data_A1BAR
# 
_chem_comp.id                                    A1BAR 
_chem_comp.name                                  "[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2024-09-25 
_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                        246.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BAR 
_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        7HF7 
_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 
A1BAR N2  N1  N 0 1 Y N N N N N 13.791 -0.298 4.817  -0.658 -1.038 -1.500 N2  A1BAR 1  
A1BAR C3  C1  C 0 1 N N N N N N 13.761 -1.425 -0.172 3.687  0.084  -0.053 C3  A1BAR 2  
A1BAR C6  C2  C 0 1 N N N N N N 11.291 -0.329 2.077  0.565  2.026  -1.194 C6  A1BAR 3  
A1BAR C9  C3  C 0 1 Y N N N N N 14.977 2.022  5.434  -2.863 -0.470 -0.029 C9  A1BAR 4  
A1BAR C12 C4  C 0 1 Y N N N N N 15.731 3.839  4.346  -3.128 0.558  1.947  C12 A1BAR 5  
A1BAR C1  C5  C 0 1 N N N N N N 16.181 -1.293 0.646  3.814  -2.080 1.193  C1  A1BAR 6  
A1BAR C10 C6  C 0 1 Y N N N N N 14.734 1.779  4.038  -1.589 -0.096 0.438  C10 A1BAR 7  
A1BAR C11 C7  C 0 1 Y N N N N N 15.236 2.987  3.360  -1.804 0.568  1.722  C11 A1BAR 8  
A1BAR C13 C8  C 0 1 N N N N N N 14.561 0.552  1.293  1.615  -1.253 0.339  C13 A1BAR 9  
A1BAR C2  C9  C 0 1 N N S N N N 14.929 -0.471 0.190  2.962  -0.835 0.933  C2  A1BAR 10 
A1BAR C4  C10 C 0 1 N N N N N N 12.958 -1.989 1.032  2.802  1.297  -0.353 C4  A1BAR 11 
A1BAR C5  C11 C 0 1 N N R N N N 12.721 -1.025 2.241  1.460  0.818  -0.911 C5  A1BAR 12 
A1BAR C7  C12 C 0 1 Y N N N N N 14.085 0.512  3.771  -0.467 -0.404 -0.346 C7  A1BAR 13 
A1BAR C8  C13 C 0 1 Y N N N N N 14.081 0.074  6.104  -1.872 -1.371 -1.900 C8  A1BAR 14 
A1BAR N1  N2  N 0 1 N N N N N N 13.757 0.057  2.450  0.806  -0.058 0.070  N1  A1BAR 15 
A1BAR N3  N3  N 0 1 Y N N N N N 14.667 1.209  6.458  -2.951 -1.103 -1.198 N3  A1BAR 16 
A1BAR N4  N4  N 0 1 Y N N N N N 15.566 3.232  5.546  -3.772 -0.060 0.906  N4  A1BAR 17 
A1BAR O1  O1  O 0 1 N N N N N N 11.085 0.692  3.024  0.426  2.804  -0.003 O1  A1BAR 18 
A1BAR H7  H1  H 0 1 N N N N N N 13.061 -0.874 -0.817 4.628  0.419  0.384  H7  A1BAR 19 
A1BAR H6  H2  H 0 1 N N N N N N 14.180 -2.277 -0.728 3.887  -0.459 -0.977 H6  A1BAR 20 
A1BAR H11 H3  H 0 1 N N N N N N 11.221 0.104  1.068  1.015  2.636  -1.976 H11 A1BAR 21 
A1BAR H10 H4  H 0 1 N N N N N N 10.509 -1.092 2.203  -0.417 1.682  -1.520 H10 A1BAR 22 
A1BAR H15 H5  H 0 1 N N N N N N 16.169 4.812  4.182  -3.614 0.975  2.817  H15 A1BAR 23 
A1BAR H4  H6  H 0 1 N N N N N N 17.000 -0.604 0.899  4.774  -1.781 1.613  H4  A1BAR 24 
A1BAR H5  H7  H 0 1 N N N N N N 15.922 -1.895 1.529  3.297  -2.734 1.895  H5  A1BAR 25 
A1BAR H3  H8  H 0 1 N N N N N N 16.500 -1.958 -0.170 3.977  -2.610 0.255  H3  A1BAR 26 
A1BAR H14 H9  H 0 1 N N N N N N 15.223 3.177  2.297  -1.045 0.987  2.366  H14 A1BAR 27 
A1BAR H17 H10 H 0 1 N N N N N N 15.502 0.957  1.694  1.782  -1.795 -0.592 H17 A1BAR 28 
A1BAR H18 H11 H 0 1 N N N N N N 13.988 1.360  0.815  1.090  -1.896 1.045  H18 A1BAR 29 
A1BAR H1  H12 H 0 1 N N N N N N 15.205 0.089  -0.716 2.798  -0.305 1.871  H1  A1BAR 30 
A1BAR H9  H13 H 0 1 N N N N N N 11.972 -2.300 0.657  2.635  1.861  0.564  H9  A1BAR 31 
A1BAR H8  H14 H 0 1 N N N N N N 13.500 -2.868 1.410  3.295  1.934  -1.088 H8  A1BAR 32 
A1BAR H2  H15 H 0 1 N N N N N N 12.679 -1.640 3.152  1.627  0.265  -1.836 H2  A1BAR 33 
A1BAR H13 H16 H 0 1 N N N N N N 13.810 -0.613 6.893  -1.982 -1.885 -2.844 H13 A1BAR 34 
A1BAR H16 H17 H 0 1 N N N N N N 15.849 3.635  6.417  -4.732 -0.188 0.843  H16 A1BAR 35 
A1BAR H12 H18 H 0 1 N N N N N N 10.227 1.078  2.892  -0.131 3.588  -0.109 H12 A1BAR 36 
# 
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 
A1BAR C3  C2  SING N N 1  
A1BAR C3  C4  SING N N 2  
A1BAR C2  C1  SING N N 3  
A1BAR C2  C13 SING N N 4  
A1BAR C4  C5  SING N N 5  
A1BAR C13 N1  SING N N 6  
A1BAR C6  C5  SING N N 7  
A1BAR C6  O1  SING N N 8  
A1BAR C5  N1  SING N N 9  
A1BAR N1  C7  SING N N 10 
A1BAR C11 C10 SING Y N 11 
A1BAR C11 C12 DOUB Y N 12 
A1BAR C7  C10 DOUB Y N 13 
A1BAR C7  N2  SING Y N 14 
A1BAR C10 C9  SING Y N 15 
A1BAR C12 N4  SING Y N 16 
A1BAR N2  C8  DOUB Y N 17 
A1BAR C9  N4  SING Y N 18 
A1BAR C9  N3  DOUB Y N 19 
A1BAR C8  N3  SING Y N 20 
A1BAR C3  H7  SING N N 21 
A1BAR C3  H6  SING N N 22 
A1BAR C6  H11 SING N N 23 
A1BAR C6  H10 SING N N 24 
A1BAR C12 H15 SING N N 25 
A1BAR C1  H4  SING N N 26 
A1BAR C1  H5  SING N N 27 
A1BAR C1  H3  SING N N 28 
A1BAR C11 H14 SING N N 29 
A1BAR C13 H17 SING N N 30 
A1BAR C13 H18 SING N N 31 
A1BAR C2  H1  SING N N 32 
A1BAR C4  H9  SING N N 33 
A1BAR C4  H8  SING N N 34 
A1BAR C5  H2  SING N N 35 
A1BAR C8  H13 SING N N 36 
A1BAR N4  H16 SING N N 37 
A1BAR O1  H12 SING N N 38 
# 
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 
A1BAR SMILES           ACDLabs              14.52   "OCC1CCC(C)CN1c1ncnc2[NH]ccc12"                                                                                                   
A1BAR InChI            InChI                1.06    "InChI=1S/C13H18N4O/c1-9-2-3-10(7-18)17(6-9)13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1" 
A1BAR InChIKey         InChI                1.06    MPSGULNPLFLYFB-VHSXEESVSA-N                                                                                                       
A1BAR SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                         
A1BAR SMILES           CACTVS               3.385   "C[CH]1CC[CH](CO)N(C1)c2ncnc3[nH]ccc23"                                                                                           
A1BAR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO"                                                                                        
A1BAR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(N(C1)c2c3cc[nH]c3ncn2)CO"                                                                                                 
# 
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 
A1BAR "SYSTEMATIC NAME" ACDLabs              14.52   "[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol"          
A1BAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},5~{S})-5-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BAR "Create component" 2024-09-25 RCSB 
A1BAR "Initial release"  2025-06-11 RCSB 
# 
