data_A1BCE
# 
_chem_comp.id                                    A1BCE 
_chem_comp.name                                  "(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O2" 
_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                        262.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCE 
_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        7HFZ 
_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 
A1BCE O1  O1  O 0 1 N N N N N N 11.255 -2.734 -1.782 4.791  0.168  -1.626 O1  A1BCE 1  
A1BCE C1  C1  C 0 1 N N N N N N 11.610 -2.329 -0.480 4.727  -0.552 -0.393 C1  A1BCE 2  
A1BCE C2  C2  C 0 1 N N N N N N 12.871 -3.123 -0.077 4.512  0.431  0.760  C2  A1BCE 3  
A1BCE C3  C3  C 0 1 N N N N N N 14.080 -2.219 0.129  3.202  1.191  0.545  C3  A1BCE 4  
A1BCE C4  C4  C 0 1 N N N N N N 13.859 -1.094 1.176  2.038  0.199  0.497  C4  A1BCE 5  
A1BCE C5  C5  C 0 1 N N N N N N 15.186 -0.225 1.354  0.728  0.960  0.282  C5  A1BCE 6  
A1BCE C6  C6  C 0 1 Y N N N N N 15.157 1.149  3.508  -1.678 0.468  0.049  C6  A1BCE 7  
A1BCE C7  C7  C 0 1 Y N N N N N 15.378 2.414  4.143  -2.758 -0.426 0.002  C7  A1BCE 8  
A1BCE C8  C8  C 0 1 Y N N N N N 15.586 3.782  3.776  -2.909 -1.875 0.115  C8  A1BCE 9  
A1BCE C10 C9  C 0 1 Y N N N N N 15.415 2.389  5.574  -4.053 0.089  -0.197 C10 A1BCE 10 
A1BCE C11 C10 C 0 1 Y N N N N N 15.067 0.179  5.644  -3.158 2.208  -0.280 C11 A1BCE 11 
A1BCE C12 C11 C 0 1 N N N N N N 12.650 -0.239 0.737  2.253  -0.783 -0.656 C12 A1BCE 12 
A1BCE C13 C12 C 0 1 N N N N N N 11.836 -0.787 -0.454 3.563  -1.544 -0.441 C13 A1BCE 13 
A1BCE C9  C13 C 0 1 Y N N N N N 15.734 4.523  4.935  -4.219 -2.141 -0.015 C9  A1BCE 14 
A1BCE N1  N1  N 0 1 N N N N N N 15.100 1.032  2.115  -0.386 0.010  0.236  N1  A1BCE 15 
A1BCE N2  N2  N 0 1 Y N N N N N 15.635 3.674  6.046  -4.913 -0.974 -0.202 N2  A1BCE 16 
A1BCE N3  N3  N 0 1 Y N N N N N 15.263 1.288  6.376  -4.200 1.406  -0.331 N3  A1BCE 17 
A1BCE N4  N4  N 0 1 Y N N N N N 15.006 0.030  4.279  -1.927 1.767  -0.097 N4  A1BCE 18 
A1BCE O2  O2  O 0 1 N N N N N N 13.511 -1.615 2.422  1.974  -0.520 1.730  O2  A1BCE 19 
A1BCE H2  H1  H 0 1 N N N N N N 11.118 -3.674 -1.795 5.507  0.816  -1.666 H2  A1BCE 20 
A1BCE H1  H2  H 0 1 N N N N N N 10.804 -2.572 0.228  5.660  -1.094 -0.240 H1  A1BCE 21 
A1BCE H4  H3  H 0 1 N N N N N N 12.667 -3.660 0.861  4.463  -0.118 1.701  H4  A1BCE 22 
A1BCE H3  H4  H 0 1 N N N N N N 13.102 -3.848 -0.872 5.341  1.137  0.794  H3  A1BCE 23 
A1BCE H5  H5  H 0 1 N N N N N N 14.924 -2.841 0.463  3.049  1.891  1.367  H5  A1BCE 24 
A1BCE H6  H6  H 0 1 N N N N N N 14.329 -1.750 -0.834 3.251  1.740  -0.395 H6  A1BCE 25 
A1BCE H7  H7  H 0 1 N N N N N N 15.927 -0.862 1.860  0.575  1.660  1.103  H7  A1BCE 26 
A1BCE H8  H8  H 0 1 N N N N N N 15.547 0.028  0.346  0.777  1.509  -0.659 H8  A1BCE 27 
A1BCE H10 H9  H 0 1 N N N N N N 15.621 4.169  2.768  -2.118 -2.594 0.272  H10 A1BCE 28 
A1BCE H13 H10 H 0 1 N N N N N N 14.938 -0.730 6.212  -3.316 3.270  -0.394 H13 A1BCE 29 
A1BCE H15 H11 H 0 1 N N N N N N 13.024 0.757  0.460  1.423  -1.490 -0.690 H15 A1BCE 30 
A1BCE H14 H12 H 0 1 N N N N N N 11.970 -0.149 1.597  2.302  -0.234 -1.597 H14 A1BCE 31 
A1BCE H17 H13 H 0 1 N N N N N N 12.364 -0.509 -1.378 3.716  -2.244 -1.262 H17 A1BCE 32 
A1BCE H16 H14 H 0 1 N N N N N N 10.848 -0.303 -0.437 3.514  -2.092 0.500  H16 A1BCE 33 
A1BCE H11 H15 H 0 1 N N N N N N 15.900 5.589  4.977  -4.659 -3.126 0.022  H11 A1BCE 34 
A1BCE H9  H16 H 0 1 N N N N N N 15.849 1.599  1.772  -0.218 -0.940 0.337  H9  A1BCE 35 
A1BCE H12 H17 H 0 1 N N N N N N 15.710 3.946  7.005  -5.874 -0.911 -0.320 H12 A1BCE 36 
A1BCE H18 H18 H 0 1 N N N N N N 13.383 -0.904 3.039  1.258  -1.168 1.771  H18 A1BCE 37 
# 
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 
A1BCE O1  C1  SING N N 1  
A1BCE C1  C13 SING N N 2  
A1BCE C1  C2  SING N N 3  
A1BCE C13 C12 SING N N 4  
A1BCE C2  C3  SING N N 5  
A1BCE C3  C4  SING N N 6  
A1BCE C12 C4  SING N N 7  
A1BCE C4  C5  SING N N 8  
A1BCE C4  O2  SING N N 9  
A1BCE C5  N1  SING N N 10 
A1BCE N1  C6  SING N N 11 
A1BCE C6  C7  DOUB Y N 12 
A1BCE C6  N4  SING Y N 13 
A1BCE C8  C7  SING Y N 14 
A1BCE C8  C9  DOUB Y N 15 
A1BCE C7  C10 SING Y N 16 
A1BCE N4  C11 DOUB Y N 17 
A1BCE C9  N2  SING Y N 18 
A1BCE C10 N2  SING Y N 19 
A1BCE C10 N3  DOUB Y N 20 
A1BCE C11 N3  SING Y N 21 
A1BCE O1  H2  SING N N 22 
A1BCE C1  H1  SING N N 23 
A1BCE C2  H4  SING N N 24 
A1BCE C2  H3  SING N N 25 
A1BCE C3  H5  SING N N 26 
A1BCE C3  H6  SING N N 27 
A1BCE C5  H7  SING N N 28 
A1BCE C5  H8  SING N N 29 
A1BCE C8  H10 SING N N 30 
A1BCE C11 H13 SING N N 31 
A1BCE C12 H15 SING N N 32 
A1BCE C12 H14 SING N N 33 
A1BCE C13 H17 SING N N 34 
A1BCE C13 H16 SING N N 35 
A1BCE C9  H11 SING N N 36 
A1BCE N1  H9  SING N N 37 
A1BCE N2  H12 SING N N 38 
A1BCE O2  H18 SING N N 39 
# 
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 
A1BCE SMILES           ACDLabs              14.52   "OC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21"                                                                                                  
A1BCE InChI            InChI                1.06    "InChI=1S/C13H18N4O2/c18-9-1-4-13(19,5-2-9)7-15-12-10-3-6-14-11(10)16-8-17-12/h3,6,8-9,18-19H,1-2,4-5,7H2,(H2,14,15,16,17)/t9-,13-" 
A1BCE InChIKey         InChI                1.06    LJDUYDRHBSCVTB-GMZHKTEUSA-N                                                                                                         
A1BCE SMILES_CANONICAL CACTVS               3.385   "O[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23"                                                                                           
A1BCE SMILES           CACTVS               3.385   "O[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]ccc23"                                                                                             
A1BCE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O"                                                                                                
A1BCE SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O"                                                                                                
# 
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 
A1BCE "SYSTEMATIC NAME" ACDLabs              14.52   "(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol" 
A1BCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexane-1,4-diol"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BCE "Create component" 2024-10-03 RCSB 
A1BCE "Initial release"  2025-06-11 RCSB 
# 
