data_CV6
# 
_chem_comp.id                                    CV6 
_chem_comp.name                                  Tezacaftor 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 F3 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-22 
_chem_comp.pdbx_modified_date                    2022-10-21 
_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                        520.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CV6 
_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        7SV7 
_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 
CV6 N1  N1  N 0 1 N N N 166.701 170.853 149.400 -1.108 1.947  0.280  N1  CV6 1  
CV6 C2  C1  C 0 1 N N N 171.860 174.032 154.373 5.899  -2.253 -0.128 C2  CV6 2  
CV6 C3  C2  C 0 1 N N N 173.788 173.604 152.882 4.537  -3.286 1.694  C3  CV6 3  
CV6 C5  C3  C 0 1 Y N N 170.282 172.849 152.402 2.709  -1.211 1.181  C5  CV6 4  
CV6 C6  C4  C 0 1 Y N N 169.626 172.019 151.419 1.970  -0.029 0.729  C6  CV6 5  
CV6 C7  C5  C 0 1 Y N N 168.329 171.952 150.911 0.626  0.347  0.770  C7  CV6 6  
CV6 C8  C6  C 0 1 Y N N 167.991 170.977 149.971 0.241  1.564  0.243  C8  CV6 7  
CV6 C9  C7  C 0 1 Y N N 168.979 170.088 149.567 1.189  2.415  -0.326 C9  CV6 8  
CV6 C10 C8  C 0 1 Y N N 170.274 170.127 150.026 2.518  2.053  -0.371 C10 CV6 9  
CV6 C12 C9  C 0 1 N N N 173.035 170.704 151.328 5.418  0.755  -0.223 C12 CV6 10 
CV6 C15 C10 C 0 1 N N N 165.607 171.620 149.610 -1.901 1.524  1.285  C15 CV6 11 
CV6 C17 C11 C 0 1 N N N 163.081 171.898 149.257 -3.744 2.683  2.700  C17 CV6 12 
CV6 C18 C12 C 0 1 N N N 163.728 172.184 147.943 -3.533 3.538  1.448  C18 CV6 13 
CV6 C21 C13 C 0 1 Y N N 163.657 167.438 149.088 -5.237 -0.930 0.019  C21 CV6 14 
CV6 C24 C14 C 0 1 Y N N 164.858 169.192 147.360 -5.364 1.836  -0.043 C24 CV6 15 
CV6 C25 C15 C 0 1 N N N 163.706 165.257 149.159 -6.292 -2.461 -1.218 C25 CV6 16 
CV6 N   N2  N 0 1 Y N N 171.767 171.391 151.619 4.148  0.204  0.255  N   CV6 17 
CV6 C   C16 C 0 1 N N N 173.060 171.846 154.494 6.058  -1.370 2.204  C   CV6 18 
CV6 O   O1  O 0 1 N N N 173.423 174.588 151.927 5.599  -4.202 1.969  O   CV6 19 
CV6 C1  C17 C 0 1 N N N 172.576 172.955 153.551 5.119  -1.976 1.159  C1  CV6 20 
CV6 C11 C18 C 0 1 Y N N 170.583 171.108 150.955 2.924  0.831  0.155  C11 CV6 21 
CV6 C13 C19 C 0 1 N N R 173.873 171.404 150.264 5.579  0.446  -1.713 C13 CV6 22 
CV6 C14 C20 C 0 1 N N N 173.185 171.397 148.919 6.939  0.954  -2.195 C14 CV6 23 
CV6 C16 C21 C 0 1 N N N 164.357 171.155 148.875 -3.319 2.023  1.386  C16 CV6 24 
CV6 C19 C22 C 0 1 Y N N 164.321 169.661 148.557 -4.351 1.205  0.654  C19 CV6 25 
CV6 C20 C23 C 0 1 Y N N 163.718 168.768 149.439 -4.282 -0.176 0.680  C20 CV6 26 
CV6 C22 C24 C 0 1 Y N N 164.179 166.990 147.902 -6.262 -0.294 -0.678 C22 CV6 27 
CV6 C23 C25 C 0 1 Y N N 164.795 167.851 147.016 -6.321 1.089  -0.706 C23 CV6 28 
CV6 C4  C26 C 0 1 Y N N 171.574 172.429 152.519 3.999  -1.010 0.869  C4  CV6 29 
CV6 F   F1  F 0 1 N N N 168.633 169.132 148.676 0.801  3.604  -0.838 F   CV6 30 
CV6 F1  F2  F 0 1 N N N 164.432 164.360 149.794 -5.576 -2.598 -2.412 F1  CV6 31 
CV6 F2  F3  F 0 1 N N N 162.522 164.738 148.897 -7.114 -3.573 -1.010 F2  CV6 32 
CV6 O1  O2  O 0 1 N N N 173.931 172.135 147.962 7.139  0.563  -3.556 O1  CV6 33 
CV6 O2  O3  O 0 1 N N N 175.151 170.768 150.158 4.540  1.094  -2.449 O2  CV6 34 
CV6 O3  O4  O 0 1 N N N 165.581 172.616 150.318 -1.473 0.742  2.107  O3  CV6 35 
CV6 O4  O5  O 0 1 N N N 164.347 165.628 147.957 -7.065 -1.246 -1.237 O4  CV6 36 
CV6 O5  O6  O 0 1 N N N 163.558 166.394 149.973 -5.395 -2.280 -0.109 O5  CV6 37 
CV6 H1  H1  H 0 1 N N N 166.583 170.098 148.756 -1.470 2.518  -0.415 H1  CV6 38 
CV6 H2  H2  H 0 1 N N N 172.550 174.436 155.129 5.206  -2.540 -0.918 H2  CV6 39 
CV6 H3  H3  H 0 1 N N N 171.530 174.843 153.707 6.438  -1.354 -0.426 H3  CV6 40 
CV6 H4  H4  H 0 1 N N N 170.986 173.590 154.874 6.609  -3.062 0.045  H4  CV6 41 
CV6 H5  H5  H 0 1 N N N 174.372 172.821 152.376 3.869  -3.718 0.950  H5  CV6 42 
CV6 H6  H6  H 0 1 N N N 174.406 174.079 153.658 3.981  -3.089 2.611  H6  CV6 43 
CV6 H7  H7  H 0 1 N N N 169.828 173.662 152.950 2.295  -2.078 1.674  H7  CV6 44 
CV6 H8  H8  H 0 1 N N N 167.583 172.657 151.246 -0.109 -0.312 1.210  H8  CV6 45 
CV6 H9  H9  H 0 1 N N N 171.017 169.425 149.678 3.245  2.718  -0.814 H9  CV6 46 
CV6 H10 H10 H 0 1 N N N 172.808 169.686 150.979 5.425  1.835  -0.074 H10 CV6 47 
CV6 H11 H11 H 0 1 N N N 173.623 170.651 152.256 6.241  0.306  0.332  H11 CV6 48 
CV6 H12 H12 H 0 1 N N N 163.105 172.654 150.056 -2.997 2.756  3.491  H12 CV6 49 
CV6 H13 H13 H 0 1 N N N 162.122 171.360 149.290 -4.769 2.525  3.034  H13 CV6 50 
CV6 H14 H14 H 0 1 N N N 164.227 173.150 147.777 -4.419 3.942  0.959  H14 CV6 51 
CV6 H15 H15 H 0 1 N N N 163.244 171.856 147.011 -2.647 4.173  1.416  H15 CV6 52 
CV6 H16 H16 H 0 1 N N N 165.334 169.889 146.686 -5.415 2.915  -0.062 H16 CV6 53 
CV6 H17 H17 H 0 1 N N N 173.776 172.265 155.217 6.922  -2.020 2.337  H17 CV6 54 
CV6 H18 H18 H 0 1 N N N 172.200 171.422 155.033 6.390  -0.388 1.868  H18 CV6 55 
CV6 H19 H19 H 0 1 N N N 173.551 171.055 153.908 5.529  -1.270 3.153  H19 CV6 56 
CV6 H20 H20 H 0 1 N N N 174.207 174.961 151.540 5.303  -5.056 2.312  H20 CV6 57 
CV6 H21 H21 H 0 1 N N N 174.013 172.450 150.574 5.517  -0.631 -1.870 H21 CV6 58 
CV6 H22 H22 H 0 1 N N N 172.187 171.848 149.023 6.968  2.041  -2.122 H22 CV6 59 
CV6 H23 H23 H 0 1 N N N 173.083 170.358 148.572 7.727  0.527  -1.575 H23 CV6 60 
CV6 H24 H24 H 0 1 N N N 163.307 169.111 150.377 -3.484 -0.666 1.218  H24 CV6 61 
CV6 H25 H25 H 0 1 N N N 165.213 167.492 146.087 -7.111 1.585  -1.250 H25 CV6 62 
CV6 H26 H26 H 0 1 N N N 173.480 172.117 147.126 7.983  0.852  -3.928 H26 CV6 63 
CV6 H27 H27 H 0 1 N N N 175.580 170.775 151.006 4.534  2.057  -2.357 H27 CV6 64 
# 
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 
CV6 C23 C24 DOUB Y N 1  
CV6 C23 C22 SING Y N 2  
CV6 C24 C19 SING Y N 3  
CV6 C22 O4  SING N N 4  
CV6 C22 C21 DOUB Y N 5  
CV6 C18 C16 SING N N 6  
CV6 C18 C17 SING N N 7  
CV6 O4  C25 SING N N 8  
CV6 O1  C14 SING N N 9  
CV6 C19 C16 SING N N 10 
CV6 C19 C20 DOUB Y N 11 
CV6 F   C9  SING N N 12 
CV6 C16 C17 SING N N 13 
CV6 C16 C15 SING N N 14 
CV6 F2  C25 SING N N 15 
CV6 C14 C13 SING N N 16 
CV6 C21 C20 SING Y N 17 
CV6 C21 O5  SING N N 18 
CV6 C25 F1  SING N N 19 
CV6 C25 O5  SING N N 20 
CV6 N1  C15 SING N N 21 
CV6 N1  C8  SING N N 22 
CV6 C9  C8  DOUB Y N 23 
CV6 C9  C10 SING Y N 24 
CV6 C15 O3  DOUB N N 25 
CV6 C8  C7  SING Y N 26 
CV6 C10 C11 DOUB Y N 27 
CV6 O2  C13 SING N N 28 
CV6 C13 C12 SING N N 29 
CV6 C7  C6  DOUB Y N 30 
CV6 C11 C6  SING Y N 31 
CV6 C11 N   SING Y N 32 
CV6 C12 N   SING N N 33 
CV6 C6  C5  SING Y N 34 
CV6 N   C4  SING Y N 35 
CV6 O   C3  SING N N 36 
CV6 C5  C4  DOUB Y N 37 
CV6 C4  C1  SING N N 38 
CV6 C3  C1  SING N N 39 
CV6 C1  C2  SING N N 40 
CV6 C1  C   SING N N 41 
CV6 N1  H1  SING N N 42 
CV6 C2  H2  SING N N 43 
CV6 C2  H3  SING N N 44 
CV6 C2  H4  SING N N 45 
CV6 C3  H5  SING N N 46 
CV6 C3  H6  SING N N 47 
CV6 C5  H7  SING N N 48 
CV6 C7  H8  SING N N 49 
CV6 C10 H9  SING N N 50 
CV6 C12 H10 SING N N 51 
CV6 C12 H11 SING N N 52 
CV6 C17 H12 SING N N 53 
CV6 C17 H13 SING N N 54 
CV6 C18 H14 SING N N 55 
CV6 C18 H15 SING N N 56 
CV6 C24 H16 SING N N 57 
CV6 C   H17 SING N N 58 
CV6 C   H18 SING N N 59 
CV6 C   H19 SING N N 60 
CV6 O   H20 SING N N 61 
CV6 C13 H21 SING N N 62 
CV6 C14 H22 SING N N 63 
CV6 C14 H23 SING N N 64 
CV6 C20 H24 SING N N 65 
CV6 C23 H25 SING N N 66 
CV6 O1  H26 SING N N 67 
CV6 O2  H27 SING N N 68 
# 
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 
CV6 SMILES           ACDLabs              12.01 "CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1CC(O)CO"                                                                                                                                     
CV6 InChI            InChI                1.06  "InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1" 
CV6 InChIKey         InChI                1.06  MJUVRTYWUMPBTR-MRXNPFEDSA-N                                                                                                                                                                              
CV6 SMILES_CANONICAL CACTVS               3.385 "CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4)c(F)cc2n1C[C@@H](O)CO"                                                                                                                                
CV6 SMILES           CACTVS               3.385 "CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4)c(F)cc2n1C[CH](O)CO"                                                                                                                                  
CV6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CO)c1cc2cc(c(cc2n1C[C@H](CO)O)F)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F"                                                                                                                               
CV6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CO)c1cc2cc(c(cc2n1CC(CO)O)F)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)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 
CV6 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide"               
CV6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-~{N}-[1-[(2~{R})-2,3-bis(oxidanyl)propyl]-6-fluoranyl-2-(2-methyl-1-oxidanyl-propan-2-yl)indol-5-yl]cyclopropane-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CV6 "Create component"   2021-11-22 RCSB 
CV6 "Initial release"    2022-01-12 RCSB 
CV6 "Modify coordinates" 2022-10-21 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 CV6 "1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide" PDB ? 
2 CV6 Symdeko                                                                                                                                                        PDB ? 
3 CV6 VX-661                                                                                                                                                         PDB ? 
# 
