data_B5O # _chem_comp.id B5O _chem_comp.name "(6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-17 _chem_comp.pdbx_modified_date 2019-08-16 _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 415.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5O _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 6J3B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B5O C13 C1 C 0 1 Y N N 33.592 -10.235 -23.545 -1.137 -0.055 -0.876 C13 B5O 1 B5O C15 C2 C 0 1 Y N N 31.938 -11.383 -22.236 -1.580 1.556 0.869 C15 B5O 2 B5O C20 C3 C 0 1 Y N N 31.951 -6.461 -21.903 -5.375 -1.012 0.605 C20 B5O 3 B5O C21 C4 C 0 1 Y N N 31.936 -6.421 -20.507 -6.192 -0.303 -0.257 C21 B5O 4 B5O C22 C5 C 0 1 Y N N 32.148 -7.597 -19.749 -5.665 0.700 -1.050 C22 B5O 5 B5O C28 C6 C 0 1 N N N 35.005 -17.298 -21.512 4.417 -2.912 -0.376 C28 B5O 6 B5O C1 C7 C 0 1 N N R 35.089 -16.846 -22.961 4.370 -1.458 0.097 C1 B5O 7 B5O C2 C8 C 0 1 N N N 34.607 -17.878 -23.992 5.525 -0.681 -0.543 C2 B5O 8 B5O C3 C9 C 0 1 N N N 34.560 -17.300 -25.347 5.538 0.726 0.034 C3 B5O 9 B5O O4 O1 O 0 1 N N N 34.966 -18.074 -26.277 6.564 1.283 0.365 O4 B5O 10 B5O C5 C10 C 0 1 Y N N 34.081 -15.920 -25.525 4.215 1.365 0.161 C5 B5O 11 B5O C6 C11 C 0 1 Y N N 33.950 -15.092 -24.413 3.046 0.632 0.005 C6 B5O 12 B5O C7 C12 C 0 1 N N N 34.280 -15.521 -23.121 3.024 -0.841 -0.297 C7 B5O 13 B5O N8 N1 N 0 1 Y N N 33.468 -13.834 -24.801 2.032 1.490 0.175 N8 B5O 14 B5O N9 N2 N 0 1 Y N N 33.320 -13.973 -26.224 2.603 2.747 0.438 N9 B5O 15 B5O N10 N3 N 0 1 Y N N 33.661 -15.126 -26.611 3.890 2.631 0.422 N10 B5O 16 B5O C11 C13 C 0 1 Y N N 33.167 -12.605 -23.997 0.665 1.192 0.103 C11 B5O 17 B5O C12 C14 C 0 1 Y N N 33.866 -11.413 -24.268 0.210 0.241 -0.802 C12 B5O 18 B5O C14 C15 C 0 1 Y N N 32.636 -10.179 -22.511 -2.042 0.601 -0.039 C14 B5O 19 B5O C16 C16 C 0 1 Y N N 32.180 -12.609 -22.950 -0.232 1.847 0.937 C16 B5O 20 B5O F17 F1 F 0 1 N N N 31.003 -11.396 -21.255 -2.452 2.194 1.680 F17 B5O 21 B5O C18 C17 C 0 1 Y N N 32.395 -8.909 -21.790 -3.489 0.286 -0.116 C18 B5O 22 B5O C19 C18 C 0 1 Y N N 32.176 -7.700 -22.515 -4.028 -0.723 0.680 C19 B5O 23 B5O C23 C19 C 0 1 Y N N 32.371 -8.816 -20.403 -4.316 0.999 -0.984 C23 B5O 24 B5O F24 F2 F 0 1 N N N 32.566 -9.911 -19.633 -3.801 1.979 -1.758 F24 B5O 25 B5O C25 C20 C 0 1 N N N 31.718 -5.189 -22.745 -5.959 -2.099 1.470 C25 B5O 26 B5O O26 O2 O 0 1 N N N 30.451 -4.629 -22.462 -5.903 -3.345 0.772 O26 B5O 27 B5O F27 F3 F 0 1 N N N 34.296 -9.131 -23.856 -1.580 -0.976 -1.760 F27 B5O 28 B5O C29 C21 C 0 1 N N N 35.072 -16.178 -20.499 5.754 -3.537 0.026 C29 B5O 29 B5O C30 C22 C 0 1 N N N 36.009 -18.348 -21.152 3.273 -3.696 0.270 C30 B5O 30 B5O H211 H1 H 0 0 N N N 31.761 -5.483 -20.001 -7.245 -0.533 -0.312 H211 B5O 31 B5O H221 H2 H 0 0 N N N 32.138 -7.555 -18.670 -6.307 1.251 -1.721 H221 B5O 32 B5O H281 H3 H 0 0 N N N 34.015 -17.761 -21.393 4.312 -2.945 -1.461 H281 B5O 33 B5O H011 H4 H 0 0 N N N 36.142 -16.618 -23.183 4.475 -1.429 1.182 H011 B5O 34 B5O H022 H5 H 0 0 N N N 33.599 -18.219 -23.713 6.469 -1.177 -0.319 H022 B5O 35 B5O H021 H6 H 0 0 N N N 35.297 -18.734 -23.992 5.382 -0.636 -1.623 H021 B5O 36 B5O H071 H7 H 0 0 N N N 34.872 -14.720 -22.654 2.852 -0.992 -1.362 H071 B5O 37 B5O H072 H8 H 0 0 N N N 33.336 -15.648 -22.570 2.226 -1.317 0.273 H072 B5O 38 B5O H121 H9 H 0 0 N N N 34.622 -11.402 -25.040 0.910 -0.267 -1.449 H121 B5O 39 B5O H161 H10 H 0 0 N N N 31.635 -13.509 -22.706 0.126 2.586 1.639 H161 B5O 40 B5O H191 H11 H 0 0 N N N 32.184 -7.743 -23.594 -3.392 -1.278 1.354 H191 B5O 41 B5O H251 H12 H 0 0 N N N 31.768 -5.448 -23.813 -5.388 -2.175 2.395 H251 B5O 42 B5O H252 H13 H 0 0 N N N 32.500 -4.452 -22.510 -6.997 -1.860 1.703 H252 B5O 43 B5O H261 H14 H 0 0 N N N 30.325 -3.848 -22.988 -6.263 -4.092 1.270 H261 B5O 44 B5O H291 H15 H 0 0 N N N 35.004 -16.596 -19.484 5.788 -4.573 -0.311 H291 B5O 45 B5O H292 H16 H 0 0 N N N 36.025 -15.639 -20.611 6.569 -2.978 -0.435 H292 B5O 46 B5O H293 H17 H 0 0 N N N 34.236 -15.483 -20.665 5.859 -3.504 1.110 H293 B5O 47 B5O H302 H18 H 0 0 N N N 35.888 -18.624 -20.094 3.378 -3.663 1.355 H302 B5O 48 B5O H303 H19 H 0 0 N N N 35.853 -19.236 -21.782 2.320 -3.251 -0.016 H303 B5O 49 B5O H301 H20 H 0 0 N N N 37.024 -17.956 -21.315 3.306 -4.732 -0.067 H301 B5O 50 # # 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 B5O N10 N9 DOUB Y N 1 B5O N10 C5 SING Y N 2 B5O O4 C3 DOUB N N 3 B5O N9 N8 SING Y N 4 B5O C5 C3 SING N N 5 B5O C5 C6 DOUB Y N 6 B5O C3 C2 SING N N 7 B5O N8 C6 SING Y N 8 B5O N8 C11 SING N N 9 B5O C6 C7 SING N N 10 B5O C12 C11 DOUB Y N 11 B5O C12 C13 SING Y N 12 B5O C11 C16 SING Y N 13 B5O C2 C1 SING N N 14 B5O F27 C13 SING N N 15 B5O C13 C14 DOUB Y N 16 B5O C7 C1 SING N N 17 B5O C1 C28 SING N N 18 B5O C16 C15 DOUB Y N 19 B5O C25 O26 SING N N 20 B5O C25 C20 SING N N 21 B5O C19 C20 DOUB Y N 22 B5O C19 C18 SING Y N 23 B5O C14 C15 SING Y N 24 B5O C14 C18 SING N N 25 B5O C15 F17 SING N N 26 B5O C20 C21 SING Y N 27 B5O C18 C23 DOUB Y N 28 B5O C28 C30 SING N N 29 B5O C28 C29 SING N N 30 B5O C21 C22 DOUB Y N 31 B5O C23 C22 SING Y N 32 B5O C23 F24 SING N N 33 B5O C21 H211 SING N N 34 B5O C22 H221 SING N N 35 B5O C28 H281 SING N N 36 B5O C1 H011 SING N N 37 B5O C2 H022 SING N N 38 B5O C2 H021 SING N N 39 B5O C7 H071 SING N N 40 B5O C7 H072 SING N N 41 B5O C12 H121 SING N N 42 B5O C16 H161 SING N N 43 B5O C19 H191 SING N N 44 B5O C25 H251 SING N N 45 B5O C25 H252 SING N N 46 B5O O26 H261 SING N N 47 B5O C29 H291 SING N N 48 B5O C29 H292 SING N N 49 B5O C29 H293 SING N N 50 B5O C30 H302 SING N N 51 B5O C30 H303 SING N N 52 B5O C30 H301 SING N N 53 # # 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 B5O InChI InChI 1.03 "InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1" B5O InChIKey InChI 1.03 PDEIRWICIYOXPB-CYBMUJFWSA-N B5O SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1" B5O SMILES CACTVS 3.385 "CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1" B5O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1" B5O SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1" # _pdbx_chem_comp_identifier.comp_id B5O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(6~{R})-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B5O "Create component" 2019-01-17 PDBJ B5O "Initial release" 2019-08-21 RCSB ##