data_6VJ # _chem_comp.id 6VJ _chem_comp.name "Phenyl-trisulfonatocalix[4]arene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H28 O13 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-05 _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 740.773 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VJ _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 5KPF _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 6VJ O5 O1 O 0 1 N N N -5.861 -0.805 -51.719 5.095 0.012 2.387 O5 6VJ 1 6VJ S1 S1 S 0 1 N N N -4.728 -0.323 -52.793 5.770 -0.204 1.040 S1 6VJ 2 6VJ O6 O2 O 0 1 N N N -5.318 -0.120 -54.085 6.495 0.985 0.760 O6 6VJ 3 6VJ O7 O3 O 0 1 N N N -4.147 0.901 -52.320 6.375 -1.489 1.096 O7 6VJ 4 6VJ C17 C1 C 0 1 Y N N -3.599 -1.456 -52.880 4.495 -0.307 -0.171 C17 6VJ 5 6VJ C18 C2 C 0 1 Y N N -2.434 -1.302 -52.147 4.055 0.840 -0.805 C18 6VJ 6 6VJ C19 C3 C 0 1 Y N N -1.446 -2.274 -52.192 3.058 0.761 -1.758 C19 6VJ 7 6VJ C25 C4 C 0 1 Y N N -1.625 -3.402 -52.973 2.490 -0.468 -2.067 C25 6VJ 8 6VJ O4 O4 O 0 1 N N N -0.653 -4.356 -53.013 1.499 -0.547 -2.993 O4 6VJ 9 6VJ C20 C5 C 0 1 N N N -0.169 -2.085 -51.398 2.590 2.003 -2.468 C20 6VJ 10 6VJ C21 C6 C 0 1 Y N N -0.308 -2.573 -49.966 1.350 2.539 -1.796 C21 6VJ 11 6VJ C22 C7 C 0 1 Y N N -0.466 -1.629 -48.968 1.463 3.300 -0.652 C22 6VJ 12 6VJ C23 C8 C 0 1 Y N N -0.573 -2.013 -47.640 0.314 3.791 -0.032 C23 6VJ 13 6VJ C28 C9 C 0 1 Y N N -0.735 -0.970 -46.594 0.429 4.613 1.197 C28 6VJ 14 6VJ C33 C10 C 0 1 Y N N -1.388 -1.253 -45.403 -0.717 5.105 1.820 C33 6VJ 15 6VJ C32 C11 C 0 1 Y N N -1.519 -0.260 -44.441 -0.604 5.869 2.963 C32 6VJ 16 6VJ C31 C12 C 0 1 Y N N -0.984 1.007 -44.663 0.644 6.148 3.492 C31 6VJ 17 6VJ C30 C13 C 0 1 Y N N -0.309 1.282 -45.850 1.785 5.662 2.878 C30 6VJ 18 6VJ C29 C14 C 0 1 Y N N -0.183 0.286 -46.813 1.683 4.892 1.738 C29 6VJ 19 6VJ C24 C15 C 0 1 Y N N -0.531 -3.362 -47.312 -0.943 3.510 -0.567 C24 6VJ 20 6VJ C1 C16 C 0 1 Y N N -0.375 -4.322 -48.303 -1.045 2.755 -1.719 C1 6VJ 21 6VJ C C17 C 0 1 Y N N -0.256 -3.926 -49.630 0.101 2.269 -2.333 C 6VJ 22 6VJ O O5 O 0 1 N N N -0.086 -4.867 -50.599 -0.003 1.525 -3.466 O 6VJ 23 6VJ C2 C18 C 0 1 N N N -0.311 -5.786 -47.886 -2.396 2.465 -2.313 C2 6VJ 24 6VJ C3 C19 C 0 1 Y N N -1.596 -6.557 -48.127 -2.997 1.239 -1.677 C3 6VJ 25 6VJ C27 C20 C 0 1 Y N N -1.854 -7.126 -49.368 -2.554 -0.022 -2.046 C27 6VJ 26 6VJ O12 O6 O 0 1 N N N -0.969 -6.978 -50.390 -1.569 -0.154 -2.973 O12 6VJ 27 6VJ C4 C21 C 0 1 Y N N -2.511 -6.719 -47.088 -3.996 1.372 -0.733 C4 6VJ 28 6VJ C16 C22 C 0 1 Y N N -3.781 -2.595 -53.651 3.943 -1.533 -0.486 C16 6VJ 29 6VJ C15 C23 C 0 1 Y N N -2.788 -3.563 -53.706 2.939 -1.615 -1.428 C15 6VJ 30 6VJ C14 C24 C 0 1 N N N -2.997 -4.824 -54.521 2.341 -2.952 -1.781 C14 6VJ 31 6VJ C13 C25 C 0 1 Y N N -3.808 -5.736 -53.609 1.010 -3.114 -1.094 C13 6VJ 32 6VJ C26 C26 C 0 1 Y N N -3.185 -6.631 -52.741 -0.155 -2.745 -1.749 C26 6VJ 33 6VJ O8 O7 O 0 1 N N N -1.826 -6.718 -52.694 -0.096 -2.227 -3.004 O8 6VJ 34 6VJ C12 C27 C 0 1 Y N N -5.200 -5.664 -53.631 0.948 -3.630 0.187 C12 6VJ 35 6VJ C11 C28 C 0 1 Y N N -5.968 -6.476 -52.804 -0.277 -3.781 0.812 C11 6VJ 36 6VJ S2 S2 S 0 1 N N N -7.568 -6.393 -52.856 -0.354 -4.440 2.444 S2 6VJ 37 6VJ O9 O8 O 0 1 N N N -8.229 -7.609 -52.014 -0.260 -3.266 3.409 O9 6VJ 38 6VJ O11 O9 O 0 1 N N N -8.040 -5.147 -52.317 -1.659 -4.982 2.597 O11 6VJ 39 6VJ O10 O10 O 0 1 N N N -7.957 -6.470 -54.242 0.831 -5.204 2.625 O10 6VJ 40 6VJ C10 C29 C 0 1 Y N N -5.336 -7.364 -51.949 -1.441 -3.416 0.160 C10 6VJ 41 6VJ C9 C30 C 0 1 Y N N -3.950 -7.445 -51.909 -1.383 -2.906 -1.122 C9 6VJ 42 6VJ C8 C31 C 0 1 N N N -3.296 -8.430 -50.960 -2.649 -2.543 -1.854 C8 6VJ 43 6VJ C7 C32 C 0 1 Y N N -3.029 -7.823 -49.589 -3.118 -1.150 -1.467 C7 6VJ 44 6VJ C6 C33 C 0 1 Y N N -3.941 -7.977 -48.544 -4.112 -0.994 -0.520 C6 6VJ 45 6VJ C5 C34 C 0 1 Y N N -3.688 -7.426 -47.296 -4.555 0.247 -0.157 C5 6VJ 46 6VJ S3 S3 S 0 1 N N N -4.726 -7.600 -46.074 -5.823 0.406 1.056 S3 6VJ 47 6VJ O15 O11 O 0 1 N N N -5.768 -6.633 -46.203 -6.440 1.666 0.828 O15 6VJ 48 6VJ O14 O12 O 0 1 N N N -5.263 -8.936 -46.108 -6.538 -0.822 1.052 O14 6VJ 49 6VJ O13 O13 O 0 1 N N N -3.925 -7.387 -44.681 -5.139 0.501 2.412 O13 6VJ 50 6VJ H1 H1 H 0 1 N N N -2.294 -0.421 -51.538 4.490 1.796 -0.556 H1 6VJ 51 6VJ H2 H2 H 0 1 N N N 0.072 -4.093 -52.459 1.814 -0.688 -3.896 H2 6VJ 52 6VJ H3 H3 H 0 1 N N N 0.639 -2.648 -51.887 3.375 2.758 -2.434 H3 6VJ 53 6VJ H4 H4 H 0 1 N N N 0.085 -1.015 -51.385 2.364 1.763 -3.507 H4 6VJ 54 6VJ H5 H5 H 0 1 N N N -0.507 -0.581 -49.226 2.437 3.517 -0.238 H5 6VJ 55 6VJ H6 H6 H 0 1 N N N -1.792 -2.239 -45.225 -1.691 4.889 1.407 H6 6VJ 56 6VJ H7 H7 H 0 1 N N N -2.038 -0.471 -43.517 -1.491 6.251 3.446 H7 6VJ 57 6VJ H8 H8 H 0 1 N N N -1.093 1.777 -43.914 0.728 6.746 4.387 H8 6VJ 58 6VJ H9 H9 H 0 1 N N N 0.113 2.261 -46.021 2.756 5.882 3.296 H9 6VJ 59 6VJ H10 H10 H 0 1 N N N 0.345 0.490 -47.733 2.574 4.509 1.262 H10 6VJ 60 6VJ H11 H11 H 0 1 N N N -0.620 -3.666 -46.280 -1.833 3.881 -0.082 H11 6VJ 61 6VJ H12 H12 H 0 1 N N N -0.073 -5.731 -50.204 -0.058 2.049 -4.277 H12 6VJ 62 6VJ H13 H13 H 0 1 N N N 0.495 -6.272 -48.455 -3.055 3.317 -2.146 H13 6VJ 63 6VJ H14 H14 H 0 1 N N N -0.079 -5.829 -46.812 -2.290 2.296 -3.385 H14 6VJ 64 6VJ H15 H15 H 0 1 N N N -0.217 -6.481 -50.089 -0.684 -0.247 -2.596 H15 6VJ 65 6VJ H16 H16 H 0 1 N N N -2.304 -6.293 -46.117 -4.341 2.354 -0.445 H16 6VJ 66 6VJ H17 H17 H 0 1 N N N -4.696 -2.728 -54.209 4.295 -2.427 0.007 H17 6VJ 67 6VJ H18 H18 H 0 1 N N N -3.553 -4.603 -55.444 2.200 -3.013 -2.861 H18 6VJ 68 6VJ H19 H19 H 0 1 N N N -2.032 -5.287 -54.776 3.014 -3.747 -1.459 H19 6VJ 69 6VJ H20 H20 H 0 1 N N N -1.572 -7.372 -52.054 -0.145 -2.891 -3.706 H20 6VJ 70 6VJ H21 H21 H 0 1 N N N -5.688 -4.969 -54.299 1.855 -3.915 0.699 H21 6VJ 71 6VJ H22 H22 H 0 1 N N N -5.927 -8.000 -51.307 -2.395 -3.531 0.653 H22 6VJ 72 6VJ H23 H23 H 0 1 N N N -3.960 -9.298 -50.839 -2.459 -2.547 -2.927 H23 6VJ 73 6VJ H24 H24 H 0 1 N N N -2.340 -8.757 -51.394 -3.421 -3.276 -1.624 H24 6VJ 74 6VJ H25 H25 H 0 1 N N N -4.853 -8.531 -48.708 -4.549 -1.862 -0.047 H25 6VJ 75 6VJ H26 H26 H 0 1 N N N -5.905 -0.181 -51.004 5.712 0.083 3.129 H26 6VJ 76 6VJ H27 H27 H 0 1 N N N -8.793 -7.256 -51.336 -0.293 -3.520 4.341 H27 6VJ 77 6VJ H28 H28 H 0 1 N N N -3.969 -8.183 -44.165 -5.751 0.592 3.156 H28 6VJ 78 # 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 6VJ C14 C15 SING N N 1 6VJ C14 C13 SING N N 2 6VJ O10 S2 DOUB N N 3 6VJ O6 S1 DOUB N N 4 6VJ C15 C16 DOUB Y N 5 6VJ C15 C25 SING Y N 6 6VJ C16 C17 SING Y N 7 6VJ C12 C13 DOUB Y N 8 6VJ C12 C11 SING Y N 9 6VJ C13 C26 SING Y N 10 6VJ O4 C25 SING N N 11 6VJ C25 C19 DOUB Y N 12 6VJ C17 S1 SING N N 13 6VJ C17 C18 DOUB Y N 14 6VJ S2 C11 SING N N 15 6VJ S2 O11 DOUB N N 16 6VJ S2 O9 SING N N 17 6VJ C11 C10 DOUB Y N 18 6VJ S1 O7 DOUB N N 19 6VJ S1 O5 SING N N 20 6VJ C26 O8 SING N N 21 6VJ C26 C9 DOUB Y N 22 6VJ C19 C18 SING Y N 23 6VJ C19 C20 SING N N 24 6VJ C10 C9 SING Y N 25 6VJ C9 C8 SING N N 26 6VJ C20 C21 SING N N 27 6VJ C8 C7 SING N N 28 6VJ O C SING N N 29 6VJ O12 C27 SING N N 30 6VJ C21 C DOUB Y N 31 6VJ C21 C22 SING Y N 32 6VJ C C1 SING Y N 33 6VJ C7 C27 DOUB Y N 34 6VJ C7 C6 SING Y N 35 6VJ C27 C3 SING Y N 36 6VJ C22 C23 DOUB Y N 37 6VJ C6 C5 DOUB Y N 38 6VJ C1 C2 SING N N 39 6VJ C1 C24 DOUB Y N 40 6VJ C3 C2 SING N N 41 6VJ C3 C4 DOUB Y N 42 6VJ C23 C24 SING Y N 43 6VJ C23 C28 SING N N 44 6VJ C5 C4 SING Y N 45 6VJ C5 S3 SING N N 46 6VJ C29 C28 DOUB Y N 47 6VJ C29 C30 SING Y N 48 6VJ C28 C33 SING Y N 49 6VJ O15 S3 DOUB N N 50 6VJ O14 S3 DOUB N N 51 6VJ S3 O13 SING N N 52 6VJ C30 C31 DOUB Y N 53 6VJ C33 C32 DOUB Y N 54 6VJ C31 C32 SING Y N 55 6VJ C18 H1 SING N N 56 6VJ O4 H2 SING N N 57 6VJ C20 H3 SING N N 58 6VJ C20 H4 SING N N 59 6VJ C22 H5 SING N N 60 6VJ C33 H6 SING N N 61 6VJ C32 H7 SING N N 62 6VJ C31 H8 SING N N 63 6VJ C30 H9 SING N N 64 6VJ C29 H10 SING N N 65 6VJ C24 H11 SING N N 66 6VJ O H12 SING N N 67 6VJ C2 H13 SING N N 68 6VJ C2 H14 SING N N 69 6VJ O12 H15 SING N N 70 6VJ C4 H16 SING N N 71 6VJ C16 H17 SING N N 72 6VJ C14 H18 SING N N 73 6VJ C14 H19 SING N N 74 6VJ O8 H20 SING N N 75 6VJ C12 H21 SING N N 76 6VJ C10 H22 SING N N 77 6VJ C8 H23 SING N N 78 6VJ C8 H24 SING N N 79 6VJ C6 H25 SING N N 80 6VJ O5 H26 SING N N 81 6VJ O9 H27 SING N N 82 6VJ O13 H28 SING N N 83 # 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 6VJ InChI InChI 1.03 "InChI=1S/C34H28O13S3/c35-31-20-6-19(18-4-2-1-3-5-18)7-21(31)9-23-13-29(49(42,43)44)15-25(33(23)37)11-27-17-30(50(45,46)47)16-26(34(27)38)10-24-14-28(48(39,40)41)12-22(8-20)32(24)36/h1-7,12-17,35-38H,8-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)" 6VJ InChIKey InChI 1.03 YFNBDSGSCMLGRM-UHFFFAOYSA-N 6VJ SMILES_CANONICAL CACTVS 3.385 "Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O" 6VJ SMILES CACTVS 3.385 "Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O" 6VJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2cc3c(c(c2)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O" 6VJ SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2cc3c(c(c2)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=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 6VJ "Create component" 2016-07-05 EBI 6VJ "Initial release" 2017-07-12 RCSB #