                                                                                              
A1AJF SMILES_CANONICAL CACTVS               3.385 "C1CN(C[C@@H]1n2cncn2)c3ncnc4[nH]ccc34"                                                                                  
A1AJF SMILES           CACTVS               3.385 "C1CN(C[CH]1n2cncn2)c3ncnc4[nH]ccc34"                                                                                    
A1AJF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CC[C@H](C3)n4cncn4"                                                                                 
A1AJF SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CCC(C3)n4cncn4"                                                                                     
# 
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 
A1AJF "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine"    
A1AJF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{R})-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJF "Create component" 2024-04-03 RCSB 
A1AJF "Initial release"  2024-05-15 RCSB 
# 
