data_BVU # _chem_comp.id BVU _chem_comp.name "3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H10 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 2019-03-14 _chem_comp.pdbx_modified_date 2020-03-13 _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 405.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVU _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 6JME _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 BVU C10 C1 C 0 1 Y N N -31.626 -7.121 2.225 -5.150 0.072 0.790 C10 BVU 1 BVU C13 C2 C 0 1 Y N N -31.628 -5.596 0.332 -6.835 1.361 -0.323 C13 BVU 2 BVU C15 C3 C 0 1 Y N N -32.467 -7.855 0.112 -4.634 1.235 -1.260 C15 BVU 3 BVU C20 C4 C 0 1 Y N N -33.912 -14.504 3.448 2.206 -0.743 0.014 C20 BVU 4 BVU C21 C5 C 0 1 N N N -34.333 -14.920 2.089 2.457 0.701 -0.091 C21 BVU 5 BVU C24 C6 C 0 1 Y N N -34.945 -17.215 2.945 4.922 0.304 -0.006 C24 BVU 6 BVU C26 C7 C 0 1 Y N N -35.841 -18.911 1.406 6.462 2.145 -0.107 C26 BVU 7 BVU C28 C8 C 0 1 Y N N -35.259 -16.736 0.598 4.101 2.571 -0.196 C28 BVU 8 BVU F1 F1 F 0 1 N N N -33.887 -8.538 3.664 -3.455 -2.026 -1.376 F1 BVU 9 BVU C2 C9 C 0 1 Y N N -33.348 -9.603 3.176 -2.509 -1.306 -0.736 C2 BVU 10 BVU C3 C10 C 0 1 Y N N -33.639 -10.854 3.783 -1.210 -1.771 -0.674 C3 BVU 11 BVU C4 C11 C 0 1 Y N N -33.099 -12.051 3.324 -0.235 -1.031 -0.015 C4 BVU 12 BVU C5 C12 C 0 1 Y N N -32.252 -11.945 2.220 -0.564 0.179 0.584 C5 BVU 13 BVU C6 C13 C 0 1 Y N N -31.948 -10.694 1.599 -1.860 0.651 0.525 C6 BVU 14 BVU F7 F2 F 0 1 N N N -31.155 -10.685 0.581 -2.178 1.830 1.103 F7 BVU 15 BVU C8 C14 C 0 1 Y N N -32.490 -9.461 2.057 -2.841 -0.087 -0.141 C8 BVU 16 BVU C9 C15 C 0 1 Y N N -32.198 -8.162 1.445 -4.234 0.416 -0.205 C9 BVU 17 BVU F11 F3 F 0 1 N N N -31.350 -7.319 3.468 -4.770 -0.722 1.815 F11 BVU 18 BVU C12 C16 C 0 1 Y N N -31.346 -5.850 1.658 -6.446 0.549 0.726 C12 BVU 19 BVU C14 C17 C 0 1 Y N N -32.191 -6.608 -0.439 -5.932 1.700 -1.315 C14 BVU 20 BVU N16 N1 N 0 1 Y N N -33.401 -13.310 3.939 1.078 -1.506 0.046 N16 BVU 21 BVU N17 N2 N 0 1 Y N N -33.192 -13.523 5.317 1.433 -2.740 0.142 N17 BVU 22 BVU N18 N3 N 0 1 Y N N -33.534 -14.712 5.652 2.714 -2.856 0.176 N18 BVU 23 BVU C19 C18 C 0 1 Y N N -34.006 -15.402 4.510 3.266 -1.639 0.099 C19 BVU 24 BVU O22 O1 O 0 1 N N N -34.239 -14.122 1.191 1.526 1.478 -0.170 O22 BVU 25 BVU C23 C19 C 0 1 Y N N -34.852 -16.313 1.877 3.848 1.207 -0.098 C23 BVU 26 BVU C25 C20 C 0 1 Y N N -35.440 -18.502 2.679 6.228 0.783 -0.015 C25 BVU 27 BVU C27 C21 C 0 1 Y N N -35.752 -18.018 0.358 5.407 3.032 -0.203 C27 BVU 28 BVU C29 C22 C 0 1 N N N -34.516 -16.788 4.342 4.657 -1.148 0.091 C29 BVU 29 BVU O30 O2 O 0 1 N N N -34.588 -17.553 5.263 5.581 -1.933 0.171 O30 BVU 30 BVU H131 H1 H 0 0 N N N -31.416 -4.629 -0.100 -7.848 1.732 -0.370 H131 BVU 31 BVU H151 H2 H 0 0 N N N -32.907 -8.615 -0.517 -3.929 1.505 -2.033 H151 BVU 32 BVU H261 H3 H 0 0 N N N -36.215 -19.911 1.244 7.477 2.515 -0.114 H261 BVU 33 BVU H281 H4 H 0 0 N N N -35.187 -16.043 -0.227 3.280 3.270 -0.268 H281 BVU 34 BVU H031 H5 H 0 0 N N N -34.305 -10.877 4.633 -0.951 -2.712 -1.138 H031 BVU 35 BVU H051 H6 H 0 0 N N N -31.808 -12.844 1.819 0.196 0.752 1.096 H051 BVU 36 BVU H121 H7 H 0 0 N N N -30.908 -5.075 2.270 -7.155 0.288 1.497 H121 BVU 37 BVU H141 H8 H 0 0 N N N -32.417 -6.423 -1.479 -6.242 2.335 -2.132 H141 BVU 38 BVU H251 H9 H 0 0 N N N -35.514 -19.206 3.495 7.057 0.095 0.060 H251 BVU 39 BVU H271 H10 H 0 0 N N N -36.060 -18.308 -0.636 5.601 4.091 -0.278 H271 BVU 40 # # 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 BVU C14 C15 DOUB Y N 1 BVU C14 C13 SING Y N 2 BVU C15 C9 SING Y N 3 BVU C13 C12 DOUB Y N 4 BVU C27 C28 DOUB Y N 5 BVU C27 C26 SING Y N 6 BVU F7 C6 SING N N 7 BVU C28 C23 SING Y N 8 BVU O22 C21 DOUB N N 9 BVU C26 C25 DOUB Y N 10 BVU C9 C8 SING N N 11 BVU C9 C10 DOUB Y N 12 BVU C6 C8 DOUB Y N 13 BVU C6 C5 SING Y N 14 BVU C12 C10 SING Y N 15 BVU C23 C21 SING N N 16 BVU C23 C24 DOUB Y N 17 BVU C8 C2 SING Y N 18 BVU C21 C20 SING N N 19 BVU C5 C4 DOUB Y N 20 BVU C10 F11 SING N N 21 BVU C25 C24 SING Y N 22 BVU C24 C29 SING N N 23 BVU C2 F1 SING N N 24 BVU C2 C3 DOUB Y N 25 BVU C4 C3 SING Y N 26 BVU C4 N16 SING N N 27 BVU C20 N16 SING Y N 28 BVU C20 C19 DOUB Y N 29 BVU N16 N17 SING Y N 30 BVU C29 C19 SING N N 31 BVU C29 O30 DOUB N N 32 BVU C19 N18 SING Y N 33 BVU N17 N18 DOUB Y N 34 BVU C13 H131 SING N N 35 BVU C15 H151 SING N N 36 BVU C26 H261 SING N N 37 BVU C28 H281 SING N N 38 BVU C3 H031 SING N N 39 BVU C5 H051 SING N N 40 BVU C12 H121 SING N N 41 BVU C14 H141 SING N N 42 BVU C25 H251 SING N N 43 BVU C27 H271 SING N N 44 # # 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 BVU InChI InChI 1.03 "InChI=1S/C22H10F3N3O2/c23-15-8-4-3-7-14(15)18-16(24)9-11(10-17(18)25)28-20-19(26-27-28)21(29)12-5-1-2-6-13(12)22(20)30/h1-10H" BVU InChIKey InChI 1.03 VMUZFSZBQDZDTG-UHFFFAOYSA-N BVU SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34" BVU SMILES CACTVS 3.385 "Fc1ccccc1c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34" BVU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F)F" BVU SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2c(cc(cc2F)n3c4c(nn3)C(=O)c5ccccc5C4=O)F)F" # _pdbx_chem_comp_identifier.comp_id BVU _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 "3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BVU "Create component" 2019-03-14 PDBJ BVU "Initial release" 2020-03-18 RCSB ##