data_SVF
# 
_chem_comp.id                                    SVF 
_chem_comp.name                                  "1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-21 
_chem_comp.pdbx_modified_date                    2018-04-20 
_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                        235.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SVF 
_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        5OAE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
SVF C01 C1  C 0 1 Y N N -22.743 21.712 0.184  -2.312 -0.400 1.133  C01 SVF 1  
SVF C02 C2  C 0 1 Y N N -21.622 21.197 0.812  -3.483 -1.051 0.795  C02 SVF 2  
SVF C03 C3  C 0 1 Y N N -23.801 22.192 0.938  -1.955 0.766  0.482  C03 SVF 3  
SVF C04 C4  C 0 1 Y N N -21.582 21.183 2.184  -4.299 -0.534 -0.197 C04 SVF 4  
SVF C05 C5  C 0 1 Y N N -23.739 22.156 2.322  -2.769 1.283  -0.508 C05 SVF 5  
SVF C06 C6  C 0 1 Y N N -22.619 21.643 2.951  -3.941 0.634  -0.849 C06 SVF 6  
SVF C08 C7  C 0 1 N N N -25.034 22.686 0.311  -0.677 1.475  0.852  C08 SVF 7  
SVF C09 C8  C 0 1 N N N -26.201 22.724 1.204  0.469  0.944  -0.011 C09 SVF 8  
SVF C10 C9  C 0 1 N N N -27.472 22.443 0.431  0.713  -0.531 0.316  C10 SVF 9  
SVF C11 C10 C 0 1 N N N -26.322 24.062 1.901  1.738  1.748  0.276  C11 SVF 10 
SVF C12 C11 C 0 1 N N N -28.656 22.435 1.375  1.837  -1.069 -0.575 C12 SVF 11 
SVF C13 C12 C 0 1 N N N -27.509 24.047 2.839  2.875  1.237  -0.615 C13 SVF 12 
SVF N14 N1  N 0 1 N N N -28.723 23.722 2.077  3.019  -0.211 -0.413 N14 SVF 13 
SVF C15 C13 C 0 1 N N N -29.911 24.311 2.338  4.214  -0.743 -0.084 C15 SVF 14 
SVF O16 O1  O 0 1 N N N -30.960 23.712 2.183  4.320  -1.939 0.081  O16 SVF 15 
SVF C17 C14 C 0 1 N N N -29.925 25.572 3.152  5.417  0.150  0.079  C17 SVF 16 
SVF F07 F1  F 0 1 N N N -20.475 20.665 2.806  -5.444 -1.170 -0.529 F07 SVF 17 
SVF H1  H1  H 0 1 N N N -22.793 21.740 -0.895 -1.677 -0.800 1.910  H1  SVF 18 
SVF H2  H2  H 0 1 N N N -20.795 20.813 0.233  -3.761 -1.962 1.303  H2  SVF 19 
SVF H3  H3  H 0 1 N N N -24.565 22.528 2.909  -2.490 2.194  -1.016 H3  SVF 20 
SVF H4  H4  H 0 1 N N N -22.563 21.606 4.029  -4.577 1.037  -1.623 H4  SVF 21 
SVF H5  H5  H 0 1 N N N -24.848 23.707 -0.054 -0.794 2.545  0.683  H5  SVF 22 
SVF H6  H6  H 0 1 N N N -25.273 22.030 -0.539 -0.454 1.295  1.903  H6  SVF 23 
SVF H7  H7  H 0 1 N N N -26.086 21.945 1.972  0.206  1.043  -1.065 H7  SVF 24 
SVF H8  H8  H 0 1 N N N -27.617 23.224 -0.330 0.999  -0.629 1.363  H8  SVF 25 
SVF H9  H9  H 0 1 N N N -27.391 21.463 -0.061 -0.199 -1.100 0.133  H9  SVF 26 
SVF H10 H10 H 0 1 N N N -25.405 24.258 2.476  1.557  2.802  0.065  H10 SVF 27 
SVF H11 H11 H 0 1 N N N -26.460 24.854 1.150  2.016  1.629  1.323  H11 SVF 28 
SVF H12 H12 H 0 1 N N N -29.582 22.280 0.802  2.082  -2.089 -0.279 H12 SVF 29 
SVF H13 H13 H 0 1 N N N -28.537 21.623 2.107  1.516  -1.055 -1.617 H13 SVF 30 
SVF H14 H14 H 0 1 N N N -27.351 23.289 3.620  2.639  1.438  -1.660 H14 SVF 31 
SVF H15 H15 H 0 1 N N N -27.622 25.037 3.306  3.804  1.740  -0.347 H15 SVF 32 
SVF H16 H16 H 0 1 N N N -30.948 25.770 3.504  5.485  0.483  1.114  H16 SVF 33 
SVF H17 H17 H 0 1 N N N -29.255 25.457 4.017  6.318  -0.403 -0.185 H17 SVF 34 
SVF H18 H18 H 0 1 N N N -29.581 26.413 2.531  5.317  1.016  -0.576 H18 SVF 35 
# 
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 
SVF C01 C02 DOUB Y N 1  
SVF C01 C03 SING Y N 2  
SVF C08 C03 SING N N 3  
SVF C08 C09 SING N N 4  
SVF C10 C09 SING N N 5  
SVF C10 C12 SING N N 6  
SVF C02 C04 SING Y N 7  
SVF C03 C05 DOUB Y N 8  
SVF C09 C11 SING N N 9  
SVF C12 N14 SING N N 10 
SVF C11 C13 SING N N 11 
SVF N14 C15 SING N N 12 
SVF N14 C13 SING N N 13 
SVF O16 C15 DOUB N N 14 
SVF C04 F07 SING N N 15 
SVF C04 C06 DOUB Y N 16 
SVF C05 C06 SING Y N 17 
SVF C15 C17 SING N N 18 
SVF C01 H1  SING N N 19 
SVF C02 H2  SING N N 20 
SVF C05 H3  SING N N 21 
SVF C06 H4  SING N N 22 
SVF C08 H5  SING N N 23 
SVF C08 H6  SING N N 24 
SVF C09 H7  SING N N 25 
SVF C10 H8  SING N N 26 
SVF C10 H9  SING N N 27 
SVF C11 H10 SING N N 28 
SVF C11 H11 SING N N 29 
SVF C12 H12 SING N N 30 
SVF C12 H13 SING N N 31 
SVF C13 H14 SING N N 32 
SVF C13 H15 SING N N 33 
SVF C17 H16 SING N N 34 
SVF C17 H17 SING N N 35 
SVF C17 H18 SING N N 36 
# 
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 
SVF InChI            InChI                1.03  "InChI=1S/C14H18FNO/c1-11(17)16-8-6-13(7-9-16)10-12-2-4-14(15)5-3-12/h2-5,13H,6-10H2,1H3" 
SVF InChIKey         InChI                1.03  OOMYIKQRRZLESA-UHFFFAOYSA-N                                                               
SVF SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCC(CC1)Cc2ccc(F)cc2"                                                            
SVF SMILES           CACTVS               3.385 "CC(=O)N1CCC(CC1)Cc2ccc(F)cc2"                                                            
SVF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)Cc2ccc(cc2)F"                                                            
SVF SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)Cc2ccc(cc2)F"                                                            
# 
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 
SVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SVF "Create component" 2017-06-21 EBI  
SVF "Initial release"  2018-04-25 RCSB 
# 
