data_VFX
# 
_chem_comp.id                                    VFX 
_chem_comp.name                                  "1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H27 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-14 
_chem_comp.pdbx_modified_date                    2023-01-27 
_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                        277.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VFX 
_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        8F4W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
VFX C01 C1  C 0 1 N N N 21.125 -14.535 33.014 5.046  1.614  -0.998 C01 VFX 1  
VFX O02 O1  O 0 1 N N N 22.020 -14.206 34.096 4.533  1.185  0.265  O02 VFX 2  
VFX C03 C2  C 0 1 Y N N 21.521 -13.289 35.046 3.250  0.736  0.289  C03 VFX 3  
VFX C04 C3  C 0 1 Y N N 22.263 -12.908 36.169 2.688  0.304  1.482  C04 VFX 4  
VFX C05 C4  C 0 1 Y N N 21.727 -11.942 37.053 1.385  -0.152 1.504  C05 VFX 5  
VFX C06 C5  C 0 1 Y N N 20.458 -11.351 36.821 0.640  -0.178 0.340  C06 VFX 6  
VFX C07 C6  C 0 1 N N R 19.780 -10.347 37.779 -0.782 -0.676 0.367  C07 VFX 7  
VFX C08 C7  C 0 1 N N N 20.705 -9.218  38.224 -0.918 -1.883 -0.563 C08 VFX 8  
VFX N09 N1  N 0 1 N N N 19.979 -8.155  38.934 -0.108 -2.993 -0.046 N09 VFX 9  
VFX C10 C8  C 0 1 N N N 19.376 -7.186  38.014 -0.637 -3.479 1.235  C10 VFX 10 
VFX C11 C9  C 0 1 N N N 20.827 -7.517  39.956 -0.022 -4.083 -1.027 C11 VFX 11 
VFX C12 C10 C 0 1 N N N 19.028 -11.089 38.962 -1.722 0.438  -0.101 C12 VFX 12 
VFX C13 C11 C 0 1 N N N 19.952 -11.841 39.950 -1.586 1.645  0.829  C13 VFX 13 
VFX C14 C12 C 0 1 N N N 19.221 -12.547 41.095 -2.525 2.758  0.361  C14 VFX 14 
VFX C15 C13 C 0 1 N N N 18.161 -13.475 40.493 -3.969 2.253  0.389  C15 VFX 15 
VFX C16 C14 C 0 1 N N N 17.153 -12.715 39.639 -4.104 1.046  -0.542 C16 VFX 16 
VFX C17 C15 C 0 1 N N N 17.848 -11.973 38.475 -3.165 -0.068 -0.073 C17 VFX 17 
VFX O18 O2  O 0 1 N N N 18.385 -10.130 39.755 -1.377 0.822  -1.434 O18 VFX 18 
VFX C19 C16 C 0 1 Y N N 19.754 -11.726 35.690 1.197  0.253  -0.850 C19 VFX 19 
VFX C20 C17 C 0 1 Y N N 20.272 -12.700 34.805 2.499  0.714  -0.877 C20 VFX 20 
VFX H1  H1  H 0 1 N N N 21.614 -15.253 32.338 6.077  1.947  -0.877 H1  VFX 21 
VFX H2  H2  H 0 1 N N N 20.206 -14.982 33.421 5.012  0.785  -1.705 H2  VFX 22 
VFX H3  H3  H 0 1 N N N 20.872 -13.621 32.457 4.440  2.438  -1.375 H3  VFX 23 
VFX H4  H4  H 0 1 N N N 23.232 -13.345 36.359 3.270  0.324  2.392  H4  VFX 24 
VFX H5  H5  H 0 1 N N N 22.296 -11.648 37.923 0.947  -0.489 2.432  H5  VFX 25 
VFX H6  H6  H 0 1 N N N 18.985 -9.867  37.189 -1.045 -0.969 1.383  H6  VFX 26 
VFX H7  H7  H 0 1 N N N 21.473 -9.632  38.894 -1.964 -2.188 -0.612 H7  VFX 27 
VFX H8  H8  H 0 1 N N N 21.189 -8.785  37.336 -0.571 -1.613 -1.561 H8  VFX 28 
VFX H10 H10 H 0 1 N N N 18.846 -6.413  38.590 -1.660 -3.828 1.097  H10 VFX 29 
VFX H11 H11 H 0 1 N N N 20.165 -6.715  37.409 -0.018 -4.301 1.596  H11 VFX 30 
VFX H12 H12 H 0 1 N N N 18.665 -7.702  37.352 -0.624 -2.668 1.964  H12 VFX 31 
VFX H13 H13 H 0 1 N N N 21.251 -8.289  40.615 0.438  -3.712 -1.943 H13 VFX 32 
VFX H14 H14 H 0 1 N N N 21.643 -6.967  39.464 0.584  -4.893 -0.619 H14 VFX 33 
VFX H15 H15 H 0 1 N N N 20.221 -6.819  40.552 -1.023 -4.454 -1.247 H15 VFX 34 
VFX H16 H16 H 0 1 N N N 20.515 -12.598 39.384 -1.848 1.351  1.846  H16 VFX 35 
VFX H17 H17 H 0 1 N N N 20.652 -11.113 40.387 -0.557 2.005  0.809  H17 VFX 36 
VFX H18 H18 H 0 1 N N N 19.938 -13.136 41.686 -2.428 3.618  1.024  H18 VFX 37 
VFX H19 H19 H 0 1 N N N 18.737 -11.801 41.743 -2.262 3.051  -0.655 H19 VFX 38 
VFX H20 H20 H 0 1 N N N 17.625 -13.979 41.311 -4.231 1.959  1.405  H20 VFX 39 
VFX H21 H21 H 0 1 N N N 18.662 -14.227 39.866 -4.638 3.046  0.055  H21 VFX 40 
VFX H22 H22 H 0 1 N N N 16.630 -11.981 40.270 -5.133 0.686  -0.522 H22 VFX 41 
VFX H23 H23 H 0 1 N N N 16.425 -13.428 39.225 -3.842 1.339  -1.558 H23 VFX 42 
VFX H24 H24 H 0 1 N N N 17.109 -11.331 37.973 -3.262 -0.928 -0.736 H24 VFX 43 
VFX H25 H25 H 0 1 N N N 18.233 -12.716 37.762 -3.428 -0.361 0.943  H25 VFX 44 
VFX H26 H26 H 0 1 N N N 17.930 -10.562 40.468 -1.933 1.526  -1.796 H26 VFX 45 
VFX H27 H27 H 0 1 N N N 18.798 -11.269 35.481 0.614  0.231  -1.758 H27 VFX 46 
VFX H28 H28 H 0 1 N N N 19.701 -12.992 33.936 2.933  1.054  -1.806 H28 VFX 47 
# 
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 
VFX C01 O02 SING N N 1  
VFX O02 C03 SING N N 2  
VFX C20 C03 DOUB Y N 3  
VFX C20 C19 SING Y N 4  
VFX C03 C04 SING Y N 5  
VFX C19 C06 DOUB Y N 6  
VFX C04 C05 DOUB Y N 7  
VFX C06 C05 SING Y N 8  
VFX C06 C07 SING N N 9  
VFX C07 C08 SING N N 10 
VFX C07 C12 SING N N 11 
VFX C10 N09 SING N N 12 
VFX C08 N09 SING N N 13 
VFX C17 C12 SING N N 14 
VFX C17 C16 SING N N 15 
VFX N09 C11 SING N N 16 
VFX C12 O18 SING N N 17 
VFX C12 C13 SING N N 18 
VFX C16 C15 SING N N 19 
VFX C13 C14 SING N N 20 
VFX C15 C14 SING N N 21 
VFX C01 H1  SING N N 22 
VFX C01 H2  SING N N 23 
VFX C01 H3  SING N N 24 
VFX C04 H4  SING N N 25 
VFX C05 H5  SING N N 26 
VFX C07 H6  SING N N 27 
VFX C08 H7  SING N N 28 
VFX C08 H8  SING N N 29 
VFX C10 H10 SING N N 30 
VFX C10 H11 SING N N 31 
VFX C10 H12 SING N N 32 
VFX C11 H13 SING N N 33 
VFX C11 H14 SING N N 34 
VFX C11 H15 SING N N 35 
VFX C13 H16 SING N N 36 
VFX C13 H17 SING N N 37 
VFX C14 H18 SING N N 38 
VFX C14 H19 SING N N 39 
VFX C15 H20 SING N N 40 
VFX C15 H21 SING N N 41 
VFX C16 H22 SING N N 42 
VFX C16 H23 SING N N 43 
VFX C17 H24 SING N N 44 
VFX C17 H25 SING N N 45 
VFX O18 H26 SING N N 46 
VFX C19 H27 SING N N 47 
VFX C20 H28 SING N N 48 
# 
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 
VFX SMILES           ACDLabs              12.01 "OC1(CCCCC1)C(CN(C)C)c1ccc(OC)cc1"                                                                                       
VFX InChI            InChI                1.06  "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1" 
VFX InChIKey         InChI                1.06  PNVNVHUZROJLTJ-INIZCTEOSA-N                                                                                              
VFX SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[C@H](CN(C)C)C2(O)CCCCC2"                                                                                   
VFX SMILES           CACTVS               3.385 "COc1ccc(cc1)[CH](CN(C)C)C2(O)CCCCC2"                                                                                    
VFX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C[C@@H](c1ccc(cc1)OC)C2(CCCCC2)O"                                                                                  
VFX SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)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 
VFX "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol"    
VFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{R})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-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 
VFX "Create component" 2022-11-14 RCSB 
VFX "Initial release"  2023-02-01 RCSB 
# 
