data_A1BCC
# 
_chem_comp.id                                    A1BCC 
_chem_comp.name                                  "2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_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                        206.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCC 
_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        7HFX 
_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 
A1BCC N2  N1  N 0 1 Y N N N N N 14.681 -0.590 4.378  -0.166 -1.407 -0.000 N2  A1BCC 1  
A1BCC C3  C1  C 0 1 N N N N N N 13.889 -1.046 -0.004 2.358  -0.785 -1.250 C3  A1BCC 2  
A1BCC C6  C2  C 0 1 Y N N N N N 14.924 -0.285 5.701  -1.249 -2.164 -0.000 C6  A1BCC 3  
A1BCC C9  C3  C 0 1 Y N N N N N 15.325 3.088  3.334  -2.053 1.867  -0.000 C9  A1BCC 4  
A1BCC C1  C4  C 0 1 N N N N N N 16.139 -1.491 1.076  2.358  -0.786 1.249  C1  A1BCC 5  
A1BCC C10 C5  C 0 1 Y N N N N N 15.653 3.929  4.390  -3.393 1.775  -0.000 C10 A1BCC 6  
A1BCC C2  C6  C 0 1 N N N N N N 14.650 -1.191 1.320  2.204  0.085  -0.000 C2  A1BCC 7  
A1BCC C4  C7  C 0 1 N N N N N N 13.993 -2.454 2.093  3.280  1.172  0.000  C4  A1BCC 8  
A1BCC C5  C8  C 0 1 Y N N N N N 14.768 0.416  3.411  -0.258 -0.080 -0.000 C5  A1BCC 9  
A1BCC C7  C9  C 0 1 Y N N N N N 15.328 1.889  5.279  -2.660 -0.346 0.000  C7  A1BCC 10 
A1BCC C8  C10 C 0 1 Y N N N N N 15.102 1.747  3.857  -1.535 0.500  0.000  C8  A1BCC 11 
A1BCC N1  N2  N 0 1 N N N N N N 14.498 0.129  2.059  0.879  0.709  0.000  N1  A1BCC 12 
A1BCC N3  N3  N 0 1 Y N N N N N 15.246 0.902  6.215  -2.466 -1.664 0.000  N3  A1BCC 13 
A1BCC N4  N4  N 0 1 Y N N N N N 15.648 3.189  5.544  -3.768 0.456  0.000  N4  A1BCC 14 
A1BCC O1  O1  O 0 1 N N N N N N 14.886 -2.970 3.060  4.573  0.563  0.000  O1  A1BCC 15 
A1BCC H6  H1  H 0 1 N N N N N N 12.830 -0.832 0.203  1.591  -1.559 -1.250 H6  A1BCC 16 
A1BCC H4  H2  H 0 1 N N N N N N 14.322 -0.220 -0.587 2.248  -0.164 -2.139 H4  A1BCC 17 
A1BCC H5  H3  H 0 1 N N N N N N 13.969 -1.981 -0.577 3.344  -1.249 -1.250 H5  A1BCC 18 
A1BCC H11 H4  H 0 1 N N N N N N 14.844 -1.103 6.402  -1.130 -3.237 -0.001 H11 A1BCC 19 
A1BCC H12 H5  H 0 1 N N N N N N 15.248 3.380  2.297  -1.470 2.776  -0.000 H12 A1BCC 20 
A1BCC H1  H6  H 0 1 N N N N N N 16.657 -1.589 2.042  3.344  -1.250 1.249  H1  A1BCC 21 
A1BCC H3  H7  H 0 1 N N N N N N 16.236 -2.430 0.511  2.248  -0.166 2.139  H3  A1BCC 22 
A1BCC H2  H8  H 0 1 N N N N N N 16.589 -0.669 0.501  1.591  -1.560 1.248  H2  A1BCC 23 
A1BCC H13 H9  H 0 1 N N N N N N 15.874 4.984  4.315  -4.073 2.614  -0.000 H13 A1BCC 24 
A1BCC H7  H10 H 0 1 N N N N N N 13.068 -2.130 2.593  3.170  1.792  -0.889 H7  A1BCC 25 
A1BCC H8  H11 H 0 1 N N N N N N 13.758 -3.242 1.362  3.170  1.792  0.891  H8  A1BCC 26 
A1BCC H10 H12 H 0 1 N N N N N N 15.071 0.769  1.548  0.798  1.676  0.001  H10 A1BCC 27 
A1BCC H14 H13 H 0 1 N N N N N N 15.851 3.551  6.454  -4.685 0.138  0.000  H14 A1BCC 28 
A1BCC H9  H14 H 0 1 N N N N N N 14.483 -3.708 3.502  5.305  1.195  0.000  H9  A1BCC 29 
# 
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 
A1BCC C3  C2  SING N N 1  
A1BCC C1  C2  SING N N 2  
A1BCC C2  N1  SING N N 3  
A1BCC C2  C4  SING N N 4  
A1BCC N1  C5  SING N N 5  
A1BCC C4  O1  SING N N 6  
A1BCC C9  C8  SING Y N 7  
A1BCC C9  C10 DOUB Y N 8  
A1BCC C5  C8  DOUB Y N 9  
A1BCC C5  N2  SING Y N 10 
A1BCC C8  C7  SING Y N 11 
A1BCC N2  C6  DOUB Y N 12 
A1BCC C10 N4  SING Y N 13 
A1BCC C7  N4  SING Y N 14 
A1BCC C7  N3  DOUB Y N 15 
A1BCC C6  N3  SING Y N 16 
A1BCC C3  H6  SING N N 17 
A1BCC C3  H4  SING N N 18 
A1BCC C3  H5  SING N N 19 
A1BCC C6  H11 SING N N 20 
A1BCC C9  H12 SING N N 21 
A1BCC C1  H1  SING N N 22 
A1BCC C1  H3  SING N N 23 
A1BCC C1  H2  SING N N 24 
A1BCC C10 H13 SING N N 25 
A1BCC C4  H7  SING N N 26 
A1BCC C4  H8  SING N N 27 
A1BCC N1  H10 SING N N 28 
A1BCC N4  H14 SING N N 29 
A1BCC O1  H9  SING N N 30 
# 
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 
A1BCC SMILES           ACDLabs              14.52   "CC(C)(CO)Nc1ncnc2[NH]ccc21"                                                                        
A1BCC InChI            InChI                1.06    "InChI=1S/C10H14N4O/c1-10(2,5-15)14-9-7-3-4-11-8(7)12-6-13-9/h3-4,6,15H,5H2,1-2H3,(H2,11,12,13,14)" 
A1BCC InChIKey         InChI                1.06    KMRBIQNMECSXEV-UHFFFAOYSA-N                                                                         
A1BCC SMILES_CANONICAL CACTVS               3.385   "CC(C)(CO)Nc1ncnc2[nH]ccc12"                                                                        
A1BCC SMILES           CACTVS               3.385   "CC(C)(CO)Nc1ncnc2[nH]ccc12"                                                                        
A1BCC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(CO)Nc1c2cc[nH]c2ncn1"                                                                        
A1BCC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(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 
A1BCC "SYSTEMATIC NAME" ACDLabs              14.52   "2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol"  
A1BCC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-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 
A1BCC "Create component" 2024-10-03 RCSB 
A1BCC "Initial release"  2025-06-11 RCSB 
# 
