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 
# 
