data_LVT # _chem_comp.id LVT _chem_comp.name "octa-anionic calix[4]arene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H32 O24 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-17 _chem_comp.pdbx_modified_date 2020-01-10 _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 976.885 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVT _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 6SUY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LVT C1 C1 C 0 1 N N N -42.772 16.349 -6.986 0.478 3.906 -0.477 C1 LVT 1 LVT C2 C2 C 0 1 Y N N -43.151 9.155 -4.707 3.412 -2.991 1.170 C2 LVT 2 LVT C3 C3 C 0 1 Y N N -43.555 9.710 -3.482 2.475 -3.644 0.393 C3 LVT 3 LVT C4 C4 C 0 1 Y N N -43.001 10.900 -2.993 1.194 -3.131 0.268 C4 LVT 4 LVT C5 C5 C 0 1 Y N N -42.036 11.570 -3.773 0.854 -1.959 0.925 C5 LVT 5 LVT C6 C6 C 0 1 Y N N -41.577 11.014 -4.989 1.795 -1.309 1.711 C6 LVT 6 LVT O1 O1 O 0 1 N N N -43.405 14.402 -1.770 0.178 -1.450 -2.062 O1 LVT 7 LVT C7 C7 C 0 1 Y N N -42.145 9.808 -5.441 3.071 -1.821 1.826 C7 LVT 8 LVT C10 C8 C 0 1 Y N N -43.016 14.317 -8.490 2.791 3.409 0.344 C10 LVT 9 LVT C11 C9 C 0 1 Y N N -42.793 12.970 -8.827 3.688 2.631 1.055 C11 LVT 10 LVT C12 C10 C 0 1 Y N N -41.978 12.188 -7.993 3.246 1.507 1.729 C12 LVT 11 LVT C13 C11 C 0 1 Y N N -41.409 12.705 -6.811 1.911 1.160 1.693 C13 LVT 12 LVT O3 O2 O 0 1 N N N -48.547 10.512 -2.719 -4.584 -4.081 1.377 O3 LVT 13 LVT C21 C12 C 0 1 N N N -38.691 15.568 -4.843 -2.469 1.308 1.934 C21 LVT 14 LVT C14 C13 C 0 1 Y N N -41.663 14.060 -6.474 1.010 1.935 0.978 C14 LVT 15 LVT O2 O3 O 0 1 N N N -49.054 12.349 -4.176 -5.735 -2.091 0.396 O2 LVT 16 LVT C16 C14 C 0 1 N N N -40.592 11.759 -5.904 1.421 -0.050 2.446 C16 LVT 17 LVT C17 C15 C 0 1 N N N -43.556 11.479 -1.689 0.190 -3.861 -0.583 C17 LVT 18 LVT C18 C16 C 0 1 N N N -42.323 15.673 0.095 1.838 -1.387 -3.791 C18 LVT 19 LVT C19 C17 C 0 1 N N N -43.298 14.610 -0.343 0.453 -1.841 -3.409 C19 LVT 20 LVT C20 C18 C 0 1 N N N -42.708 17.783 -3.735 0.375 2.070 -3.507 C20 LVT 21 LVT C15 C19 C 0 1 Y N N -42.443 14.885 -7.326 1.456 3.061 0.300 C15 LVT 22 LVT S2 S2 S 0 1 N N N -43.711 7.698 -5.171 5.040 -3.647 1.325 1 LVT 23 LVT C22 C20 C 0 1 N N N -41.303 18.028 -3.236 1.762 1.759 -4.007 C22 LVT 24 LVT C23 C21 C 0 1 N N N -39.721 15.223 -5.885 -1.074 1.848 2.119 C23 LVT 25 LVT C24 C22 C 0 1 N N N -40.151 12.175 -2.545 -1.316 -1.707 1.862 C24 LVT 26 LVT C25 C23 C 0 1 Y N N -44.738 12.403 -2.023 -1.050 -3.037 -0.783 C25 LVT 27 LVT C26 C24 C 0 1 Y N N -44.593 13.812 -2.139 -1.000 -1.867 -1.527 C26 LVT 28 LVT C27 C25 C 0 1 Y N N -45.702 14.626 -2.441 -2.157 -1.124 -1.723 C27 LVT 29 LVT C28 C26 C 0 1 Y N N -46.946 14.011 -2.671 -3.349 -1.549 -1.172 C28 LVT 30 LVT C29 C27 C 0 1 Y N N -47.107 12.622 -2.599 -3.396 -2.712 -0.427 C29 LVT 31 LVT C30 C28 C 0 1 Y N N -45.995 11.832 -2.272 -2.248 -3.453 -0.233 C30 LVT 32 LVT C31 C29 C 0 1 N N N -39.551 13.135 -1.556 -2.684 -1.204 1.480 C31 LVT 33 LVT C42 C30 C 0 1 N N N -45.593 16.144 -2.665 -2.107 0.142 -2.537 C42 LVT 34 LVT C43 C31 C 0 1 Y N N -45.449 16.347 -4.181 -2.052 1.337 -1.625 C43 LVT 35 LVT C44 C32 C 0 1 Y N N -44.195 16.334 -4.837 -0.862 2.039 -1.477 C44 LVT 36 LVT C45 C33 C 0 1 Y N N -44.112 16.417 -6.239 -0.814 3.144 -0.641 C45 LVT 37 LVT C46 C34 C 0 1 Y N N -45.299 16.456 -6.981 -1.945 3.547 0.039 C46 LVT 38 LVT C47 C35 C 0 1 Y N N -46.555 16.471 -6.361 -3.127 2.846 -0.105 C47 LVT 39 LVT C48 C36 C 0 1 Y N N -46.623 16.400 -4.960 -3.178 1.740 -0.935 C48 LVT 40 LVT O17 O4 O 0 1 N N N -40.967 14.636 -5.431 -0.305 1.593 0.942 O17 LVT 41 LVT O19 O5 O 0 1 N N N -41.842 16.453 -0.755 2.559 -0.883 -2.962 O19 LVT 42 LVT O20 O6 O 0 1 N N N -42.037 15.722 1.313 2.272 -1.543 -5.051 O20 LVT 43 LVT O21 O7 O 0 1 N N N -43.030 16.423 -4.116 0.251 1.643 -2.149 O21 LVT 44 LVT O22 O8 O 0 1 N N N -37.917 16.521 -5.083 -2.859 1.006 0.831 O22 LVT 45 LVT O23 O9 O 0 1 N N N -38.630 14.895 -3.795 -3.279 1.163 2.995 O23 LVT 46 LVT O24 O10 O 0 1 N N N -40.496 17.077 -3.161 2.573 1.258 -3.265 O24 LVT 47 LVT O25 O11 O 0 1 N N N -44.288 13.278 -10.880 5.634 3.863 -0.054 O25 LVT 48 LVT O26 O12 O 0 1 N N N -44.100 11.081 -9.926 5.588 3.991 2.299 O26 LVT 49 LVT O27 O13 O 0 1 N N N -42.249 12.034 -11.090 6.108 1.879 1.391 O27 LVT 50 LVT O28 O14 O 0 1 N N N -41.005 19.199 -2.899 2.096 2.039 -5.277 O28 LVT 51 LVT O30 O15 O 0 1 N N N -48.679 15.385 -7.268 -4.115 4.101 1.892 O30 LVT 52 LVT O31 O16 O 0 1 N N N -48.704 17.700 -6.586 -5.308 4.347 -0.126 O31 LVT 53 LVT O32 O17 O 0 1 N N N -47.525 17.036 -8.604 -5.403 2.215 0.875 O32 LVT 54 LVT O33 O18 O 0 1 N N N -40.100 14.241 -1.378 -2.860 -0.694 0.399 O33 LVT 55 LVT O34 O19 O 0 1 N N N -38.501 12.783 -0.969 -3.707 -1.321 2.342 O34 LVT 56 LVT O35 O20 O 0 1 N N N -44.589 7.174 -4.099 5.878 -3.043 0.207 O35 LVT 57 LVT O36 O21 O 0 1 N N N -44.427 7.818 -6.446 5.565 -3.134 2.542 O36 LVT 58 LVT O37 O22 O 0 1 N N N -42.538 6.814 -5.271 4.941 -5.037 1.046 O37 LVT 59 LVT O4 O23 O 0 1 N N N -49.504 12.500 -1.808 -5.597 -4.146 -0.751 O4 LVT 60 LVT O5 O24 O 0 1 N N N -41.356 12.630 -3.214 -0.398 -1.447 0.798 O5 LVT 61 LVT S1 S1 S 0 1 N N N -48.584 11.988 -2.843 -4.920 -3.249 0.275 S1 LVT 62 LVT S24 S3 S 0 1 N N N -43.383 12.337 -10.208 5.393 3.072 1.102 S24 LVT 63 LVT S29 S4 S 0 1 N N N -47.903 16.638 -7.234 -4.569 3.361 0.767 S29 LVT 64 LVT H1 H1 H 0 1 N N N -41.977 16.764 -6.350 0.287 4.833 0.064 H1 LVT 65 LVT H2 H2 H 0 1 N N N -42.841 16.934 -7.915 0.892 4.136 -1.458 H2 LVT 66 LVT H3 H3 H 0 1 N N N -44.313 9.206 -2.901 2.741 -4.557 -0.118 H3 LVT 67 LVT H4 H4 H 0 1 N N N -41.802 9.376 -6.369 3.805 -1.309 2.431 H4 LVT 68 LVT H5 H5 H 0 1 N N N -43.635 14.929 -9.130 3.136 4.290 -0.176 H5 LVT 69 LVT H6 H6 H 0 1 N N N -41.781 11.161 -8.265 3.947 0.901 2.283 H6 LVT 70 LVT H7 H7 H 0 1 N N N -40.036 11.038 -6.521 0.337 0.002 2.545 H7 LVT 71 LVT H8 H8 H 0 1 N N N -39.885 12.343 -5.296 1.872 -0.064 3.438 H8 LVT 72 LVT H9 H9 H 0 1 N N N -43.898 10.662 -1.037 0.635 -4.080 -1.553 H9 LVT 73 LVT H10 H10 H 0 1 N N N -42.771 12.053 -1.175 -0.079 -4.797 -0.094 H10 LVT 74 LVT H11 H11 H 0 1 N N N -44.293 14.890 0.033 0.389 -2.925 -3.493 H11 LVT 75 LVT H12 H12 H 0 1 N N N -42.988 13.659 0.114 -0.277 -1.381 -4.077 H12 LVT 76 LVT H13 H13 H 0 1 N N N -42.867 18.423 -4.615 0.198 3.144 -3.568 H13 LVT 77 LVT H14 H14 H 0 1 N N N -43.403 18.080 -2.936 -0.359 1.546 -4.121 H14 LVT 78 LVT H15 H15 H 0 1 N N N -39.257 14.510 -6.583 -1.121 2.922 2.297 H15 LVT 79 LVT H16 H16 H 0 1 N N N -39.971 16.151 -6.420 -0.605 1.358 2.972 H16 LVT 80 LVT H17 H17 H 0 1 N N N -40.393 11.245 -2.009 -0.980 -1.197 2.765 H17 LVT 81 LVT H18 H18 H 0 1 N N N -39.394 11.968 -3.316 -1.363 -2.781 2.047 H18 LVT 82 LVT H19 H19 H 0 1 N N N -47.800 14.627 -2.910 -4.248 -0.970 -1.322 H19 LVT 83 LVT H20 H20 H 0 1 N N N -46.109 10.760 -2.211 -2.285 -4.360 0.351 H20 LVT 84 LVT H21 H21 H 0 1 N N N -44.712 16.544 -2.142 -1.222 0.130 -3.172 H21 LVT 85 LVT H22 H22 H 0 1 N N N -46.498 16.649 -2.297 -2.998 0.205 -3.162 H22 LVT 86 LVT H23 H23 H 0 1 N N N -45.245 16.475 -8.059 -1.906 4.411 0.686 H23 LVT 87 LVT H24 H24 H 0 1 N N N -47.587 16.386 -4.473 -4.101 1.191 -1.043 H24 LVT 88 LVT H25 H25 H 0 1 N N N -41.418 16.426 1.465 3.168 -1.237 -5.249 H25 LVT 89 LVT H26 H26 H 0 1 N N N -37.927 15.224 -3.247 -4.164 0.813 2.827 H26 LVT 90 LVT H27 H27 H 0 1 N N N -40.105 19.222 -2.595 2.998 1.822 -5.551 H27 LVT 91 LVT H28 H28 H 0 1 N N N -38.212 13.479 -0.391 -4.565 -0.983 2.052 H28 LVT 92 LVT H29 H29 H 0 1 N N N -43.670 10.363 -10.375 6.498 4.295 2.418 H29 LVT 93 LVT H30 H30 H 0 1 N N N -49.548 17.348 -6.330 -6.123 4.695 0.262 H30 LVT 94 LVT H31 H31 H 0 1 N N N -44.199 6.394 -3.723 6.798 -3.339 0.201 H31 LVT 95 LVT H32 H32 H 0 1 N N N -49.855 11.773 -1.308 -6.451 -4.498 -0.463 H32 LVT 96 # # 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 LVT O27 S24 DOUB N N 1 LVT O25 S24 DOUB N N 2 LVT S24 O26 SING N N 3 LVT S24 C11 SING N N 4 LVT C11 C10 DOUB Y N 5 LVT C11 C12 SING Y N 6 LVT O32 S29 DOUB N N 7 LVT C10 C15 SING Y N 8 LVT C12 C13 DOUB Y N 9 LVT C15 C1 SING N N 10 LVT C15 C14 DOUB Y N 11 LVT O30 S29 DOUB N N 12 LVT S29 O31 SING N N 13 LVT S29 C47 SING N N 14 LVT C1 C45 SING N N 15 LVT C46 C47 DOUB Y N 16 LVT C46 C45 SING Y N 17 LVT C13 C14 SING Y N 18 LVT C13 C16 SING N N 19 LVT C14 O17 SING N N 20 LVT O36 S2 DOUB N N 21 LVT C47 C48 SING Y N 22 LVT C45 C44 DOUB Y N 23 LVT C16 C6 SING N N 24 LVT C23 O17 SING N N 25 LVT C23 C21 SING N N 26 LVT C7 C6 DOUB Y N 27 LVT C7 C2 SING Y N 28 LVT O37 S2 DOUB N N 29 LVT S2 C2 SING N N 30 LVT S2 O35 SING N N 31 LVT O22 C21 DOUB N N 32 LVT C6 C5 SING Y N 33 LVT C48 C43 DOUB Y N 34 LVT C21 O23 SING N N 35 LVT C44 C43 SING Y N 36 LVT C44 O21 SING N N 37 LVT C2 C3 DOUB Y N 38 LVT C43 C42 SING N N 39 LVT O2 S1 DOUB N N 40 LVT O21 C20 SING N N 41 LVT C5 O5 SING N N 42 LVT C5 C4 DOUB Y N 43 LVT C20 C22 SING N N 44 LVT C3 C4 SING Y N 45 LVT C22 O24 DOUB N N 46 LVT C22 O28 SING N N 47 LVT O5 C24 SING N N 48 LVT C4 C17 SING N N 49 LVT S1 O3 DOUB N N 50 LVT S1 C29 SING N N 51 LVT S1 O4 SING N N 52 LVT C28 C29 DOUB Y N 53 LVT C28 C27 SING Y N 54 LVT C42 C27 SING N N 55 LVT C29 C30 SING Y N 56 LVT C24 C31 SING N N 57 LVT C27 C26 DOUB Y N 58 LVT C30 C25 DOUB Y N 59 LVT C26 C25 SING Y N 60 LVT C26 O1 SING N N 61 LVT C25 C17 SING N N 62 LVT O1 C19 SING N N 63 LVT C31 O33 DOUB N N 64 LVT C31 O34 SING N N 65 LVT O19 C18 DOUB N N 66 LVT C19 C18 SING N N 67 LVT C18 O20 SING N N 68 LVT C1 H1 SING N N 69 LVT C1 H2 SING N N 70 LVT C3 H3 SING N N 71 LVT C7 H4 SING N N 72 LVT C10 H5 SING N N 73 LVT C12 H6 SING N N 74 LVT C16 H7 SING N N 75 LVT C16 H8 SING N N 76 LVT C17 H9 SING N N 77 LVT C17 H10 SING N N 78 LVT C19 H11 SING N N 79 LVT C19 H12 SING N N 80 LVT C20 H13 SING N N 81 LVT C20 H14 SING N N 82 LVT C23 H15 SING N N 83 LVT C23 H16 SING N N 84 LVT C24 H17 SING N N 85 LVT C24 H18 SING N N 86 LVT C28 H19 SING N N 87 LVT C30 H20 SING N N 88 LVT C42 H21 SING N N 89 LVT C42 H22 SING N N 90 LVT C46 H23 SING N N 91 LVT C48 H24 SING N N 92 LVT O20 H25 SING N N 93 LVT O23 H26 SING N N 94 LVT O28 H27 SING N N 95 LVT O34 H28 SING N N 96 LVT O26 H29 SING N N 97 LVT O31 H30 SING N N 98 LVT O35 H31 SING N N 99 LVT O4 H32 SING N N 100 # # 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 LVT InChI InChI 1.03 "InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)" LVT InChIKey InChI 1.03 JUMSFKUQLZLREY-UHFFFAOYSA-N LVT SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O" LVT SMILES CACTVS 3.385 "OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O" LVT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O" LVT SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=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 LVT "Create component" 2019-09-17 PDBE LVT "Modify atom id" 2020-01-06 PDBE LVT "Initial release" 2020-01-15 RCSB ##