data_A1BE8
# 
_chem_comp.id                                    A1BE8 
_chem_comp.name                                  "(1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        196.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE8 
_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        7HLG 
_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 
A1BE8 N1  N1  N 0 1 N N N N N N -33.547 5.782 -18.516 -0.077 0.660  -0.191 N1  A1BE8 1  
A1BE8 C4  C1  C 0 1 N N N N N N -34.965 5.962 -18.739 1.138  -0.154 -0.280 C4  A1BE8 2  
A1BE8 C5  C2  C 0 1 N N N N N N -35.378 7.327 -19.307 2.306  0.558  -0.985 C5  A1BE8 3  
A1BE8 C6  C3  C 0 1 Y N N N N N -33.058 5.152 -17.411 -1.319 0.044  -0.079 C6  A1BE8 4  
A1BE8 C7  C4  C 0 1 Y N N N N N -33.468 4.169 -15.358 -2.556 -1.901 0.046  C7  A1BE8 5  
A1BE8 C8  C5  C 0 1 Y N N N N N -32.147 3.851 -15.172 -3.737 -1.192 0.140  C8  A1BE8 6  
A1BE8 C10 C6  C 0 1 Y N N N N N -31.676 4.863 -17.260 -2.471 0.823  0.006  C10 A1BE8 7  
A1BE8 C1  C7  C 0 1 N N N N N N -37.797 6.807 -20.047 3.761  -1.448 -0.315 C1  A1BE8 8  
A1BE8 C2  C8  C 0 1 N N N N N N -36.304 6.614 -20.314 3.225  -0.069 0.076  C2  A1BE8 9  
A1BE8 C3  C9  C 0 1 N N N N N N -35.645 5.275 -19.938 1.995  -0.124 0.996  C3  A1BE8 10 
A1BE8 C9  C10 C 0 1 Y N N N N N -31.237 4.211 -16.142 -3.701 0.196  0.117  C9  A1BE8 11 
A1BE8 F1  F1  F 0 1 N N N N N N -30.795 5.223 -18.216 -2.390 2.171  -0.020 F1  A1BE8 12 
A1BE8 N2  N2  N 0 1 Y N N N N N -33.939 4.784 -16.453 -1.398 -1.277 -0.059 N2  A1BE8 13 
A1BE8 O1  O1  O 0 1 N N N N N N -36.066 6.955 -21.682 4.249  0.812  0.541  O1  A1BE8 14 
A1BE8 H10 H1  H 0 1 N N N N N N -33.204 5.270 -19.303 -0.015 1.628  -0.206 H10 A1BE8 15 
A1BE8 H7  H2  H 0 1 N N N N N N -35.536 5.754 -17.822 0.948  -1.159 -0.657 H7  A1BE8 16 
A1BE8 H8  H3  H 0 1 N N N N N N -35.905 7.973 -18.589 2.493  0.194  -1.996 H8  A1BE8 17 
A1BE8 H9  H4  H 0 1 N N N N N N -34.555 7.890 -19.772 2.251  1.645  -0.931 H9  A1BE8 18 
A1BE8 H11 H5  H 0 1 N N N N N N -34.169 3.909 -14.578 -2.580 -2.980 0.064  H11 A1BE8 19 
A1BE8 H12 H6  H 0 1 N N N N N N -31.826 3.329 -14.283 -4.679 -1.712 0.230  H12 A1BE8 20 
A1BE8 H3  H7  H 0 1 N N N N N N -38.019 6.553 -19.000 4.076  -1.983 0.581  H3  A1BE8 21 
A1BE8 H2  H8  H 0 1 N N N N N N -38.071 7.856 -20.236 2.976  -2.013 -0.818 H2  A1BE8 22 
A1BE8 H1  H9  H 0 1 N N N N N N -38.376 6.151 -20.714 4.611  -1.331 -0.986 H1  A1BE8 23 
A1BE8 H5  H10 H 0 1 N N N N N N -36.357 4.484 -19.660 1.856  0.777  1.594  H5  A1BE8 24 
A1BE8 H6  H11 H 0 1 N N N N N N -34.945 4.889 -20.693 1.931  -1.038 1.586  H6  A1BE8 25 
A1BE8 H13 H12 H 0 1 N N N N N N -30.189 3.981 -16.020 -4.611 0.773  0.184  H13 A1BE8 26 
A1BE8 H4  H13 H 0 1 N N N N N N -35.143 6.845 -21.880 5.016  0.869  -0.046 H4  A1BE8 27 
# 
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 
A1BE8 C1  C2  SING N N 1  
A1BE8 C2  O1  SING N N 2  
A1BE8 C2  C3  SING N N 3  
A1BE8 C3  C4  SING N N 4  
A1BE8 C4  C5  SING N N 5  
A1BE8 C4  N1  SING N N 6  
A1BE8 N1  C6  SING N N 7  
A1BE8 C6  N2  DOUB Y N 8  
A1BE8 N2  C7  SING Y N 9  
A1BE8 C7  C8  DOUB Y N 10 
A1BE8 C8  C9  SING Y N 11 
A1BE8 C9  C10 DOUB Y N 12 
A1BE8 C10 F1  SING N N 13 
A1BE8 C2  C5  SING N N 14 
A1BE8 C6  C10 SING Y N 15 
A1BE8 N1  H10 SING N N 16 
A1BE8 C4  H7  SING N N 17 
A1BE8 C5  H8  SING N N 18 
A1BE8 C5  H9  SING N N 19 
A1BE8 C7  H11 SING N N 20 
A1BE8 C8  H12 SING N N 21 
A1BE8 C1  H3  SING N N 22 
A1BE8 C1  H2  SING N N 23 
A1BE8 C1  H1  SING N N 24 
A1BE8 C3  H5  SING N N 25 
A1BE8 C3  H6  SING N N 26 
A1BE8 C9  H13 SING N N 27 
A1BE8 O1  H4  SING N N 28 
# 
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 
A1BE8 SMILES           ACDLabs              14.52   "CC1(O)CC(Nc2ncccc2F)C1"                                                                            
A1BE8 InChI            InChI                1.06    "InChI=1S/C10H13FN2O/c1-10(14)5-7(6-10)13-9-8(11)3-2-4-12-9/h2-4,7,14H,5-6H2,1H3,(H,12,13)/t7-,10+" 
A1BE8 InChIKey         InChI                1.06    URAQAFQZSFUVGH-WKFQBHICSA-N                                                                         
A1BE8 SMILES_CANONICAL CACTVS               3.385   "C[C@@]1(O)C[C@@H](C1)Nc2ncccc2F"                                                                   
A1BE8 SMILES           CACTVS               3.385   "C[C]1(O)C[CH](C1)Nc2ncccc2F"                                                                       
A1BE8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CC(C1)Nc2c(cccn2)F)O"                                                                          
A1BE8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CC(C1)Nc2c(cccn2)F)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 
A1BE8 "SYSTEMATIC NAME" ACDLabs              14.52   "(1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol" 
A1BE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[(3-fluoranylpyridin-2-yl)amino]-1-methyl-cyclobutan-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 
A1BE8 "Create component" 2024-11-04 RCSB 
A1BE8 "Initial release"  2024-11-27 RCSB 
# 
