data_6D8 # _chem_comp.id 6D8 _chem_comp.name VT-464 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F4 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-16 _chem_comp.pdbx_modified_date 2021-03-13 _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 399.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6D8 _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 5IRV _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 6D8 C10 C1 C 0 1 Y N N 19.920 -119.660 24.211 -2.142 -1.460 0.146 C10 6D8 1 6D8 C13 C2 C 0 1 N N N 20.025 -121.912 21.953 -4.653 -2.395 -0.003 C13 6D8 2 6D8 C21 C3 C 0 1 Y N N 21.207 -121.002 26.329 -1.587 1.277 -0.067 C21 6D8 3 6D8 C22 C4 C 0 1 Y N N 21.177 -119.574 26.298 -0.530 0.370 0.123 C22 6D8 4 6D8 C24 C5 C 0 1 Y N N 21.325 -115.930 29.100 4.016 -0.170 -0.679 C24 6D8 5 6D8 C01 C6 C 0 1 N N N 24.144 -114.834 29.175 5.244 0.498 1.951 C01 6D8 6 6D8 C02 C7 C 0 1 N N N 23.525 -115.627 27.966 3.845 -0.101 1.794 C02 6D8 7 6D8 C03 C8 C 0 1 N N N 24.628 -116.374 27.176 2.966 0.342 2.965 C03 6D8 8 6D8 C04 C9 C 0 1 N N S 22.455 -116.633 28.466 3.228 0.382 0.480 C04 6D8 9 6D8 O05 O1 O 0 1 N N N 23.038 -117.480 29.390 3.256 1.811 0.438 O05 6D8 10 6D8 C06 C10 C 0 1 Y N N 21.797 -117.448 27.311 1.801 -0.095 0.390 C06 6D8 11 6D8 C07 C11 C 0 1 Y N N 21.143 -116.762 26.254 1.525 -1.456 0.499 C07 6D8 12 6D8 C08 C12 C 0 1 Y N N 20.536 -117.476 25.233 0.247 -1.920 0.421 C08 6D8 13 6D8 C09 C13 C 0 1 Y N N 20.553 -118.913 25.264 -0.811 -1.015 0.231 C09 6D8 14 6D8 C11 C14 C 0 1 Y N N 19.947 -121.056 24.241 -3.146 -0.555 -0.039 C11 6D8 15 6D8 O12 O2 O 0 1 N N N 19.301 -121.817 23.200 -4.432 -0.988 -0.120 O12 6D8 16 6D8 F14 F1 F 0 1 N N N 21.304 -122.244 22.209 -3.967 -3.060 -1.025 F14 6D8 17 6D8 F15 F2 F 0 1 N N N 20.001 -120.729 21.296 -4.184 -2.839 1.238 F15 6D8 18 6D8 C16 C15 C 0 1 Y N N 20.581 -121.742 25.317 -2.868 0.816 -0.146 C16 6D8 19 6D8 O17 O3 O 0 1 N N N 20.583 -123.165 25.274 -3.888 1.695 -0.330 O17 6D8 20 6D8 C18 C16 C 0 1 N N N 20.477 -123.959 26.440 -3.542 3.078 -0.431 C18 6D8 21 6D8 F19 F3 F 0 1 N N N 19.386 -124.729 26.360 -2.901 3.486 0.743 F19 6D8 22 6D8 F20 F4 F 0 1 N N N 20.384 -123.278 27.597 -2.684 3.265 -1.520 F20 6D8 23 6D8 C23 C17 C 0 1 Y N N 21.805 -118.846 27.342 0.801 0.811 0.206 C23 6D8 24 6D8 C25 C18 C 0 1 Y N N 20.288 -116.568 29.824 3.833 0.112 -1.990 C25 6D8 25 6D8 N26 N1 N 0 1 Y N N 19.437 -115.613 30.243 4.762 -0.606 -2.663 N26 6D8 26 6D8 N27 N2 N 0 1 Y N N 19.893 -114.404 29.797 5.454 -1.273 -1.807 N27 6D8 27 6D8 N28 N3 N 0 1 Y N N 21.052 -114.612 29.090 5.038 -1.030 -0.614 N28 6D8 28 6D8 H101 H1 H 0 0 N N N 19.426 -119.144 23.401 -2.368 -2.513 0.223 H101 6D8 29 6D8 H131 H2 H 0 0 N N N 19.553 -122.690 21.335 -5.719 -2.603 -0.085 H131 6D8 30 6D8 H211 H3 H 0 0 N N N 21.714 -121.513 27.135 -1.385 2.335 -0.151 H211 6D8 31 6D8 H013 H4 H 0 0 N N N 23.344 -114.312 29.720 5.185 1.584 1.871 H013 6D8 32 6D8 H011 H5 H 0 0 N N N 24.652 -115.536 29.852 5.648 0.228 2.927 H011 6D8 33 6D8 H012 H6 H 0 0 N N N 24.870 -114.099 28.798 5.896 0.111 1.168 H012 6D8 34 6D8 H021 H7 H 0 0 N N N 23.039 -114.906 27.293 3.915 -1.189 1.783 H021 6D8 35 6D8 H033 H8 H 0 0 N N N 25.381 -115.653 26.826 1.969 -0.086 2.853 H033 6D8 36 6D8 H031 H9 H 0 0 N N N 25.108 -117.117 27.830 3.406 -0.003 3.900 H031 6D8 37 6D8 H032 H10 H 0 0 N N N 24.178 -116.883 26.311 2.895 1.429 2.975 H032 6D8 38 6D8 H051 H11 H 0 0 N N N 23.433 -116.967 30.085 2.879 2.188 -0.368 H051 6D8 39 6D8 H071 H12 H 0 0 N N N 21.118 -115.682 26.246 2.336 -2.154 0.645 H071 6D8 40 6D8 H081 H13 H 0 0 N N N 20.053 -116.956 24.419 0.048 -2.978 0.505 H081 6D8 41 6D8 H181 H14 H 0 0 N N N 21.365 -124.607 26.484 -4.446 3.669 -0.576 H181 6D8 42 6D8 H231 H15 H 0 0 N N N 22.286 -119.369 28.155 1.030 1.863 0.125 H231 6D8 43 6D8 H251 H16 H 0 0 N N N 20.197 -117.629 30.007 3.095 0.776 -2.414 H251 6D8 44 6D8 H261 H17 H 0 0 N N N 18.612 -115.762 30.788 4.885 -0.616 -3.625 H261 6D8 45 # # 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 6D8 F15 C13 SING N N 1 6D8 C13 F14 SING N N 2 6D8 C13 O12 SING N N 3 6D8 O12 C11 SING N N 4 6D8 C10 C11 DOUB Y N 5 6D8 C10 C09 SING Y N 6 6D8 C11 C16 SING Y N 7 6D8 C08 C09 DOUB Y N 8 6D8 C08 C07 SING Y N 9 6D8 C09 C22 SING Y N 10 6D8 O17 C16 SING N N 11 6D8 O17 C18 SING N N 12 6D8 C16 C21 DOUB Y N 13 6D8 C07 C06 DOUB Y N 14 6D8 C22 C21 SING Y N 15 6D8 C22 C23 DOUB Y N 16 6D8 F19 C18 SING N N 17 6D8 C18 F20 SING N N 18 6D8 C03 C02 SING N N 19 6D8 C06 C23 SING Y N 20 6D8 C06 C04 SING N N 21 6D8 C02 C04 SING N N 22 6D8 C02 C01 SING N N 23 6D8 C04 C24 SING N N 24 6D8 C04 O05 SING N N 25 6D8 N28 C24 SING Y N 26 6D8 N28 N27 DOUB Y N 27 6D8 C24 C25 DOUB Y N 28 6D8 N27 N26 SING Y N 29 6D8 C25 N26 SING Y N 30 6D8 C10 H101 SING N N 31 6D8 C13 H131 SING N N 32 6D8 C21 H211 SING N N 33 6D8 C01 H013 SING N N 34 6D8 C01 H011 SING N N 35 6D8 C01 H012 SING N N 36 6D8 C02 H021 SING N N 37 6D8 C03 H033 SING N N 38 6D8 C03 H031 SING N N 39 6D8 C03 H032 SING N N 40 6D8 O05 H051 SING N N 41 6D8 C07 H071 SING N N 42 6D8 C08 H081 SING N N 43 6D8 C18 H181 SING N N 44 6D8 C23 H231 SING N N 45 6D8 C25 H251 SING N N 46 6D8 N26 H261 SING N N 47 # # 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 6D8 SMILES ACDLabs 12.01 "c2c(c(cc3cc(C(c1cnnn1)(C(C)C)O)ccc23)OC(F)F)OC(F)F" 6D8 InChI InChI 1.03 "InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1" 6D8 InChIKey InChI 1.03 ZBRAJOQFSNYJMF-SFHVURJKSA-N 6D8 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3" 6D8 SMILES CACTVS 3.385 "CC(C)[C](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3" 6D8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)[C@](c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O" 6D8 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)C(c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)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 6D8 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(1H-1,2,3-triazol-4-yl)propan-1-ol" 6D8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{S})-1-[6,7-bis[bis(fluoranyl)methoxy]naphthalen-2-yl]-2-methyl-1-(1~{H}-1,2,3-triazol-4-yl)propan-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 6D8 "Create component" 2016-03-16 RCSB 6D8 "Other modification" 2016-03-17 RCSB 6D8 "Initial release" 2017-03-15 RCSB 6D8 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6D8 _pdbx_chem_comp_synonyms.name "(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##