data_VT1 # _chem_comp.id VT1 _chem_comp.name "(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H16 F7 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-26 _chem_comp.pdbx_modified_date 2015-11-27 _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 527.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VT1 _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 5AJR _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 VT1 FBE FBE F 0 1 N N N -5.981 12.016 12.509 -9.672 -1.100 1.034 FBE VT1 1 VT1 CBD CBD C 0 1 N N N -4.890 12.409 13.156 -9.502 -0.103 0.068 CBD VT1 2 VT1 FBF FBF F 0 1 N N N -3.958 11.465 13.074 -9.752 -0.636 -1.201 FBF VT1 3 VT1 FBG FBG F 0 1 N N N -5.184 12.626 14.434 -10.393 0.946 0.317 FBG VT1 4 VT1 CBC CBC C 0 1 N N N -4.361 13.701 12.535 -8.066 0.424 0.125 CBC VT1 5 VT1 OBB OBB O 0 1 N N N -3.133 13.982 13.210 -7.155 -0.647 -0.130 OBB VT1 6 VT1 CBA CBA C 0 1 Y N N -2.989 15.222 13.750 -5.830 -0.347 -0.115 CBA VT1 7 VT1 CBH CBH C 0 1 Y N N -1.814 15.449 14.454 -4.891 -1.341 -0.355 CBH VT1 8 VT1 CBI CBI C 0 1 Y N N -1.568 16.690 15.025 -3.546 -1.039 -0.340 CBI VT1 9 VT1 CAZ CAZ C 0 1 Y N N -3.927 16.239 13.608 -5.418 0.956 0.135 CAZ VT1 10 VT1 CAY CAY C 0 1 Y N N -3.682 17.485 14.177 -4.074 1.264 0.150 CAY VT1 11 VT1 CAX CAX C 0 1 Y N N -2.514 17.700 14.901 -3.129 0.266 -0.085 CAX VT1 12 VT1 CAW CAW C 0 1 Y N N -2.228 18.947 15.439 -1.682 0.594 -0.068 CAW VT1 13 VT1 CBJ CBJ C 0 1 Y N N -3.052 20.030 15.157 -0.729 -0.394 -0.307 CBJ VT1 14 VT1 NBK NBK N 0 1 Y N N -2.725 21.295 15.659 0.556 -0.104 -0.292 NBK VT1 15 VT1 CAV CAV C 0 1 Y N N -1.062 19.140 16.169 -1.253 1.900 0.182 CAV VT1 16 VT1 CAU CAU C 0 1 Y N N -0.768 20.408 16.657 0.108 2.155 0.186 CAU VT1 17 VT1 CAT CAT C 0 1 Y N N -1.630 21.472 16.411 0.991 1.118 -0.055 CAT VT1 18 VT1 CAQ CAQ C 0 1 N N N -1.315 22.754 16.851 2.473 1.390 -0.050 CAQ VT1 19 VT1 FAR FAR F 0 1 N N N -1.297 23.571 15.803 2.776 2.341 -1.031 FAR VT1 20 VT1 FAS FAS F 0 1 N N N -0.108 22.739 17.408 2.854 1.878 1.204 FAS VT1 21 VT1 CAB CAB C 0 1 N N R -2.329 23.288 17.868 3.230 0.094 -0.345 CAB VT1 22 VT1 CAC CAC C 0 1 N N N -3.736 23.230 17.272 2.899 -0.945 0.728 CAC VT1 23 VT1 NAD NAD N 0 1 Y N N -4.703 23.872 18.193 3.714 -2.144 0.515 NAD VT1 24 VT1 NAH NAH N 0 1 Y N N -5.505 24.627 17.881 3.787 -2.838 -0.571 NAH VT1 25 VT1 NAG NAG N 0 1 Y N N -6.166 24.995 18.792 4.602 -3.816 -0.384 NAG VT1 26 VT1 NAF NAF N 0 1 Y N N -5.865 24.508 19.784 5.062 -3.766 0.818 NAF VT1 27 VT1 CAE CAE C 0 1 Y N N -4.858 23.692 19.498 4.531 -2.726 1.412 CAE VT1 28 VT1 OAA OAA O 0 1 N N N -2.287 22.465 19.037 2.841 -0.404 -1.627 OAA VT1 29 VT1 CAI CAI C 0 1 Y N N -1.936 24.583 18.207 4.713 0.366 -0.341 CAI VT1 30 VT1 CAO CAO C 0 1 Y N N -2.515 25.726 17.663 5.323 0.858 0.801 CAO VT1 31 VT1 FAP FAP F 0 1 N N N -3.562 25.627 16.798 4.589 1.094 1.911 FAP VT1 32 VT1 CAN CAN C 0 1 Y N N -2.044 26.986 18.017 6.684 1.107 0.805 CAN VT1 33 VT1 CAL CAL C 0 1 Y N N -0.975 27.109 18.896 7.434 0.864 -0.333 CAL VT1 34 VT1 FAM FAM F 0 1 N N N -0.519 28.340 19.234 8.764 1.107 -0.331 FAM VT1 35 VT1 CAK CAK C 0 1 Y N N -0.375 25.973 19.424 6.822 0.373 -1.473 CAK VT1 36 VT1 CAJ CAJ C 0 1 Y N N -0.853 24.717 19.069 5.463 0.119 -1.474 CAJ VT1 37 VT1 HBC1 HBC1 H 0 0 N N N -4.184 13.564 11.458 -7.934 1.201 -0.628 HBC1 VT1 38 VT1 HBC2 HBC2 H 0 0 N N N -5.078 14.521 12.687 -7.871 0.839 1.114 HBC2 VT1 39 VT1 HBH HBH H 0 1 N N N -1.088 14.656 14.558 -5.215 -2.352 -0.553 HBH VT1 40 VT1 HAZ HAZ H 0 1 N N N -4.840 16.063 13.059 -6.150 1.728 0.317 HAZ VT1 41 VT1 HBI HBI H 0 1 N N N -0.648 16.869 15.562 -2.816 -1.813 -0.527 HBI VT1 42 VT1 HAY HAY H 0 1 N N N -4.398 18.284 14.057 -3.753 2.277 0.344 HAY VT1 43 VT1 HBJ HBJ H 0 1 N N N -3.938 19.896 14.555 -1.047 -1.407 -0.505 HBJ VT1 44 VT1 HAV HAV H 0 1 N N N -0.391 18.314 16.355 -1.965 2.691 0.366 HAV VT1 45 VT1 HAU HAU H 0 1 N N N 0.134 20.568 17.230 0.476 3.153 0.375 HAU VT1 46 VT1 HAC1 HAC1 H 0 0 N N N -3.745 23.759 16.308 3.114 -0.531 1.713 HAC1 VT1 47 VT1 HAC2 HAC2 H 0 0 N N N -4.023 22.179 17.117 1.843 -1.208 0.666 HAC2 VT1 48 VT1 HAA HAA H 0 1 N N N -2.913 22.788 19.675 3.022 0.204 -2.356 HAA VT1 49 VT1 HAE HAE H 0 1 N N N -4.304 23.044 20.161 4.712 -2.400 2.426 HAE VT1 50 VT1 HAJ HAJ H 0 1 N N N -0.377 23.833 19.468 4.987 -0.268 -2.363 HAJ VT1 51 VT1 HAN HAN H 0 1 N N N -2.510 27.870 17.608 7.161 1.491 1.695 HAN VT1 52 VT1 HAK HAK H 0 1 N N N 0.457 26.065 20.106 7.407 0.184 -2.361 HAK VT1 53 # 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 VT1 FBE CBD SING N N 1 VT1 CBD FBF SING N N 2 VT1 CBD FBG SING N N 3 VT1 CBD CBC SING N N 4 VT1 CBC OBB SING N N 5 VT1 OBB CBA SING N N 6 VT1 CBA CBH SING Y N 7 VT1 CBA CAZ DOUB Y N 8 VT1 CBH CBI DOUB Y N 9 VT1 CBI CAX SING Y N 10 VT1 CAZ CAY SING Y N 11 VT1 CAY CAX DOUB Y N 12 VT1 CAX CAW SING N N 13 VT1 CAW CBJ SING Y N 14 VT1 CAW CAV DOUB Y N 15 VT1 CBJ NBK DOUB Y N 16 VT1 NBK CAT SING Y N 17 VT1 CAV CAU SING Y N 18 VT1 CAU CAT DOUB Y N 19 VT1 CAT CAQ SING N N 20 VT1 CAQ FAR SING N N 21 VT1 CAQ FAS SING N N 22 VT1 CAQ CAB SING N N 23 VT1 CAB CAC SING N N 24 VT1 CAB OAA SING N N 25 VT1 CAB CAI SING N N 26 VT1 CAC NAD SING N N 27 VT1 NAD NAH SING Y N 28 VT1 NAD CAE SING Y N 29 VT1 NAH NAG DOUB Y N 30 VT1 NAG NAF SING Y N 31 VT1 NAF CAE DOUB Y N 32 VT1 CAI CAO SING Y N 33 VT1 CAI CAJ DOUB Y N 34 VT1 CAO FAP SING N N 35 VT1 CAO CAN DOUB Y N 36 VT1 CAN CAL SING Y N 37 VT1 CAL FAM SING N N 38 VT1 CAL CAK DOUB Y N 39 VT1 CAK CAJ SING Y N 40 VT1 CBC HBC1 SING N N 41 VT1 CBC HBC2 SING N N 42 VT1 CBH HBH SING N N 43 VT1 CAZ HAZ SING N N 44 VT1 CBI HBI SING N N 45 VT1 CAY HAY SING N N 46 VT1 CBJ HBJ SING N N 47 VT1 CAV HAV SING N N 48 VT1 CAU HAU SING N N 49 VT1 CAC HAC1 SING N N 50 VT1 CAC HAC2 SING N N 51 VT1 OAA HAA SING N N 52 VT1 CAE HAE SING N N 53 VT1 CAJ HAJ SING N N 54 VT1 CAN HAN SING N N 55 VT1 CAK HAK SING N N 56 # 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 VT1 SMILES ACDLabs 12.01 "FC(F)(F)COc1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)cc3F)Cn4nnnc4" VT1 InChI InChI 1.03 "InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1" VT1 InChIKey InChI 1.03 IDUYJRXRDSPPRC-NRFANRHFSA-N VT1 SMILES_CANONICAL CACTVS 3.385 "O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4" VT1 SMILES CACTVS 3.385 "O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4" VT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OCC(F)(F)F" VT1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OCC(F)(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 VT1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol" VT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-3-(1,2,3,4-tetrazol-1-yl)-1-[5-[4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]pyridin-2-yl]propan-2-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 VT1 "Create component" 2015-02-26 EBI VT1 "Initial release" 2015-12-02 RCSB #