data_BVE # _chem_comp.id BVE _chem_comp.name "4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H27 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-10-16 _chem_comp.pdbx_modified_date 2017-12-08 _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 491.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVE _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 6EQU _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 BVE C12 C1 C 0 1 Y N N -1.140 8.157 13.208 0.049 -2.552 0.157 C12 BVE 1 BVE C13 C2 C 0 1 Y N N -3.485 3.404 11.172 1.168 2.368 0.341 C13 BVE 2 BVE C18 C3 C 0 1 Y N N -4.671 3.199 10.475 -0.155 2.356 -0.097 C18 BVE 3 BVE C22 C4 C 0 1 Y N N -1.662 4.399 9.837 3.373 1.259 0.051 C22 BVE 4 BVE C17 C5 C 0 1 Y N N -5.470 2.100 10.743 -0.925 3.496 0.012 C17 BVE 5 BVE C16 C6 C 0 1 Y N N -5.098 1.191 11.710 -0.386 4.649 0.553 C16 BVE 6 BVE C15 C7 C 0 1 Y N N -3.927 1.380 12.413 0.927 4.666 0.989 C15 BVE 7 BVE C14 C8 C 0 1 Y N N -3.126 2.479 12.147 1.706 3.532 0.886 C14 BVE 8 BVE C21 C9 C 0 1 Y N N -0.797 5.445 9.525 4.146 0.100 -0.043 C21 BVE 9 BVE C28 C10 C 0 1 Y N N -3.104 3.503 15.158 -2.945 -1.339 -0.453 C28 BVE 10 BVE C29 C11 C 0 1 Y N N -3.682 2.428 15.806 -4.315 -1.260 -0.289 C29 BVE 11 BVE C24 C12 C 0 1 Y N N -5.054 2.403 15.997 -4.950 -0.034 -0.356 C24 BVE 12 BVE S1 S1 S 0 1 N N N -5.791 1.022 16.819 -6.696 0.067 -0.148 S1 BVE 13 BVE O2 O1 O 0 1 N N N -5.325 1.056 18.177 -7.109 1.264 -0.793 O2 BVE 14 BVE O1 O2 O 0 1 N N N -7.207 1.081 16.591 -7.215 -1.214 -0.480 O1 BVE 15 BVE N2 N1 N 0 1 N N N -5.241 -0.324 16.149 -6.985 0.283 1.468 N2 BVE 16 BVE C25 C13 C 0 1 Y N N -5.841 3.450 15.545 -4.214 1.113 -0.588 C25 BVE 17 BVE C26 C14 C 0 1 Y N N -5.242 4.518 14.895 -2.844 1.034 -0.753 C26 BVE 18 BVE C27 C15 C 0 1 Y N N -3.869 4.559 14.689 -2.208 -0.191 -0.679 C27 BVE 19 BVE C30 C16 C 0 1 N N N -3.222 5.717 13.965 -0.715 -0.277 -0.858 C30 BVE 20 BVE C31 C17 C 0 1 N N N -3.750 5.896 12.555 -0.029 -0.127 0.501 C31 BVE 21 BVE N1 N2 N 1 1 Y N N -2.685 5.719 11.546 1.422 -0.049 0.310 N1 BVE 22 BVE C23 C18 C 0 1 Y N N -2.600 4.539 10.846 1.998 1.143 0.233 C23 BVE 23 BVE C1 C19 C 0 1 Y N N 0.198 5.302 8.431 5.615 0.179 -0.236 C1 BVE 24 BVE C6 C20 C 0 1 Y N N 1.550 5.553 8.653 6.373 -0.986 -0.329 C6 BVE 25 BVE C5 C21 C 0 1 Y N N 2.476 5.424 7.630 7.739 -0.906 -0.509 C5 BVE 26 BVE C4 C22 C 0 1 Y N N 2.068 5.043 6.370 8.356 0.329 -0.597 C4 BVE 27 BVE C3 C23 C 0 1 Y N N 0.735 4.790 6.130 7.609 1.489 -0.505 C3 BVE 28 BVE C2 C24 C 0 1 Y N N -0.192 4.919 7.151 6.242 1.421 -0.331 C2 BVE 29 BVE C20 C25 C 0 1 Y N N -0.893 6.628 10.253 3.503 -1.137 0.048 C20 BVE 30 BVE C19 C26 C 0 1 Y N N -1.834 6.760 11.262 2.124 -1.171 0.229 C19 BVE 31 BVE C7 C27 C 0 1 Y N N -1.887 8.011 12.043 1.430 -2.478 0.329 C7 BVE 32 BVE C11 C28 C 0 1 Y N N -1.154 9.347 13.918 -0.592 -3.770 0.251 C11 BVE 33 BVE C10 C29 C 0 1 Y N N -1.915 10.408 13.476 0.135 -4.918 0.510 C10 BVE 34 BVE C9 C30 C 0 1 Y N N -2.663 10.281 12.325 1.507 -4.852 0.675 C9 BVE 35 BVE C8 C31 C 0 1 Y N N -2.651 9.092 11.613 2.156 -3.637 0.593 C8 BVE 36 BVE H1 H1 H 0 1 N N N -0.541 7.332 13.564 -0.520 -1.656 -0.044 H1 BVE 37 BVE H2 H2 H 0 1 N N N -4.972 3.905 9.716 -0.577 1.457 -0.520 H2 BVE 38 BVE H3 H3 H 0 1 N N N -1.601 3.471 9.288 3.837 2.232 -0.010 H3 BVE 39 BVE H4 H4 H 0 1 N N N -6.388 1.955 10.192 -1.950 3.489 -0.327 H4 BVE 40 BVE H5 H5 H 0 1 N N N -5.722 0.334 11.916 -0.992 5.540 0.636 H5 BVE 41 BVE H6 H6 H 0 1 N N N -3.634 0.670 13.172 1.343 5.569 1.411 H6 BVE 42 BVE H7 H7 H 0 1 N N N -2.211 2.619 12.704 2.731 3.546 1.226 H7 BVE 43 BVE H8 H8 H 0 1 N N N -2.034 3.521 15.014 -2.449 -2.297 -0.400 H8 BVE 44 BVE H9 H9 H 0 1 N N N -3.069 1.613 16.161 -4.890 -2.156 -0.107 H9 BVE 45 BVE H10 H10 H 0 1 N N N -5.650 -1.115 16.604 -7.768 0.777 1.759 H10 BVE 46 BVE H11 H11 H 0 1 N N N -5.483 -0.336 15.179 -6.372 -0.084 2.124 H11 BVE 47 BVE H12 H12 H 0 1 N N N -6.910 3.434 15.697 -4.710 2.072 -0.641 H12 BVE 48 BVE H13 H13 H 0 1 N N N -5.855 5.334 14.542 -2.269 1.931 -0.934 H13 BVE 49 BVE H14 H14 H 0 1 N N N -2.138 5.538 13.914 -0.456 -1.243 -1.291 H14 BVE 50 BVE H15 H15 H 0 1 N N N -3.416 6.639 14.533 -0.382 0.520 -1.523 H15 BVE 51 BVE H16 H16 H 0 1 N N N -4.169 6.908 12.457 -0.381 0.782 0.988 H16 BVE 52 BVE H17 H17 H 0 1 N N N -4.540 5.153 12.373 -0.266 -0.989 1.125 H17 BVE 53 BVE H18 H18 H 0 1 N N N 1.881 5.852 9.636 5.892 -1.951 -0.260 H18 BVE 54 BVE H19 H19 H 0 1 N N N 3.520 5.623 7.821 8.327 -1.809 -0.580 H19 BVE 55 BVE H20 H20 H 0 1 N N N 2.791 4.943 5.574 9.426 0.387 -0.738 H20 BVE 56 BVE H21 H21 H 0 1 N N N 0.412 4.491 5.144 8.096 2.451 -0.574 H21 BVE 57 BVE H22 H22 H 0 1 N N N -1.234 4.719 6.951 5.660 2.327 -0.259 H22 BVE 58 BVE H23 H23 H 0 1 N N N -0.229 7.450 10.030 4.069 -2.054 -0.021 H23 BVE 59 BVE H24 H24 H 0 1 N N N -0.567 9.443 14.820 -1.663 -3.828 0.123 H24 BVE 60 BVE H25 H25 H 0 1 N N N -1.925 11.335 14.029 -0.370 -5.870 0.582 H25 BVE 61 BVE H26 H26 H 0 1 N N N -3.260 11.111 11.977 2.069 -5.752 0.877 H26 BVE 62 BVE H27 H27 H 0 1 N N N -3.242 9.003 10.713 3.227 -3.586 0.726 H27 BVE 63 # 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 BVE C3 C4 DOUB Y N 1 BVE C3 C2 SING Y N 2 BVE C4 C5 SING Y N 3 BVE C2 C1 DOUB Y N 4 BVE C5 C6 DOUB Y N 5 BVE C1 C6 SING Y N 6 BVE C1 C21 SING N N 7 BVE C21 C22 DOUB Y N 8 BVE C21 C20 SING Y N 9 BVE C22 C23 SING Y N 10 BVE C20 C19 DOUB Y N 11 BVE C18 C17 DOUB Y N 12 BVE C18 C13 SING Y N 13 BVE C17 C16 SING Y N 14 BVE C23 C13 SING N N 15 BVE C23 N1 DOUB Y N 16 BVE C13 C14 DOUB Y N 17 BVE C19 N1 SING Y N 18 BVE C19 C7 SING N N 19 BVE N1 C31 SING N N 20 BVE C8 C7 DOUB Y N 21 BVE C8 C9 SING Y N 22 BVE C16 C15 DOUB Y N 23 BVE C7 C12 SING Y N 24 BVE C14 C15 SING Y N 25 BVE C9 C10 DOUB Y N 26 BVE C31 C30 SING N N 27 BVE C12 C11 DOUB Y N 28 BVE C10 C11 SING Y N 29 BVE C30 C27 SING N N 30 BVE C27 C26 DOUB Y N 31 BVE C27 C28 SING Y N 32 BVE C26 C25 SING Y N 33 BVE C28 C29 DOUB Y N 34 BVE C25 C24 DOUB Y N 35 BVE C29 C24 SING Y N 36 BVE C24 S1 SING N N 37 BVE N2 S1 SING N N 38 BVE O1 S1 DOUB N N 39 BVE S1 O2 DOUB N N 40 BVE C12 H1 SING N N 41 BVE C18 H2 SING N N 42 BVE C22 H3 SING N N 43 BVE C17 H4 SING N N 44 BVE C16 H5 SING N N 45 BVE C15 H6 SING N N 46 BVE C14 H7 SING N N 47 BVE C28 H8 SING N N 48 BVE C29 H9 SING N N 49 BVE N2 H10 SING N N 50 BVE N2 H11 SING N N 51 BVE C25 H12 SING N N 52 BVE C26 H13 SING N N 53 BVE C30 H14 SING N N 54 BVE C30 H15 SING N N 55 BVE C31 H16 SING N N 56 BVE C31 H17 SING N N 57 BVE C6 H18 SING N N 58 BVE C5 H19 SING N N 59 BVE C4 H20 SING N N 60 BVE C3 H21 SING N N 61 BVE C2 H22 SING N N 62 BVE C20 H23 SING N N 63 BVE C11 H24 SING N N 64 BVE C10 H25 SING N N 65 BVE C9 H26 SING N N 66 BVE C8 H27 SING N N 67 # 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 BVE InChI InChI 1.03 "InChI=1S/C31H27N2O2S/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27/h1-19,22-23H,20-21H2,(H2,32,34,35)/q+1" BVE InChIKey InChI 1.03 PORBWRYRABBHDX-UHFFFAOYSA-N BVE SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1" BVE SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1" BVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5" BVE SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5" # 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 BVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BVE "Create component" 2017-10-16 EBI BVE "Initial release" 2017-12-13 RCSB #