data_A1INI
# 
_chem_comp.id                                    A1INI 
_chem_comp.name                                  "(2R)-2-[(9-isopropyl-6-{[(3S)-1-(methylsulfonyl)-3-pyrrolidinyl]amino}-9H-purin-2-yl)amino]-3-methyl-1-butanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H31 N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{R})-3-methyl-2-[[6-[[(3~{S})-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        425.549 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INI 
_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        9GNO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1INI C1  C1  C 0 1 N N N N N N -0.225 24.484 10.153 3.434  3.884  -0.663 C1  A1INI 1  
A1INI C2  C2  C 0 1 N N N N N N -0.925 24.730 11.485 2.756  5.255  -0.659 C2  A1INI 2  
A1INI C3  C3  C 0 1 N N R N N N 0.643  25.687 9.708  2.524  2.864  0.026  C3  A1INI 3  
A1INI N6  N1  N 0 1 N N N N N N 5.540  26.472 6.783  -4.016 0.560  -0.109 N6  A1INI 4  
A1INI C7  C4  C 0 1 Y N N N N N 1.033  30.162 7.559  0.797  -1.794 0.137  C7  A1INI 5  
A1INI C8  C5  C 0 1 Y N N N N N -0.063 30.141 8.385  2.191  -1.897 0.001  C8  A1INI 6  
A1INI C9  C6  C 0 1 Y N N N N N 0.229  32.119 7.510  1.283  -3.906 0.068  C9  A1INI 7  
A1INI C10 C7  C 0 1 N N N N N N -1.779 31.910 9.076  3.795  -3.847 -0.176 C10 A1INI 8  
A1INI C11 C8  C 0 1 N N N N N N -1.570 31.952 10.570 4.079  -4.729 1.042  C11 A1INI 9  
A1INI C12 C9  C 0 1 N N N N N N -3.004 31.078 8.731  3.839  -4.700 -1.445 C12 A1INI 10 
A1INI C13 C10 C 0 1 N N S N N N 3.526  27.606 6.426  -1.717 0.994  0.413  C13 A1INI 11 
A1INI C14 C11 C 0 1 N N N N N N 4.237  27.504 5.081  -1.994 1.558  -1.007 C14 A1INI 12 
A1INI C15 C12 C 0 1 N N N N N N 5.175  26.347 5.342  -3.356 0.930  -1.370 C15 A1INI 13 
A1INI C16 C13 C 0 1 N N N N N N 4.638  27.431 7.465  -3.145 0.954  1.014  C16 A1INI 14 
A1INI O2  O1  O 0 1 N N N N N N 6.605  25.553 8.801  -5.965 0.225  1.309  O2  A1INI 15 
A1INI S   S1  S 0 1 N N N N N N 6.090  25.145 7.529  -5.494 -0.173 0.029  S   A1INI 16 
A1INI O1  O2  O 0 1 N N N N N N 6.966  24.499 6.604  -6.184 0.206  -1.155 O1  A1INI 17 
A1INI C17 C14 C 0 1 N N N N N N 4.720  24.095 7.820  -5.124 -1.948 0.009  C17 A1INI 18 
A1INI N5  N2  N 0 1 N N N N N N 2.823  28.853 6.652  -1.141 -0.351 0.341  N5  A1INI 19 
A1INI C6  C15 C 0 1 Y N N N N N 1.738  28.964 7.428  0.227  -0.511 0.207  C6  A1INI 20 
A1INI N1  N3  N 0 1 Y N N N N N 1.318  27.877 8.105  1.031  0.545  0.143  N1  A1INI 21 
A1INI N4  N4  N 0 1 Y N N N N N 1.205  31.419 7.007  0.304  -3.056 0.175  N4  A1INI 22 
A1INI N3  N5  N 0 1 Y N N N N N -0.587 31.409 8.351  2.469  -3.240 -0.041 N3  A1INI 23 
A1INI N2  N6  N 0 1 Y N N N N N -0.513 29.090 9.073  2.920  -0.787 -0.056 N2  A1INI 24 
A1INI C5  C16 C 0 1 Y N N N N N 0.229  27.995 8.883  2.343  0.402  0.014  C5  A1INI 25 
A1INI N   N7  N 0 1 N N N N N N -0.175 26.877 9.559  3.137  1.535  -0.049 N   A1INI 26 
A1INI C4  C17 C 0 1 N N N N N N 1.787  25.990 10.652 2.336  3.256  1.492  C4  A1INI 27 
A1INI O   O3  O 0 1 N N N N N N 2.725  24.926 10.600 3.613  3.382  2.120  O   A1INI 28 
A1INI C   C18 C 0 1 N N N N N N -1.222 24.047 9.088  3.691  3.446  -2.106 C   A1INI 29 
A1INI H5  H1  H 0 1 N N N N N N 0.465  23.641 10.308 4.381  3.945  -0.127 H5  A1INI 30 
A1INI H8  H2  H 0 1 N N N N N N -0.185 25.044 12.236 1.766  5.173  -1.108 H8  A1INI 31 
A1INI H7  H3  H 0 1 N N N N N N -1.680 25.520 11.362 2.660  5.611  0.367  H7  A1INI 32 
A1INI H6  H4  H 0 1 N N N N N N -1.415 23.803 11.818 3.358  5.960  -1.233 H6  A1INI 33 
A1INI H   H5  H 0 1 N N N N N N 1.075  25.435 8.728  1.556  2.845  -0.473 H   A1INI 34 
A1INI H13 H6  H 0 1 N N N N N N 0.077  33.164 7.285  1.174  -4.981 0.068  H13 A1INI 35 
A1INI H14 H7  H 0 1 N N N N N N -1.973 32.939 8.738  4.549  -3.062 -0.240 H14 A1INI 36 
A1INI H15 H8  H 0 1 N N N N N N -2.481 32.330 11.058 5.066  -5.181 0.942  H15 A1INI 37 
A1INI H17 H9  H 0 1 N N N N N N -1.350 30.939 10.938 4.048  -4.121 1.946  H17 A1INI 38 
A1INI H16 H10 H 0 1 N N N N N N -0.726 32.618 10.803 3.325  -5.514 1.105  H16 A1INI 39 
A1INI H18 H11 H 0 1 N N N N N N -3.876 31.465 9.278  3.637  -4.072 -2.312 H18 A1INI 40 
A1INI H19 H12 H 0 1 N N N N N N -3.194 31.137 7.649  4.826  -5.152 -1.545 H19 A1INI 41 
A1INI H20 H13 H 0 1 N N N N N N -2.828 30.030 9.016  3.085  -5.485 -1.381 H20 A1INI 42 
A1INI H1  H14 H 0 1 N N N N N N 2.825  26.764 6.518  -1.072 1.664  0.981  H1  A1INI 43 
A1INI H23 H15 H 0 1 N N N N N N 3.532  27.278 4.267  -2.065 2.645  -0.983 H23 A1INI 44 
A1INI H22 H16 H 0 1 N N N N N N 4.788  28.426 4.844  -1.222 1.236  -1.707 H22 A1INI 45 
A1INI H25 H17 H 0 1 N N N N N N 4.671  25.388 5.152  -3.204 0.042  -1.983 H25 A1INI 46 
A1INI H24 H18 H 0 1 N N N N N N 6.070  26.423 4.707  -3.967 1.655  -1.908 H24 A1INI 47 
A1INI H27 H19 H 0 1 N N N N N N 4.247  27.014 8.405  -3.427 1.939  1.387  H27 A1INI 48 
A1INI H26 H20 H 0 1 N N N N N N 5.148  28.384 7.671  -3.200 0.215  1.813  H26 A1INI 49 
A1INI H28 H21 H 0 1 N N N N N N 5.060  23.180 8.328  -4.470 -2.192 0.847  H28 A1INI 50 
A1INI H30 H22 H 0 1 N N N N N N 3.987  24.616 8.454  -6.051 -2.514 0.096  H30 A1INI 51 
A1INI H29 H23 H 0 1 N N N N N N 4.252  23.829 6.861  -4.627 -2.206 -0.926 H29 A1INI 52 
A1INI H21 H24 H 0 1 N N N N N N 2.545  29.177 5.748  -1.717 -1.129 0.388  H21 A1INI 53 
A1INI H12 H25 H 0 1 N N N N N N -1.016 26.575 9.109  4.099  1.449  -0.143 H12 A1INI 54 
A1INI H9  H26 H 0 1 N N N N N N 2.276  26.928 10.349 1.808  4.209  1.548  H9  A1INI 55 
A1INI H10 H27 H 0 1 N N N N N N 1.402  26.092 11.677 1.754  2.488  2.002  H10 A1INI 56 
A1INI H11 H28 H 0 1 N N N N N N 3.446  25.110 11.191 3.570  3.630  3.054  H11 A1INI 57 
A1INI H4  H29 H 0 1 N N N N N N -0.694 23.876 8.138  2.743  3.384  -2.641 H4  A1INI 58 
A1INI H2  H30 H 0 1 N N N N N N -1.714 23.116 9.406  4.338  4.173  -2.596 H2  A1INI 59 
A1INI H3  H31 H 0 1 N N N N N N -1.979 24.833 8.950  4.174  2.469  -2.108 H3  A1INI 60 
# 
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 
A1INI C   C1  SING N N 1  
A1INI C2  C1  SING N N 2  
A1INI C1  C3  SING N N 3  
A1INI C4  C3  SING N N 4  
A1INI O   C4  SING N N 5  
A1INI C3  N   SING N N 6  
A1INI N   C5  SING N N 7  
A1INI C5  N1  DOUB Y N 8  
A1INI N1  C6  SING Y N 9  
A1INI C7  C6  DOUB Y N 10 
A1INI C7  C8  SING Y N 11 
A1INI N2  C8  DOUB Y N 12 
A1INI C5  N2  SING Y N 13 
A1INI C8  N3  SING Y N 14 
A1INI N3  C9  SING Y N 15 
A1INI C9  N4  DOUB Y N 16 
A1INI N4  C7  SING Y N 17 
A1INI C10 N3  SING N N 18 
A1INI C11 C10 SING N N 19 
A1INI C12 C10 SING N N 20 
A1INI C6  N5  SING N N 21 
A1INI N5  C13 SING N N 22 
A1INI C13 C14 SING N N 23 
A1INI C14 C15 SING N N 24 
A1INI C15 N6  SING N N 25 
A1INI C16 N6  SING N N 26 
A1INI C13 C16 SING N N 27 
A1INI N6  S   SING N N 28 
A1INI O1  S   DOUB N N 29 
A1INI S   O2  DOUB N N 30 
A1INI C17 S   SING N N 31 
A1INI C1  H5  SING N N 32 
A1INI C2  H8  SING N N 33 
A1INI C2  H7  SING N N 34 
A1INI C2  H6  SING N N 35 
A1INI C3  H   SING N N 36 
A1INI C9  H13 SING N N 37 
A1INI C10 H14 SING N N 38 
A1INI C11 H15 SING N N 39 
A1INI C11 H17 SING N N 40 
A1INI C11 H16 SING N N 41 
A1INI C12 H18 SING N N 42 
A1INI C12 H19 SING N N 43 
A1INI C12 H20 SING N N 44 
A1INI C13 H1  SING N N 45 
A1INI C14 H23 SING N N 46 
A1INI C14 H22 SING N N 47 
A1INI C15 H25 SING N N 48 
A1INI C15 H24 SING N N 49 
A1INI C16 H27 SING N N 50 
A1INI C16 H26 SING N N 51 
A1INI C17 H28 SING N N 52 
A1INI C17 H30 SING N N 53 
A1INI C17 H29 SING N N 54 
A1INI N5  H21 SING N N 55 
A1INI N   H12 SING N N 56 
A1INI C4  H9  SING N N 57 
A1INI C4  H10 SING N N 58 
A1INI O   H11 SING N N 59 
A1INI C   H4  SING N N 60 
A1INI C   H2  SING N N 61 
A1INI C   H3  SING N N 62 
# 
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 
A1INI InChI            InChI                1.06  "InChI=1S/C18H31N7O3S/c1-11(2)14(9-26)21-18-22-16(15-17(23-18)25(10-19-15)12(3)4)20-13-6-7-24(8-13)29(5,27)28/h10-14,26H,6-9H2,1-5H3,(H2,20,21,22,23)/t13-,14-/m0/s1" 
A1INI InChIKey         InChI                1.06  YDBYHBVECBWXQD-KBPBESRZSA-N                                                                                                                                           
A1INI SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1"                                                                                                     
A1INI SMILES           CACTVS               3.385 "CC(C)[CH](CO)Nc1nc(N[CH]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1"                                                                                                       
A1INI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)N[C@H]3CCN(C3)S(=O)(=O)C"                                                                                                     
A1INI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NC3CCN(C3)S(=O)(=O)C"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1INI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-3-methyl-2-[[6-[[(3~{S})-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-yl-purin-2-yl]amino]butan-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 
A1INI "Create component" 2024-09-11 PDBE 
A1INI "Initial release"  2025-09-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1INI 
_pdbx_chem_comp_synonyms.name         "(2~{R})-3-methyl-2-[[6-[[(3~{S})-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
