data_A1BAA
# 
_chem_comp.id                                    A1BAA 
_chem_comp.name                                  "2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_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                        234.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAA 
_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        7HEU 
_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 
A1BAA O1  O1  O 0 1 N N N N N N 14.812 -1.353 -0.342 4.321  0.521  0.035  O1  A1BAA 1  
A1BAA C1  C1  C 0 1 N N N N N N 13.392 2.300  0.046  1.961  0.139  -2.488 C1  A1BAA 2  
A1BAA C2  C2  C 0 1 N N N N N N 13.203 0.781  0.002  2.104  -0.772 -1.268 C2  A1BAA 3  
A1BAA C3  C3  C 0 1 N N N N N N 13.651 0.052  1.336  1.950  0.057  0.009  C3  A1BAA 4  
A1BAA C4  C4  C 0 1 N N N N N N 12.365 -0.375 2.189  2.093  -0.854 1.230  C4  A1BAA 5  
A1BAA C5  C5  C 0 1 N N N N N N 11.495 0.796  2.681  1.815  -0.051 2.501  C5  A1BAA 6  
A1BAA C6  C6  C 0 1 N N N N N N 14.447 -1.299 1.020  3.032  1.137  0.049  C6  A1BAA 7  
A1BAA C7  C7  C 0 1 Y N N N N N 14.790 1.041  3.545  -0.513 -0.093 -0.007 C7  A1BAA 8  
A1BAA C8  C8  C 0 1 Y N N N N N 14.856 -0.102 5.684  -1.516 -2.169 -0.069 C8  A1BAA 9  
A1BAA C10 C9  C 0 1 Y N N N N N 15.131 2.262  4.264  -1.787 0.494  0.007  C10 A1BAA 10 
A1BAA C11 C10 C 0 1 Y N N N N N 15.380 3.686  4.000  -2.296 1.864  0.044  C11 A1BAA 11 
A1BAA C12 C11 C 0 1 Y N N N N N 15.661 4.302  5.218  -3.637 1.780  0.039  C12 A1BAA 12 
A1BAA C9  C12 C 0 1 Y N N N N N 15.294 2.116  5.702  -2.917 -0.344 -0.020 C9  A1BAA 13 
A1BAA N1  N1  N 0 1 N N N N N N 14.598 0.989  2.130  0.628  0.689  0.024  N1  A1BAA 14 
A1BAA N2  N2  N 0 1 Y N N N N N 14.667 -0.117 4.308  -0.430 -1.419 -0.045 N2  A1BAA 15 
A1BAA N3  N3  N 0 1 Y N N N N N 15.171 0.961  6.445  -2.730 -1.663 -0.057 N3  A1BAA 16 
A1BAA N4  N4  N 0 1 Y N N N N N 15.605 3.350  6.174  -4.020 0.464  0.000  N4  A1BAA 17 
A1BAA H13 H1  H 0 1 N N N N N N 15.283 -2.160 -0.512 5.057  1.147  0.059  H13 A1BAA 18 
A1BAA H2  H2  H 0 1 N N N N N N 13.063 2.739  -0.907 0.978  0.609  -2.477 H2  A1BAA 19 
A1BAA H1  H3  H 0 1 N N N N N N 12.795 2.720  0.869  2.732  0.909  -2.459 H1  A1BAA 20 
A1BAA H3  H4  H 0 1 N N N N N N 14.455 2.533  0.209  2.071  -0.452 -3.398 H3  A1BAA 21 
A1BAA H4  H5  H 0 1 N N N N N N 12.138 0.567  -0.172 1.333  -1.542 -1.296 H4  A1BAA 22 
A1BAA H5  H6  H 0 1 N N N N N N 13.798 0.380  -0.831 3.087  -1.243 -1.279 H5  A1BAA 23 
A1BAA H6  H7  H 0 1 N N N N N N 11.739 -1.025 1.561  1.380  -1.676 1.156  H6  A1BAA 24 
A1BAA H7  H8  H 0 1 N N N N N N 12.710 -0.937 3.069  3.106  -1.255 1.267  H7  A1BAA 25 
A1BAA H8  H9  H 0 1 N N N N N N 10.641 0.404  3.254  2.529  0.770  2.575  H8  A1BAA 26 
A1BAA H10 H10 H 0 1 N N N N N N 12.097 1.454  3.325  0.802  0.350  2.464  H10 A1BAA 27 
A1BAA H9  H11 H 0 1 N N N N N N 11.125 1.367  1.816  1.917  -0.700 3.371  H9  A1BAA 28 
A1BAA H12 H12 H 0 1 N N N N N N 13.805 -2.161 1.257  2.922  1.728  0.959  H12 A1BAA 29 
A1BAA H11 H13 H 0 1 N N N N N N 15.355 -1.337 1.639  2.930  1.786  -0.820 H11 A1BAA 30 
A1BAA H15 H14 H 0 1 N N N N N N 14.737 -1.045 6.198  -1.404 -3.243 -0.100 H15 A1BAA 31 
A1BAA H16 H15 H 0 1 N N N N N N 15.350 4.169  3.034  -1.708 2.769  0.072  H16 A1BAA 32 
A1BAA H17 H16 H 0 1 N N N N N N 15.883 5.348  5.369  -4.312 2.623  0.061  H17 A1BAA 33 
A1BAA H14 H17 H 0 1 N N N N N N 15.508 0.808  1.756  0.553  1.656  0.055  H14 A1BAA 34 
A1BAA H18 H18 H 0 1 N N N N N N 15.777 3.537  7.141  -4.938 0.153  -0.011 H18 A1BAA 35 
# 
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 
A1BAA O1  C6  SING N N 1  
A1BAA C2  C1  SING N N 2  
A1BAA C2  C3  SING N N 3  
A1BAA C6  C3  SING N N 4  
A1BAA C3  N1  SING N N 5  
A1BAA C3  C4  SING N N 6  
A1BAA N1  C7  SING N N 7  
A1BAA C4  C5  SING N N 8  
A1BAA C7  C10 DOUB Y N 9  
A1BAA C7  N2  SING Y N 10 
A1BAA C11 C10 SING Y N 11 
A1BAA C11 C12 DOUB Y N 12 
A1BAA C10 C9  SING Y N 13 
A1BAA N2  C8  DOUB Y N 14 
A1BAA C12 N4  SING Y N 15 
A1BAA C8  N3  SING Y N 16 
A1BAA C9  N4  SING Y N 17 
A1BAA C9  N3  DOUB Y N 18 
A1BAA O1  H13 SING N N 19 
A1BAA C1  H2  SING N N 20 
A1BAA C1  H1  SING N N 21 
A1BAA C1  H3  SING N N 22 
A1BAA C2  H4  SING N N 23 
A1BAA C2  H5  SING N N 24 
A1BAA C4  H6  SING N N 25 
A1BAA C4  H7  SING N N 26 
A1BAA C5  H8  SING N N 27 
A1BAA C5  H10 SING N N 28 
A1BAA C5  H9  SING N N 29 
A1BAA C6  H12 SING N N 30 
A1BAA C6  H11 SING N N 31 
A1BAA C8  H15 SING N N 32 
A1BAA C11 H16 SING N N 33 
A1BAA C12 H17 SING N N 34 
A1BAA N1  H14 SING N N 35 
A1BAA N4  H18 SING N N 36 
# 
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 
A1BAA SMILES           ACDLabs              14.52   "CCC(CC)(CO)Nc1ncnc2[NH]ccc21"                                                                                 
A1BAA InChI            InChI                1.06    "InChI=1S/C12H18N4O/c1-3-12(4-2,7-17)16-11-9-5-6-13-10(9)14-8-15-11/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,14,15,16)" 
A1BAA InChIKey         InChI                1.06    VUJCFBMRCUHBRX-UHFFFAOYSA-N                                                                                    
A1BAA SMILES_CANONICAL CACTVS               3.385   "CCC(CC)(CO)Nc1ncnc2[nH]ccc12"                                                                                 
A1BAA SMILES           CACTVS               3.385   "CCC(CC)(CO)Nc1ncnc2[nH]ccc12"                                                                                 
A1BAA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(CC)(CO)Nc1c2cc[nH]c2ncn1"                                                                                 
A1BAA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(CC)(CO)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 
A1BAA "SYSTEMATIC NAME" ACDLabs              14.52   "2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol"  
A1BAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-ethyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)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 
A1BAA "Create component" 2024-09-24 RCSB 
A1BAA "Initial release"  2025-06-11 RCSB 
# 
