data_BVO # _chem_comp.id BVO _chem_comp.name "3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H13 F2 N3 O3" _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 417.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVO _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 6JMD _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 BVO C13 C1 C 0 1 Y N N 26.722 -21.916 22.671 -0.837 1.792 0.723 C13 BVO 1 BVO C15 C2 C 0 1 Y N N 24.762 -23.405 22.469 -2.478 0.095 0.266 C15 BVO 2 BVO C17 C3 C 0 1 Y N N 26.466 -23.771 24.212 -0.225 -0.175 -0.528 C17 BVO 3 BVO C20 C4 C 0 1 Y N N 22.384 -24.107 22.587 -4.917 0.265 -0.220 C20 BVO 4 BVO C21 C5 C 0 1 Y N N 21.187 -24.520 22.003 -6.205 -0.217 -0.105 C21 BVO 5 BVO C22 C6 C 0 1 Y N N 21.165 -24.635 20.616 -6.453 -1.370 0.618 C22 BVO 6 BVO C24 C7 C 0 1 Y N N 23.477 -23.944 20.445 -4.121 -1.576 1.118 C24 BVO 7 BVO C28 C8 C 0 1 Y N N 33.869 -21.428 23.155 6.584 -0.756 -0.129 C28 BVO 8 BVO C1 C9 C 0 1 Y N N 31.692 -22.027 22.300 4.208 -1.185 0.029 C1 BVO 9 BVO C2 C10 C 0 1 Y N N 32.503 -21.664 23.392 5.277 -0.281 -0.104 C2 BVO 10 BVO C3 C11 C 0 1 N N N 31.910 -21.533 24.773 5.005 1.170 -0.215 C3 BVO 11 BVO O4 O1 O 0 1 N N N 32.625 -21.216 25.707 5.925 1.956 -0.330 O4 BVO 12 BVO C5 C12 C 0 1 Y N N 30.476 -21.789 24.959 3.614 1.657 -0.187 C5 BVO 13 BVO C6 C13 C 0 1 Y N N 29.654 -22.151 23.881 2.559 0.760 -0.056 C6 BVO 14 BVO C7 C14 C 0 1 N N N 30.223 -22.288 22.507 2.817 -0.682 0.056 C7 BVO 15 BVO O8 O2 O 0 1 N N N 29.485 -22.605 21.574 1.890 -1.460 0.170 O8 BVO 16 BVO N9 N1 N 0 1 Y N N 28.379 -22.309 24.416 1.429 1.521 -0.064 N9 BVO 17 BVO N10 N2 N 0 1 Y N N 28.450 -22.045 25.788 1.777 2.755 -0.188 N10 BVO 18 BVO N11 N3 N 0 1 Y N N 29.649 -21.743 26.114 3.056 2.872 -0.263 N11 BVO 19 BVO C12 C15 C 0 1 Y N N 27.184 -22.676 23.752 0.119 1.045 0.044 C12 BVO 20 BVO C14 C16 C 0 1 Y N N 25.528 -22.305 22.056 -2.130 1.322 0.836 C14 BVO 21 BVO C16 C17 C 0 1 Y N N 25.290 -24.105 23.561 -1.516 -0.652 -0.415 C16 BVO 22 BVO F18 F1 F 0 1 N N N 24.637 -25.181 24.033 -1.848 -1.840 -0.967 F18 BVO 23 BVO C19 C18 C 0 1 Y N N 23.522 -23.819 21.827 -3.865 -0.415 0.390 C19 BVO 24 BVO C23 C19 C 0 1 Y N N 22.300 -24.352 19.847 -5.413 -2.046 1.231 C23 BVO 25 BVO C25 C20 C 0 1 N N N 19.941 -24.831 22.834 -7.344 0.513 -0.769 C25 BVO 26 BVO O26 O3 O 0 1 N N N 18.829 -24.178 22.281 -7.528 0.008 -2.093 O26 BVO 27 BVO F27 F2 F 0 1 N N N 25.103 -21.570 21.009 -3.058 2.049 1.496 F27 BVO 28 BVO C29 C21 C 0 1 Y N N 34.450 -21.540 21.896 6.824 -2.116 -0.030 C29 BVO 29 BVO C30 C22 C 0 1 Y N N 33.657 -21.902 20.827 5.774 -3.006 0.094 C30 BVO 30 BVO C31 C23 C 0 1 Y N N 32.295 -22.135 21.034 4.467 -2.548 0.121 C31 BVO 31 BVO H131 H1 H 0 0 N N N 27.272 -21.054 22.322 -0.566 2.738 1.167 H131 BVO 32 BVO H171 H2 H 0 0 N N N 26.815 -24.348 25.056 0.520 -0.752 -1.055 H171 BVO 33 BVO H201 H3 H 0 0 N N N 22.434 -24.006 23.661 -4.725 1.165 -0.785 H201 BVO 34 BVO H221 H4 H 0 0 N N N 20.256 -24.948 20.124 -7.463 -1.743 0.706 H221 BVO 35 BVO H241 H5 H 0 0 N N N 24.349 -23.726 19.846 -3.309 -2.107 1.593 H241 BVO 36 BVO H281 H6 H 0 0 N N N 34.496 -21.147 23.989 7.409 -0.067 -0.231 H281 BVO 37 BVO H231 H7 H 0 0 N N N 22.255 -24.454 18.773 -5.613 -2.945 1.795 H231 BVO 38 BVO H251 H8 H 0 0 N N N 19.764 -25.917 22.836 -8.257 0.363 -0.193 H251 BVO 39 BVO H252 H9 H 0 0 N N N 20.094 -24.483 23.866 -7.115 1.578 -0.815 H252 BVO 40 BVO H261 H10 H 0 0 N N N 18.057 -24.373 22.799 -8.246 0.433 -2.580 H261 BVO 41 BVO H291 H11 H 0 0 N N N 35.504 -21.347 21.758 7.839 -2.485 -0.050 H291 BVO 42 BVO H301 H12 H 0 0 N N N 34.084 -22.004 19.840 5.973 -4.065 0.166 H301 BVO 43 BVO H311 H13 H 0 0 N N N 31.681 -22.409 20.189 3.650 -3.248 0.219 H311 BVO 44 # # 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 BVO C23 C24 DOUB Y N 1 BVO C23 C22 SING Y N 2 BVO C24 C19 SING Y N 3 BVO C22 C21 DOUB Y N 4 BVO C30 C31 DOUB Y N 5 BVO C30 C29 SING Y N 6 BVO F27 C14 SING N N 7 BVO C31 C1 SING Y N 8 BVO O8 C7 DOUB N N 9 BVO C19 C15 SING N N 10 BVO C19 C20 DOUB Y N 11 BVO C29 C28 DOUB Y N 12 BVO C21 C20 SING Y N 13 BVO C21 C25 SING N N 14 BVO C14 C15 DOUB Y N 15 BVO C14 C13 SING Y N 16 BVO O26 C25 SING N N 17 BVO C1 C7 SING N N 18 BVO C1 C2 DOUB Y N 19 BVO C15 C16 SING Y N 20 BVO C7 C6 SING N N 21 BVO C13 C12 DOUB Y N 22 BVO C28 C2 SING Y N 23 BVO C2 C3 SING N N 24 BVO C16 F18 SING N N 25 BVO C16 C17 DOUB Y N 26 BVO C12 C17 SING Y N 27 BVO C12 N9 SING N N 28 BVO C6 N9 SING Y N 29 BVO C6 C5 DOUB Y N 30 BVO N9 N10 SING Y N 31 BVO C3 C5 SING N N 32 BVO C3 O4 DOUB N N 33 BVO C5 N11 SING Y N 34 BVO N10 N11 DOUB Y N 35 BVO C13 H131 SING N N 36 BVO C17 H171 SING N N 37 BVO C20 H201 SING N N 38 BVO C22 H221 SING N N 39 BVO C24 H241 SING N N 40 BVO C28 H281 SING N N 41 BVO C23 H231 SING N N 42 BVO C25 H251 SING N N 43 BVO C25 H252 SING N N 44 BVO O26 H261 SING N N 45 BVO C29 H291 SING N N 46 BVO C30 H301 SING N N 47 BVO C31 H311 SING N N 48 # # 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 BVO InChI InChI 1.03 "InChI=1S/C23H13F2N3O3/c24-17-9-14(10-18(25)19(17)13-5-3-4-12(8-13)11-29)28-21-20(26-27-28)22(30)15-6-1-2-7-16(15)23(21)31/h1-10,29H,11H2" BVO InChIKey InChI 1.03 INHJBTZMBKOVDA-UHFFFAOYSA-N BVO SMILES_CANONICAL CACTVS 3.385 "OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34" BVO SMILES CACTVS 3.385 "OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34" BVO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O" BVO SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3c(n(nn3)c4cc(c(c(c4)F)c5cccc(c5)CO)F)C2=O" # _pdbx_chem_comp_identifier.comp_id BVO _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-[3-(hydroxymethyl)phenyl]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 BVO "Create component" 2019-03-14 PDBJ BVO "Initial release" 2020-03-18 RCSB ##