data_A1BAI
# 
_chem_comp.id                                    A1BAI 
_chem_comp.name                                  "(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-25 
_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                        220.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAI 
_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        7HEY 
_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 
A1BAI N2  N1  N 0 1 Y N N N N N 14.614 -0.193 4.089  -0.374 -1.306 -0.664 N2  A1BAI 1  
A1BAI C3  C1  C 0 1 N N R N N N 13.876 -0.483 1.231  2.062  -0.123 0.047  C3  A1BAI 2  
A1BAI C6  C2  C 0 1 Y N N N N N 15.301 2.100  5.268  -2.811 -0.195 -0.251 C6  A1BAI 3  
A1BAI C9  C3  C 0 1 Y N N N N N 15.750 4.230  4.686  -3.440 1.753  0.668  C9  A1BAI 4  
A1BAI C1  C4  C 0 1 N N N N N N 16.121 -1.249 0.148  1.361  -2.214 1.219  C1  A1BAI 5  
A1BAI C10 C5  C 0 1 N N S N N N 12.326 -0.231 0.876  3.155  0.945  -0.051 C10 A1BAI 6  
A1BAI C11 C6  C 0 1 N N N N N N 11.580 0.348  2.093  2.833  1.899  -1.203 C11 A1BAI 7  
A1BAI C2  C7  C 0 1 N N N N N N 14.615 -0.993 -0.071 2.384  -1.077 1.199  C2  A1BAI 8  
A1BAI C4  C8  C 0 1 Y N N N N N 14.788 0.898  3.244  -0.401 -0.111 -0.080 C4  A1BAI 9  
A1BAI C5  C9  C 0 1 Y N N N N N 14.803 -0.053 5.447  -1.490 -1.915 -1.021 C5  A1BAI 10 
A1BAI C7  C10 C 0 1 Y N N N N N 15.157 2.166  3.859  -1.648 0.490  0.147  C7  A1BAI 11 
A1BAI C8  C11 C 0 1 Y N N N N N 15.452 3.538  3.523  -2.099 1.749  0.738  C8  A1BAI 12 
A1BAI N1  N2  N 0 1 N N N N N N 14.574 0.697  1.860  0.770  0.522  0.293  N1  A1BAI 13 
A1BAI N3  N3  N 0 1 Y N N N N N 15.144 1.050  6.132  -2.680 -1.388 -0.828 N3  A1BAI 14 
A1BAI N4  N4  N 0 1 Y N N N N N 15.666 3.354  5.811  -3.878 0.595  0.079  N4  A1BAI 15 
A1BAI O1  O1  O 0 1 N N N N N N 11.756 -1.448 0.499  4.415  0.315  -0.292 O1  A1BAI 16 
A1BAI H1  H1  H 0 1 N N N N N N 13.900 -1.310 1.956  2.017  -0.683 -0.887 H1  A1BAI 17 
A1BAI H11 H2  H 0 1 N N N N N N 16.008 5.278  4.735  -4.078 2.549  1.023  H11 A1BAI 18 
A1BAI H5  H3  H 0 1 N N N N N N 16.574 -1.600 -0.791 1.590  -2.894 2.040  H5  A1BAI 19 
A1BAI H3  H4  H 0 1 N N N N N N 16.609 -0.315 0.464  0.362  -1.802 1.357  H3  A1BAI 20 
A1BAI H4  H5  H 0 1 N N N N N N 16.253 -2.014 0.927  1.403  -2.757 0.275  H4  A1BAI 21 
A1BAI H2  H6  H 0 1 N N N N N N 12.280 0.496  0.052  3.200  1.505  0.883  H2  A1BAI 22 
A1BAI H14 H7  H 0 1 N N N N N N 12.037 1.306  2.382  1.872  2.379  -1.020 H14 A1BAI 23 
A1BAI H13 H8  H 0 1 N N N N N N 10.523 0.509  1.833  3.611  2.659  -1.273 H13 A1BAI 24 
A1BAI H15 H9  H 0 1 N N N N N N 11.647 -0.358 2.934  2.787  1.339  -2.137 H15 A1BAI 25 
A1BAI H6  H10 H 0 1 N N N N N N 14.500 -0.234 -0.859 3.383  -1.489 1.061  H6  A1BAI 26 
A1BAI H7  H11 H 0 1 N N N N N N 14.144 -1.933 -0.396 2.342  -0.534 2.143  H7  A1BAI 27 
A1BAI H9  H12 H 0 1 N N N N N N 14.658 -0.946 6.036  -1.423 -2.884 -1.492 H9  A1BAI 28 
A1BAI H10 H13 H 0 1 N N N N N N 15.442 3.957  2.528  -1.473 2.526  1.152  H10 A1BAI 29 
A1BAI H8  H14 H 0 1 N N N N N N 15.486 0.711  1.449  0.736  1.394  0.718  H8  A1BAI 30 
A1BAI H12 H15 H 0 1 N N N N N N 15.829 3.578  6.772  -4.807 0.370  -0.082 H12 A1BAI 31 
A1BAI H16 H16 H 0 1 N N N N N N 10.840 -1.316 0.286  5.155  0.933  -0.365 H16 A1BAI 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 
A1BAI C2  C1  SING N N 1  
A1BAI C2  C3  SING N N 2  
A1BAI O1  C10 SING N N 3  
A1BAI C10 C3  SING N N 4  
A1BAI C10 C11 SING N N 5  
A1BAI C3  N1  SING N N 6  
A1BAI N1  C4  SING N N 7  
A1BAI C4  C7  DOUB Y N 8  
A1BAI C4  N2  SING Y N 9  
A1BAI C8  C7  SING Y N 10 
A1BAI C8  C9  DOUB Y N 11 
A1BAI C7  C6  SING Y N 12 
A1BAI N2  C5  DOUB Y N 13 
A1BAI C9  N4  SING Y N 14 
A1BAI C6  N4  SING Y N 15 
A1BAI C6  N3  DOUB Y N 16 
A1BAI C5  N3  SING Y N 17 
A1BAI C3  H1  SING N N 18 
A1BAI C9  H11 SING N N 19 
A1BAI C1  H5  SING N N 20 
A1BAI C1  H3  SING N N 21 
A1BAI C1  H4  SING N N 22 
A1BAI C10 H2  SING N N 23 
A1BAI C11 H14 SING N N 24 
A1BAI C11 H13 SING N N 25 
A1BAI C11 H15 SING N N 26 
A1BAI C2  H6  SING N N 27 
A1BAI C2  H7  SING N N 28 
A1BAI C5  H9  SING N N 29 
A1BAI C8  H10 SING N N 30 
A1BAI N1  H8  SING N N 31 
A1BAI N4  H12 SING N N 32 
A1BAI O1  H16 SING N N 33 
# 
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 
A1BAI SMILES           ACDLabs              14.52   "CC(O)C(CC)Nc1ncnc2[NH]ccc21"                                                                                        
A1BAI InChI            InChI                1.06    "InChI=1S/C11H16N4O/c1-3-9(7(2)16)15-11-8-4-5-12-10(8)13-6-14-11/h4-7,9,16H,3H2,1-2H3,(H2,12,13,14,15)/t7-,9+/m0/s1" 
A1BAI InChIKey         InChI                1.06    VYTCPBZTRGOQDC-IONNQARKSA-N                                                                                          
A1BAI SMILES_CANONICAL CACTVS               3.385   "CC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](C)O"                                                                               
A1BAI SMILES           CACTVS               3.385   "CC[CH](Nc1ncnc2[nH]ccc12)[CH](C)O"                                                                                  
A1BAI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H]([C@H](C)O)Nc1c2cc[nH]c2ncn1"                                                                                
A1BAI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(C(C)O)Nc1c2cc[nH]c2ncn1"                                                                                        
# 
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 
A1BAI "SYSTEMATIC NAME" ACDLabs              14.52   "(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol"        
A1BAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},3~{R})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentan-2-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 
A1BAI "Create component" 2024-09-25 RCSB 
A1BAI "Initial release"  2025-06-11 RCSB 
# 
