data_6VB # _chem_comp.id 6VB _chem_comp.name "Bromo-trisulfonatocalix[4]arene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 Br O13 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-04 _chem_comp.pdbx_modified_date 2017-07-07 _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 743.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VB _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 5LFT _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 6VB O2 O1 O 0 1 N N N 16.658 -5.730 19.071 5.453 -4.444 -0.735 O2 6VB 1 6VB O3 O2 O 0 1 N N N 14.561 -6.491 18.217 3.644 -4.215 -2.230 O3 6VB 2 6VB C7 C1 C 0 1 Y N N 21.504 -11.622 15.750 -1.789 -1.388 -0.863 C7 6VB 3 6VB C8 C2 C 0 1 N N N 21.540 -12.944 14.990 -1.628 -0.138 -1.686 C8 6VB 4 6VB C9 C3 C 0 1 Y N N 20.359 -12.842 14.015 -1.971 1.072 -0.856 C9 6VB 5 6VB C10 C4 C 0 1 Y N N 20.459 -12.019 12.898 -3.198 1.689 -1.010 C10 6VB 6 6VB C11 C5 C 0 1 Y N N 19.396 -11.877 12.002 -3.515 2.801 -0.253 C11 6VB 7 6VB C12 C6 C 0 1 Y N N 18.213 -12.580 12.231 -2.603 3.301 0.659 C12 6VB 8 6VB O13 O3 O 0 1 N N N 22.350 -7.423 14.292 -4.295 -5.508 0.130 O13 6VB 9 6VB C14 C7 C 0 1 N N N 16.785 -14.154 13.580 -0.386 3.236 1.818 C14 6VB 10 6VB C15 C8 C 0 1 Y N N 15.780 -13.183 14.187 1.015 2.858 1.410 C15 6VB 11 6VB C16 C9 C 0 1 Y N N 14.802 -12.592 13.389 1.692 3.618 0.477 C16 6VB 12 6VB C17 C10 C 0 1 Y N N 13.904 -11.697 13.957 2.976 3.268 0.098 C17 6VB 13 6VB C18 C11 C 0 1 Y N N 13.972 -11.388 15.306 3.585 2.159 0.659 C18 6VB 14 6VB C19 C12 C 0 1 Y N N 14.952 -11.964 16.108 2.914 1.399 1.597 C19 6VB 15 6VB C21 C13 C 0 1 Y N N 16.004 -10.446 17.837 3.132 -1.051 1.508 C21 6VB 16 6VB C22 C14 C 0 1 Y N N 15.599 -9.092 17.805 3.920 -1.605 0.517 C22 6VB 17 6VB O15 O4 O 0 1 N N N 24.393 -8.515 14.957 -5.223 -3.848 -1.491 O15 6VB 18 6VB S3 S1 S 0 1 N N N 23.078 -8.024 15.431 -4.616 -4.177 -0.250 S3 6VB 19 6VB O14 O5 O 0 1 N N N 23.240 -7.016 16.506 -5.531 -3.629 0.836 O14 6VB 20 6VB C5 C15 C 0 1 Y N N 22.212 -9.289 15.954 -3.112 -3.262 -0.174 C5 6VB 21 6VB C4 C16 C 0 1 Y N N 21.384 -9.178 17.077 -2.079 -3.699 0.632 C4 6VB 22 6VB C6 C17 C 0 1 Y N N 22.261 -10.527 15.296 -2.968 -2.108 -0.921 C6 6VB 23 6VB C27 C18 C 0 1 Y N N 20.684 -11.486 16.865 -0.751 -1.824 -0.052 C27 6VB 24 6VB O12 O6 O 0 1 N N N 19.954 -12.554 17.306 0.407 -1.115 0.009 O12 6VB 25 6VB C3 C19 C 0 1 Y N N 20.614 -10.259 17.520 -0.896 -2.983 0.695 C3 6VB 26 6VB C2 C20 C 0 1 N N N 19.724 -10.093 18.731 0.222 -3.466 1.580 C2 6VB 27 6VB C26 C21 C 0 1 Y N N 19.169 -13.540 14.229 -1.055 1.572 0.059 C26 6VB 28 6VB O8 O7 O 0 1 N N N 19.055 -14.347 15.322 0.153 0.969 0.211 O8 6VB 29 6VB C13 C22 C 0 1 Y N N 18.094 -13.414 13.340 -1.375 2.688 0.818 C13 6VB 30 6VB S2 S2 S 0 1 N N N 19.549 -10.912 10.722 -5.081 3.584 -0.451 S2 6VB 31 6VB O10 O8 O 0 1 N N N 20.722 -11.290 9.904 -5.337 4.281 0.761 O10 6VB 32 6VB O11 O9 O 0 1 N N N 19.739 -9.520 11.195 -4.922 4.643 -1.531 O11 6VB 33 6VB O9 O10 O 0 1 N N N 18.332 -10.983 9.889 -5.957 2.599 -0.980 O9 6VB 34 6VB C25 C23 C 0 1 Y N N 15.841 -12.864 15.534 1.624 1.746 1.974 C25 6VB 35 6VB O4 O11 O 0 1 N N N 16.799 -13.455 16.297 0.959 0.998 2.893 O4 6VB 36 6VB C20 C24 C 0 1 N N N 15.007 -11.583 17.572 3.582 0.201 2.215 C20 6VB 37 6VB C C25 C 0 1 Y N N 17.332 -10.750 18.140 1.927 -1.648 1.849 C 6VB 38 6VB O O12 O 0 1 N N N 17.722 -12.063 18.185 1.150 -1.105 2.822 O 6VB 39 6VB C23 C26 C 0 1 Y N N 16.500 -8.049 18.054 3.507 -2.751 -0.138 C23 6VB 40 6VB C24 C27 C 0 1 Y N N 17.835 -8.398 18.347 2.306 -3.346 0.200 C24 6VB 41 6VB C1 C28 C 0 1 Y N N 18.267 -9.739 18.385 1.518 -2.801 1.194 C1 6VB 42 6VB S S3 S 0 1 N N N 15.995 -6.485 17.991 4.513 -3.452 -1.404 S 6VB 43 6VB O1 O13 O 0 1 N N N 16.312 -5.937 16.663 5.328 -2.398 -1.899 O1 6VB 44 6VB BR1 BR1 BR 0 0 N N N 12.553 -10.883 12.926 3.897 4.305 -1.188 BR1 6VB 45 6VB H1 H1 H 0 1 N N N 21.409 -13.794 15.676 -0.596 -0.061 -2.028 H1 6VB 46 6VB H2 H2 H 0 1 N N N 22.489 -13.056 14.445 -2.293 -0.184 -2.548 H2 6VB 47 6VB H3 H3 H 0 1 N N N 21.377 -11.479 12.720 -3.911 1.301 -1.723 H3 6VB 48 6VB H4 H4 H 0 1 N N N 17.385 -12.477 11.545 -2.852 4.172 1.247 H4 6VB 49 6VB H5 H5 H 0 1 N N N 16.397 -14.540 12.626 -0.601 2.822 2.803 H5 6VB 50 6VB H6 H6 H 0 1 N N N 16.955 -14.992 14.272 -0.472 4.321 1.856 H6 6VB 51 6VB H7 H7 H 0 1 N N N 14.743 -12.828 12.337 1.219 4.487 0.044 H7 6VB 52 6VB H8 H8 H 0 1 N N N 13.262 -10.698 15.736 4.587 1.888 0.362 H8 6VB 53 6VB H9 H9 H 0 1 N N N 14.569 -8.856 17.583 4.860 -1.142 0.254 H9 6VB 54 6VB H10 H10 H 0 1 N N N 21.339 -8.241 17.611 -2.194 -4.601 1.214 H10 6VB 55 6VB H11 H11 H 0 1 N N N 22.891 -10.641 14.426 -3.777 -1.768 -1.551 H11 6VB 56 6VB H12 H12 H 0 1 N N N 19.450 -12.300 18.070 1.034 -1.323 -0.697 H12 6VB 57 6VB H13 H13 H 0 1 N N N 19.727 -11.037 19.296 -0.010 -3.227 2.618 H13 6VB 58 6VB H14 H14 H 0 1 N N N 20.137 -9.289 19.358 0.327 -4.545 1.472 H14 6VB 59 6VB H15 H15 H 0 1 N N N 19.864 -14.323 15.819 0.843 1.317 -0.371 H15 6VB 60 6VB H16 H16 H 0 1 N N N 16.725 -13.147 17.193 1.029 1.332 3.797 H16 6VB 61 6VB H17 H17 H 0 1 N N N 14.006 -11.258 17.892 4.664 0.301 2.123 H17 6VB 62 6VB H18 H18 H 0 1 N N N 15.311 -12.464 18.156 3.313 0.139 3.270 H18 6VB 63 6VB H19 H19 H 0 1 N N N 18.646 -12.112 18.402 1.287 -1.492 3.697 H19 6VB 64 6VB H20 H20 H 0 1 N N N 18.549 -7.613 18.549 1.984 -4.239 -0.315 H20 6VB 65 6VB H21 H21 H 0 1 N N N 16.004 -5.410 19.682 6.054 -4.890 -1.347 H21 6VB 66 6VB H22 H22 H 0 1 N N N 22.842 -6.197 16.235 -6.393 -4.067 0.881 H22 6VB 67 6VB H23 H23 H 0 1 N N N 20.566 -9.184 10.869 -5.732 5.137 -1.720 H23 6VB 68 # 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 6VB O9 S2 DOUB N N 1 6VB O10 S2 DOUB N N 2 6VB S2 O11 SING N N 3 6VB S2 C11 SING N N 4 6VB C11 C12 DOUB Y N 5 6VB C11 C10 SING Y N 6 6VB C12 C13 SING Y N 7 6VB C10 C9 DOUB Y N 8 6VB BR1 C17 SING N N 9 6VB C13 C14 SING N N 10 6VB C13 C26 DOUB Y N 11 6VB C16 C17 DOUB Y N 12 6VB C16 C15 SING Y N 13 6VB C14 C15 SING N N 14 6VB C17 C18 SING Y N 15 6VB C9 C26 SING Y N 16 6VB C9 C8 SING N N 17 6VB C15 C25 DOUB Y N 18 6VB C26 O8 SING N N 19 6VB O13 S3 DOUB N N 20 6VB O15 S3 DOUB N N 21 6VB C8 C7 SING N N 22 6VB C6 C7 DOUB Y N 23 6VB C6 C5 SING Y N 24 6VB C18 C19 DOUB Y N 25 6VB S3 C5 SING N N 26 6VB S3 O14 SING N N 27 6VB C25 C19 SING Y N 28 6VB C25 O4 SING N N 29 6VB C7 C27 SING Y N 30 6VB C5 C4 DOUB Y N 31 6VB C19 C20 SING N N 32 6VB O1 S DOUB N N 33 6VB C27 O12 SING N N 34 6VB C27 C3 DOUB Y N 35 6VB C4 C3 SING Y N 36 6VB C3 C2 SING N N 37 6VB C20 C21 SING N N 38 6VB C22 C21 DOUB Y N 39 6VB C22 C23 SING Y N 40 6VB C21 C SING Y N 41 6VB S C23 SING N N 42 6VB S O3 DOUB N N 43 6VB S O2 SING N N 44 6VB C23 C24 DOUB Y N 45 6VB C O SING N N 46 6VB C C1 DOUB Y N 47 6VB C24 C1 SING Y N 48 6VB C1 C2 SING N N 49 6VB C8 H1 SING N N 50 6VB C8 H2 SING N N 51 6VB C10 H3 SING N N 52 6VB C12 H4 SING N N 53 6VB C14 H5 SING N N 54 6VB C14 H6 SING N N 55 6VB C16 H7 SING N N 56 6VB C18 H8 SING N N 57 6VB C22 H9 SING N N 58 6VB C4 H10 SING N N 59 6VB C6 H11 SING N N 60 6VB O12 H12 SING N N 61 6VB C2 H13 SING N N 62 6VB C2 H14 SING N N 63 6VB O8 H15 SING N N 64 6VB O4 H16 SING N N 65 6VB C20 H17 SING N N 66 6VB C20 H18 SING N N 67 6VB O H19 SING N N 68 6VB C24 H20 SING N N 69 6VB O2 H21 SING N N 70 6VB O14 H22 SING N N 71 6VB O11 H23 SING N N 72 # 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 6VB InChI InChI 1.03 "InChI=1S/C28H23BrO13S3/c29-21-5-13-1-15-7-22(43(34,35)36)9-17(26(15)31)3-19-11-24(45(40,41)42)12-20(28(19)33)4-18-10-23(44(37,38)39)8-16(27(18)32)2-14(6-21)25(13)30/h5-12,30-33H,1-4H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)" 6VB InChIKey InChI 1.03 FQYOUPZRBADJMY-UHFFFAOYSA-N 6VB SMILES_CANONICAL CACTVS 3.385 "Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O" 6VB SMILES CACTVS 3.385 "Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(Br)c2)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O" 6VB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)Br)S(=O)(=O)O)O)S(=O)(=O)O" 6VB SMILES "OpenEye OEToolkits" 2.0.5 "c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)Br)S(=O)(=O)O)O)S(=O)(=O)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6VB "Create component" 2016-07-04 EBI 6VB "Modify name" 2016-07-08 EBI 6VB "Initial release" 2017-07-12 RCSB #