data_A1BE7
# 
_chem_comp.id                                    A1BE7 
_chem_comp.name                                  "(3R)-3-ethyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 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                        210.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE7 
_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        7HLF 
_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 
A1BE7 N1  N1  N 0 1 N N N N N N -33.669 5.723 -18.516 -0.348 0.627  0.508  N1  A1BE7 1  
A1BE7 C4  C1  C 0 1 N N N N N N -34.035 6.951 -20.461 -2.416 1.190  -0.525 C4  A1BE7 2  
A1BE7 C5  C2  C 0 1 N N N N N N -32.988 6.645 -19.418 -0.887 1.420  -0.626 C5  A1BE7 3  
A1BE7 C6  C3  C 0 1 N N N N N N -35.001 5.363 -18.981 -1.153 -0.613 0.551  C6  A1BE7 4  
A1BE7 C7  C4  C 0 1 Y N N N N N -33.086 5.159 -17.434 1.000  0.340  0.319  C7  A1BE7 5  
A1BE7 C8  C5  C 0 1 Y N N N N N -33.861 4.709 -16.372 1.923  1.379  0.251  C8  A1BE7 6  
A1BE7 C10 C6  C 0 1 Y N N N N N -31.841 3.968 -15.405 3.632  -0.254 -0.049 C10 A1BE7 7  
A1BE7 C1  C7  C 0 1 N N N N N N -36.685 7.255 -17.742 -4.978 -0.110 0.283  C1  A1BE7 8  
A1BE7 C11 C8  C 0 1 Y N N N N N -31.143 4.417 -16.476 2.662  -1.236 0.033  C11 A1BE7 9  
A1BE7 C2  C9  C 0 1 N N N N N N -35.775 7.762 -18.834 -3.640 -0.471 0.930  C2  A1BE7 10 
A1BE7 C3  C10 C 0 1 N N R N N N -35.354 6.618 -19.755 -2.515 -0.290 -0.091 C3  A1BE7 11 
A1BE7 C9  C11 C 0 1 Y N N N N N -33.196 4.119 -15.312 3.260  1.080  0.064  C9  A1BE7 12 
A1BE7 F1  F1  F 0 1 N N N N N N -31.184 3.377 -14.395 4.929  -0.589 -0.233 F1  A1BE7 13 
A1BE7 N2  N2  N 0 1 Y N N N N N -31.751 5.024 -17.503 1.394  -0.920 0.212  N2  A1BE7 14 
A1BE7 O1  O1  O 0 1 N N N N N N -36.363 6.362 -20.734 -2.739 -1.126 -1.229 O1  A1BE7 15 
A1BE7 H8  H1  H 0 1 N N N N N N -33.897 6.322 -21.353 -2.855 1.843  0.230  H8  A1BE7 16 
A1BE7 H7  H2  H 0 1 N N N N N N -34.002 8.011 -20.752 -2.894 1.345  -1.492 H7  A1BE7 17 
A1BE7 H10 H3  H 0 1 N N N N N N -32.106 6.171 -19.873 -0.648 2.477  -0.504 H10 A1BE7 18 
A1BE7 H9  H4  H 0 1 N N N N N N -32.681 7.559 -18.888 -0.503 1.045  -1.575 H9  A1BE7 19 
A1BE7 H11 H5  H 0 1 N N N N N N -34.981 4.475 -19.630 -0.653 -1.400 -0.014 H11 A1BE7 20 
A1BE7 H12 H6  H 0 1 N N N N N N -35.693 5.191 -18.144 -1.292 -0.930 1.585  H12 A1BE7 21 
A1BE7 H13 H7  H 0 1 N N N N N N -34.936 4.815 -16.374 1.599  2.405  0.343  H13 A1BE7 22 
A1BE7 H2  H8  H 0 1 N N N N N N -36.977 8.091 -17.090 -5.780 -0.238 1.010  H2  A1BE7 23 
A1BE7 H1  H9  H 0 1 N N N N N N -37.584 6.809 -18.192 -4.953 0.928  -0.050 H1  A1BE7 24 
A1BE7 H3  H10 H 0 1 N N N N N N -36.157 6.495 -17.148 -5.156 -0.761 -0.572 H3  A1BE7 25 
A1BE7 H15 H11 H 0 1 N N N N N N -30.072 4.282 -16.502 2.946  -2.275 -0.050 H15 A1BE7 26 
A1BE7 H4  H12 H 0 1 N N N N N N -36.306 8.524 -19.423 -3.462 0.181  1.785  H4  A1BE7 27 
A1BE7 H5  H13 H 0 1 N N N N N N -34.879 8.209 -18.379 -3.665 -1.508 1.263  H5  A1BE7 28 
A1BE7 H14 H14 H 0 1 N N N N N N -33.733 3.787 -14.436 3.999  1.866  0.007  H14 A1BE7 29 
A1BE7 H6  H15 H 0 1 N N N N N N -36.085 5.649 -21.297 -3.573 -0.951 -1.686 H6  A1BE7 30 
# 
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 
A1BE7 C1  C2  SING N N 1  
A1BE7 C2  C3  SING N N 2  
A1BE7 C3  O1  SING N N 3  
A1BE7 C3  C4  SING N N 4  
A1BE7 C4  C5  SING N N 5  
A1BE7 C5  N1  SING N N 6  
A1BE7 N1  C6  SING N N 7  
A1BE7 N1  C7  SING N N 8  
A1BE7 C7  C8  DOUB Y N 9  
A1BE7 C8  C9  SING Y N 10 
A1BE7 C9  C10 DOUB Y N 11 
A1BE7 C10 F1  SING N N 12 
A1BE7 C10 C11 SING Y N 13 
A1BE7 C11 N2  DOUB Y N 14 
A1BE7 C3  C6  SING N N 15 
A1BE7 C7  N2  SING Y N 16 
A1BE7 C4  H8  SING N N 17 
A1BE7 C4  H7  SING N N 18 
A1BE7 C5  H10 SING N N 19 
A1BE7 C5  H9  SING N N 20 
A1BE7 C6  H11 SING N N 21 
A1BE7 C6  H12 SING N N 22 
A1BE7 C8  H13 SING N N 23 
A1BE7 C1  H2  SING N N 24 
A1BE7 C1  H1  SING N N 25 
A1BE7 C1  H3  SING N N 26 
A1BE7 C11 H15 SING N N 27 
A1BE7 C2  H4  SING N N 28 
A1BE7 C2  H5  SING N N 29 
A1BE7 C9  H14 SING N N 30 
A1BE7 O1  H6  SING N N 31 
# 
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 
A1BE7 SMILES           ACDLabs              14.52   "Fc1cnc(cc1)N1CCC(O)(C1)CC"                                                                          
A1BE7 InChI            InChI                1.06    "InChI=1S/C11H15FN2O/c1-2-11(15)5-6-14(8-11)10-4-3-9(12)7-13-10/h3-4,7,15H,2,5-6,8H2,1H3/t11-/m1/s1" 
A1BE7 InChIKey         InChI                1.06    OIWCZMXIAXESKW-LLVKDONJSA-N                                                                          
A1BE7 SMILES_CANONICAL CACTVS               3.385   "CC[C@@]1(O)CCN(C1)c2ccc(F)cn2"                                                                      
A1BE7 SMILES           CACTVS               3.385   "CC[C]1(O)CCN(C1)c2ccc(F)cn2"                                                                        
A1BE7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@]1(CCN(C1)c2ccc(cn2)F)O"                                                                       
A1BE7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC1(CCN(C1)c2ccc(cn2)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 
A1BE7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-ethyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-ol"       
A1BE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-ethyl-1-(5-fluoranylpyridin-2-yl)pyrrolidin-3-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 
A1BE7 "Create component" 2024-11-04 RCSB 
A1BE7 "Initial release"  2024-11-27 RCSB 
# 
