data_VT2
# 
_chem_comp.id                                    VT2 
_chem_comp.name                                  "(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H22 F4 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-17 
_chem_comp.pdbx_modified_date                    2017-04-21 
_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                        586.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VT2 
_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        5FRB 
_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 
VT2 NAA  NAA  N 0 1 N N N 312.609 12.851 13.556 9.605  5.139  0.723  NAA  VT2 1  
VT2 OAB  OAB  O 0 1 N N N 293.579 9.807  9.842  -2.893 -0.036 1.568  OAB  VT2 2  
VT2 FAC  FAC  F 0 1 N N N 288.687 9.397  13.504 -5.666 5.254  -0.264 FAC  VT2 3  
VT2 FAD  FAD  F 0 1 N N N 292.794 11.806 13.319 -4.220 1.200  -2.243 FAD  VT2 4  
VT2 FAE  FAE  F 0 1 N N N 294.258 7.929  11.620 -1.116 1.113  -0.280 FAE  VT2 5  
VT2 FAF  FAF  F 0 1 N N N 294.542 9.352  13.234 -2.391 0.348  -2.013 FAF  VT2 6  
VT2 CAG  CAG  C 0 1 N N N 311.635 12.484 13.081 9.037  4.173  0.537  CAG  VT2 7  
VT2 CAH  CAH  C 0 1 N N N 300.810 10.416 10.411 1.674  -5.185 -0.072 CAH  VT2 8  
VT2 CAI  CAI  C 0 1 N N N 299.821 10.155 10.514 0.341  -5.036 -0.140 CAI  VT2 9  
VT2 CAJ  CAJ  C 0 1 Y N N 290.345 8.777  11.914 -4.641 3.594  1.081  CAJ  VT2 10 
VT2 CAK  CAK  C 0 1 Y N N 310.203 10.652 12.338 8.556  1.838  1.108  CAK  VT2 11 
VT2 CAL  CAL  C 0 1 Y N N 309.455 12.922 12.064 7.384  2.879  -0.729 CAL  VT2 12 
VT2 CAM  CAM  C 0 1 Y N N 303.090 9.738  10.514 2.175  -2.942 0.881  CAM  VT2 13 
VT2 CAN  CAN  C 0 1 Y N N 302.531 12.054 10.087 3.737  -3.933 -0.677 CAN  VT2 14 
VT2 CAO  CAO  C 0 1 Y N N 298.091 10.195 12.007 0.354  -2.754 -1.158 CAO  VT2 15 
VT2 CAP  CAP  C 0 1 Y N N 309.021 10.199 11.763 7.862  0.668  0.878  CAP  VT2 16 
VT2 CAQ  CAQ  C 0 1 Y N N 308.273 12.468 11.488 6.698  1.703  -0.948 CAQ  VT2 17 
VT2 CAR  CAR  C 0 1 Y N N 304.439 10.047 10.409 2.991  -1.837 0.988  CAR  VT2 18 
VT2 CAS  CAS  C 0 1 Y N N 303.883 12.358 9.986  4.546  -2.824 -0.564 CAS  VT2 19 
VT2 CAT  CAT  C 0 1 Y N N 296.785 9.963  12.400 -0.234 -1.508 -1.276 CAT  VT2 20 
VT2 CAU  CAU  C 0 1 Y N N 291.597 8.980  11.350 -4.053 2.349  1.196  CAU  VT2 21 
VT2 CAV  CAV  C 0 1 Y N N 297.607 9.294  9.815  -1.401 -3.331 0.389  CAV  VT2 22 
VT2 CAW  CAW  C 0 1 Y N N 292.934 12.419 9.330  -6.742 -0.617 0.038  CAW  VT2 23 
VT2 CAX  CAX  C 0 1 Y N N 290.735 10.613 13.421 -4.949 3.233  -1.269 CAX  VT2 24 
VT2 CAY  CAY  C 0 1 N N N 306.885 10.616 10.760 6.182  -0.682 -0.394 CAY  VT2 25 
VT2 CAZ  CAZ  C 0 1 N N N 294.147 11.594 11.350 -4.261 -0.890 -0.232 CAZ  VT2 26 
VT2 NBA  NBA  N 0 1 Y N N 291.853 13.179 9.202  -7.553 -0.532 1.064  NBA  VT2 27 
VT2 NBB  NBB  N 0 1 Y N N 296.290 9.073  10.242 -1.922 -2.131 0.242  NBB  VT2 28 
VT2 NBC  NBC  N 0 1 Y N N 291.540 13.475 10.273 -6.846 -0.613 2.138  NBC  VT2 29 
VT2 NBD  NBD  N 0 1 Y N N 292.256 12.983 11.106 -5.605 -0.749 1.824  NBD  VT2 30 
VT2 OBE  OBE  O 0 1 N N N 306.160 11.648 10.080 4.978  -0.682 0.375  OBE  VT2 31 
VT2 CBF  CBF  C 0 1 Y N N 289.913 9.595  12.952 -5.090 4.038  -0.152 CBF  VT2 32 
VT2 CBG  CBG  C 0 1 Y N N 310.420 12.016 12.490 8.321  2.955  0.304  CBG  VT2 33 
VT2 CBH  CBH  C 0 1 Y N N 302.149 10.738 10.312 2.542  -4.001 0.045  CBH  VT2 34 
VT2 CBI  CBI  C 0 1 Y N N 298.492 9.867  10.719 -0.243 -3.692 -0.304 CBI  VT2 35 
VT2 CBJ  CBJ  C 0 1 Y N N 291.990 10.813 12.858 -4.359 1.986  -1.153 CBJ  VT2 36 
VT2 CBK  CBK  C 0 1 Y N N 308.056 11.103 11.333 6.936  0.600  -0.148 CBK  VT2 37 
VT2 CBL  CBL  C 0 1 Y N N 304.833 11.354 10.147 4.177  -1.774 0.267  CBL  VT2 38 
VT2 CBM  CBM  C 0 1 Y N N 295.906 9.401  11.487 -1.381 -1.229 -0.555 CBM  VT2 39 
VT2 CBN  CBN  C 0 1 Y N N 292.410 10.007 11.806 -3.911 1.545  0.081  CBN  VT2 40 
VT2 NBO  NBO  N 0 1 Y N N 293.133 12.402 10.640 -5.500 -0.756 0.539  NBO  VT2 41 
VT2 CBP  CBP  C 0 1 N N N 294.610 9.174  11.918 -2.024 0.128  -0.681 CBP  VT2 42 
VT2 CBQ  CBQ  C 0 1 N N R 293.663 10.150 11.227 -3.268 0.188  0.207  CBQ  VT2 43 
VT2 HOAB HOAB H 0 0 N N N 293.279 8.910  9.755  -2.263 0.611  1.914  HOAB VT2 44 
VT2 HAH  HAH  H 0 1 N N N 300.578 11.035 9.557  2.109  -6.173 -0.103 HAH  VT2 45 
VT2 HAI  HAI  H 0 1 N N N 299.892 9.430  9.717  -0.303 -5.900 -0.076 HAI  VT2 46 
VT2 HAJ  HAJ  H 0 1 N N N 289.708 7.986  11.547 -4.756 4.220  1.954  HAJ  VT2 47 
VT2 HAK  HAK  H 0 1 N N N 310.951 9.945  12.666 9.276  1.891  1.911  HAK  VT2 48 
VT2 HAL  HAL  H 0 1 N N N 309.624 13.982 12.181 7.197  3.740  -1.354 HAL  VT2 49 
VT2 HAM  HAM  H 0 1 N N N 302.776 8.732  10.750 1.255  -2.991 1.444  HAM  VT2 50 
VT2 HAN  HAN  H 0 1 N N N 301.787 12.831 9.992  4.025  -4.749 -1.324 HAN  VT2 51 
VT2 HAO  HAO  H 0 1 N N N 298.796 10.630 12.700 1.248  -3.000 -1.712 HAO  VT2 52 
VT2 HAP  HAP  H 0 1 N N N 308.851 9.138  11.650 8.043  -0.197 1.499  HAP  VT2 53 
VT2 HAQ  HAQ  H 0 1 N N N 307.525 13.175 11.161 5.973  1.643  -1.747 HAQ  VT2 54 
VT2 HAR  HAR  H 0 1 N N N 305.182 9.273  10.531 2.708  -1.018 1.633  HAR  VT2 55 
VT2 HAS  HAS  H 0 1 N N N 304.196 13.372 9.783  5.470  -2.770 -1.122 HAS  VT2 56 
VT2 HAT  HAT  H 0 1 N N N 296.457 10.215 13.398 0.199  -0.760 -1.924 HAT  VT2 57 
VT2 HAU  HAU  H 0 1 N N N 291.939 8.336  10.553 -3.703 2.005  2.158  HAU  VT2 58 
VT2 HAV  HAV  H 0 1 N N N 297.923 9.028  8.817  -1.872 -4.042 1.051  HAV  VT2 59 
VT2 HAW  HAW  H 0 1 N N N 293.510 11.934 8.556  -7.017 -0.587 -1.006 HAW  VT2 60 
VT2 HAX  HAX  H 0 1 N N N 290.398 11.250 14.225 -5.298 3.578  -2.231 HAX  VT2 61 
VT2 HAY  HAY  H 0 1 N N N 306.248 10.196 11.552 6.801  -1.529 -0.099 HAY  VT2 62 
VT2 HAYA HAYA H 0 0 N N N 307.142 9.826  10.039 5.938  -0.762 -1.453 HAYA VT2 63 
VT2 HAZ  HAZ  H 0 1 N N N 295.134 11.712 10.879 -3.829 -1.875 -0.057 HAZ  VT2 64 
VT2 HAZA HAZA H 0 0 N N N 294.207 11.892 12.407 -4.479 -0.772 -1.294 HAZA VT2 65 
# 
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 
VT2 NAA CAG  TRIP N N 1  
VT2 OAB CBQ  SING N N 2  
VT2 FAC CBF  SING N N 3  
VT2 FAD CBJ  SING N N 4  
VT2 FAE CBP  SING N N 5  
VT2 FAF CBP  SING N N 6  
VT2 CAG CBG  SING N N 7  
VT2 CAH CAI  DOUB N E 8  
VT2 CAH CBH  SING N N 9  
VT2 CAI CBI  SING N N 10 
VT2 CAJ CAU  DOUB Y N 11 
VT2 CAJ CBF  SING Y N 12 
VT2 CAK CAP  DOUB Y N 13 
VT2 CAK CBG  SING Y N 14 
VT2 CAL CAQ  SING Y N 15 
VT2 CAL CBG  DOUB Y N 16 
VT2 CAM CAR  DOUB Y N 17 
VT2 CAM CBH  SING Y N 18 
VT2 CAN CAS  SING Y N 19 
VT2 CAN CBH  DOUB Y N 20 
VT2 CAO CAT  DOUB Y N 21 
VT2 CAO CBI  SING Y N 22 
VT2 CAP CBK  SING Y N 23 
VT2 CAQ CBK  DOUB Y N 24 
VT2 CAR CBL  SING Y N 25 
VT2 CAS CBL  DOUB Y N 26 
VT2 CAT CBM  SING Y N 27 
VT2 CAU CBN  SING Y N 28 
VT2 CAV NBB  SING Y N 29 
VT2 CAV CBI  DOUB Y N 30 
VT2 CAW NBA  DOUB Y N 31 
VT2 CAW NBO  SING Y N 32 
VT2 CAX CBF  DOUB Y N 33 
VT2 CAX CBJ  SING Y N 34 
VT2 CAY OBE  SING N N 35 
VT2 CAY CBK  SING N N 36 
VT2 CAZ NBO  SING N N 37 
VT2 CAZ CBQ  SING N N 38 
VT2 NBA NBC  SING Y N 39 
VT2 NBB CBM  DOUB Y N 40 
VT2 NBC NBD  DOUB Y N 41 
VT2 NBD NBO  SING Y N 42 
VT2 OBE CBL  SING N N 43 
VT2 CBJ CBN  DOUB Y N 44 
VT2 CBM CBP  SING N N 45 
VT2 CBN CBQ  SING N N 46 
VT2 CBP CBQ  SING N N 47 
VT2 OAB HOAB SING N N 48 
VT2 CAH HAH  SING N N 49 
VT2 CAI HAI  SING N N 50 
VT2 CAJ HAJ  SING N N 51 
VT2 CAK HAK  SING N N 52 
VT2 CAL HAL  SING N N 53 
VT2 CAM HAM  SING N N 54 
VT2 CAN HAN  SING N N 55 
VT2 CAO HAO  SING N N 56 
VT2 CAP HAP  SING N N 57 
VT2 CAQ HAQ  SING N N 58 
VT2 CAR HAR  SING N N 59 
VT2 CAS HAS  SING N N 60 
VT2 CAT HAT  SING N N 61 
VT2 CAU HAU  SING N N 62 
VT2 CAV HAV  SING N N 63 
VT2 CAW HAW  SING N N 64 
VT2 CAX HAX  SING N N 65 
VT2 CAY HAY  SING N N 66 
VT2 CAY HAYA SING N N 67 
VT2 CAZ HAZ  SING N N 68 
VT2 CAZ HAZA SING N N 69 
# 
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 
VT2 InChI            InChI                1.03  "InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1" 
VT2 InChIKey         InChI                1.03  CHNOUXLXTKTWQU-PMERELPUSA-N                                                                                                                                                                        
VT2 SMILES_CANONICAL CACTVS               3.385 "O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3"                                                                                                                    
VT2 SMILES           CACTVS               3.385 "O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3"                                                                                                                        
VT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N"                                                                                                                       
VT2 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N"                                                                                                                          
# 
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 
VT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VT2 "Create component" 2015-12-17 EBI  
VT2 "Initial release"  2017-04-26 RCSB 
# 
