data_8VT # _chem_comp.id 8VT _chem_comp.name "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 N2 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 636.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8VT _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 5NFB _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 8VT O35 O1 O 0 1 N N N 27.053 -12.693 -2.249 -4.682 -3.944 -0.803 O35 8VT 1 8VT C33 C1 C 0 1 N N N 27.558 -11.594 -1.970 -5.100 -3.371 0.181 C33 8VT 2 8VT C34 C2 C 0 1 N N N 28.957 -11.220 -2.370 -6.379 -3.828 0.833 C34 8VT 3 8VT N1 N1 N 0 1 N N N 26.814 -10.567 -1.334 -4.417 -2.329 0.694 N1 8VT 4 8VT C1, C3 C 0 1 N N R 25.379 -10.819 -1.164 -3.170 -1.888 0.064 C1, 8VT 5 8VT C2, C4 C 0 1 N N R 24.928 -9.991 0.080 -3.053 -0.366 0.175 C2, 8VT 6 8VT N2 N2 N 0 1 N N N 25.429 -10.701 1.296 -4.157 0.265 -0.553 N2 8VT 7 8VT C36 C5 C 0 1 N N N 26.556 -10.238 1.889 -5.348 0.443 0.052 C36 8VT 8 8VT C38 C6 C 0 1 Y N N 26.872 -10.846 3.202 -6.463 1.079 -0.682 C38 8VT 9 8VT C39 C7 C 0 1 Y N N 26.391 -12.111 3.686 -6.284 1.496 -2.002 C39 8VT 10 8VT C40 C8 C 0 1 Y N N 26.753 -12.514 4.997 -7.327 2.089 -2.684 C40 8VT 11 8VT C41 C9 C 0 1 Y N N 27.518 -11.619 5.783 -8.549 2.273 -2.064 C41 8VT 12 8VT C42 C10 C 0 1 Y N N 27.974 -10.376 5.252 -8.736 1.861 -0.751 C42 8VT 13 8VT O44 O2 O 0 1 N N N 28.745 -9.430 5.897 -9.939 2.045 -0.147 O44 8VT 14 8VT C45 C11 C 0 1 N N N 29.305 -8.230 5.252 -10.966 2.666 -0.922 C45 8VT 15 8VT C43 C12 C 0 1 Y N N 27.608 -9.994 3.971 -7.698 1.259 -0.059 C43 8VT 16 8VT O37 O3 O 0 1 N N N 27.218 -9.303 1.471 -5.506 0.080 1.202 O37 8VT 17 8VT O5, O4 O 0 1 N N N 24.695 -10.222 -2.270 -2.060 -2.499 0.726 O5, 8VT 18 8VT C5, C13 C 0 1 N N R 23.300 -10.404 -2.249 -0.789 -2.155 0.171 C5, 8VT 19 8VT C6, C14 C 0 1 N N N 22.728 -9.884 -3.598 0.316 -2.886 0.936 C6, 8VT 20 8VT O6, O5 O 0 1 N N N 22.989 -8.453 -3.812 0.177 -4.295 0.744 O6, 8VT 21 8VT C4, C15 C 0 1 N N S 22.750 -9.558 -1.050 -0.576 -0.644 0.285 C4, 8VT 22 8VT C3, C16 C 0 1 N N R 23.440 -10.017 0.229 -1.719 0.081 -0.432 C3, 8VT 23 8VT O3, O6 O 0 1 N N N 22.943 -9.235 1.377 -1.568 1.492 -0.268 O3, 8VT 24 8VT O1 O7 O 0 1 N N N 21.380 -9.793 -0.953 0.669 -0.290 -0.321 O1 8VT 25 8VT C1 C17 C 0 1 N N S 20.553 -8.713 -1.424 1.739 -0.112 0.610 C1 8VT 26 8VT C2 C18 C 0 1 N N R 19.153 -9.180 -1.321 3.057 0.047 -0.152 C2 8VT 27 8VT O2 O8 O 0 1 N N N 18.937 -10.217 -2.363 3.327 -1.145 -0.893 O2 8VT 28 8VT C3 C19 C 0 1 N N S 18.164 -8.089 -1.623 4.189 0.296 0.849 C3 8VT 29 8VT C4 C20 C 0 1 N N S 18.512 -6.862 -0.789 3.851 1.531 1.689 C4 8VT 30 8VT O4 O9 O 0 1 N N N 18.070 -7.141 0.569 3.774 2.679 0.841 O4 8VT 31 8VT C5 C21 C 0 1 N N R 19.970 -6.502 -0.920 2.502 1.315 2.380 C5 8VT 32 8VT C6 C22 C 0 1 N N N 20.310 -5.328 -0.050 2.128 2.569 3.173 C6 8VT 33 8VT O6 O10 O 0 1 N N N 21.684 -5.061 -0.084 0.928 2.326 3.910 O6 8VT 34 8VT O5 O11 O 0 1 N N N 20.705 -7.665 -0.489 1.499 1.058 1.394 O5 8VT 35 8VT O3 O12 O 0 1 N N N 16.892 -8.589 -1.421 5.411 0.518 0.142 O3 8VT 36 8VT C24 C23 C 0 1 N N N 15.906 -7.871 -2.176 6.161 -0.671 -0.112 C24 8VT 37 8VT C25 C24 C 0 1 Y N N 14.532 -8.483 -2.139 7.423 -0.321 -0.857 C25 8VT 38 8VT C26 C25 C 0 1 Y N N 13.475 -7.845 -2.767 7.424 -0.295 -2.240 C26 8VT 39 8VT C27 C26 C 0 1 Y N N 12.256 -8.488 -2.668 8.580 0.026 -2.927 C27 8VT 40 8VT C28 C27 C 0 1 Y N N 12.059 -9.727 -2.028 9.737 0.322 -2.233 C28 8VT 41 8VT C29 C28 C 0 1 Y N N 13.084 -10.371 -1.438 9.739 0.297 -0.846 C29 8VT 42 8VT C30 C29 C 0 1 Y N N 14.328 -9.725 -1.549 8.576 -0.020 -0.159 C30 8VT 43 8VT O31 O13 O 0 1 N N N 12.910 -11.629 -0.774 10.876 0.588 -0.162 O31 8VT 44 8VT C32 C30 C 0 1 N N N 13.963 -12.435 -0.126 12.034 0.911 -0.935 C32 8VT 45 8VT H1 H1 H 0 1 N N N 29.416 -12.054 -2.921 -6.153 -4.579 1.590 H1 8VT 46 8VT H2 H2 H 0 1 N N N 28.928 -10.327 -3.012 -6.873 -2.977 1.301 H2 8VT 47 8VT H3 H3 H 0 1 N N N 29.551 -11.005 -1.469 -7.037 -4.260 0.078 H3 8VT 48 8VT H4 H4 H 0 1 N N N 27.243 -9.720 -1.020 -4.752 -1.870 1.481 H4 8VT 49 8VT H5 H5 H 0 1 N N N 25.149 -11.887 -1.036 -3.172 -2.177 -0.986 H5 8VT 50 8VT H6 H6 H 0 1 N N N 25.313 -8.962 0.023 -3.092 -0.072 1.224 H6 8VT 51 8VT H7 H7 H 0 1 N N N 24.946 -11.496 1.662 -4.031 0.554 -1.470 H7 8VT 52 8VT H8 H8 H 0 1 N N N 25.769 -12.740 3.066 -5.331 1.354 -2.489 H8 8VT 53 8VT H9 H9 H 0 1 N N N 26.453 -13.477 5.385 -7.187 2.412 -3.705 H9 8VT 54 8VT H10 H10 H 0 1 N N N 27.761 -11.882 6.802 -9.361 2.737 -2.603 H10 8VT 55 8VT H11 H11 H 0 1 N N N 29.876 -7.649 5.991 -10.639 3.659 -1.229 H11 8VT 56 8VT H12 H12 H 0 1 N N N 29.970 -8.532 4.430 -11.171 2.062 -1.805 H12 8VT 57 8VT H13 H13 H 0 1 N N N 28.487 -7.612 4.853 -11.872 2.752 -0.322 H13 8VT 58 8VT H14 H14 H 0 1 N N N 27.903 -9.029 3.585 -7.844 0.934 0.960 H14 8VT 59 8VT H15 H15 H 0 1 N N N 23.026 -11.460 -2.111 -0.759 -2.448 -0.879 H15 8VT 60 8VT H16 H16 H 0 1 N N N 21.640 -10.048 -3.605 1.289 -2.563 0.566 H16 8VT 61 8VT H17 H17 H 0 1 N N N 23.190 -10.452 -4.419 0.237 -2.654 1.998 H17 8VT 62 8VT H18 H18 H 0 1 N N N 22.621 -8.185 -4.646 0.846 -4.822 1.202 H18 8VT 63 8VT H19 H19 H 0 1 N N N 22.968 -8.495 -1.228 -0.564 -0.356 1.337 H19 8VT 64 8VT H20 H20 H 0 1 N N N 23.147 -11.065 0.392 -1.699 -0.168 -1.493 H20 8VT 65 8VT H21 H21 H 0 1 N N N 23.377 -9.526 2.171 -2.263 2.015 -0.692 H21 8VT 66 8VT H22 H22 H 0 1 N N N 20.806 -8.409 -2.450 1.800 -0.983 1.264 H22 8VT 67 8VT H23 H23 H 0 1 N N N 18.961 -9.597 -0.322 2.983 0.892 -0.836 H23 8VT 68 8VT H24 H24 H 0 1 N N N 19.539 -10.938 -2.222 2.647 -1.366 -1.544 H24 8VT 69 8VT H25 H25 H 0 1 N N N 18.283 -7.813 -2.681 4.298 -0.571 1.500 H25 8VT 70 8VT H26 H26 H 0 1 N N N 17.923 -6.019 -1.179 4.625 1.684 2.440 H26 8VT 71 8VT H27 H27 H 0 1 N N N 18.269 -6.398 1.126 3.563 3.499 1.307 H27 8VT 72 8VT H28 H28 H 0 1 N N N 20.200 -6.266 -1.969 2.573 0.464 3.057 H28 8VT 73 8VT H29 H29 H 0 1 N N N 19.763 -4.444 -0.408 2.935 2.816 3.863 H29 8VT 74 8VT H30 H30 H 0 1 N N N 20.012 -5.549 0.985 1.970 3.400 2.486 H30 8VT 75 8VT H31 H31 H 0 1 N N N 21.876 -4.316 0.473 0.631 3.080 4.438 H31 8VT 76 8VT H32 H32 H 0 1 N N N 16.237 -7.830 -3.224 6.419 -1.147 0.835 H32 8VT 77 8VT H33 H33 H 0 1 N N N 15.839 -6.850 -1.773 5.563 -1.357 -0.712 H33 8VT 78 8VT H34 H34 H 0 1 N N N 13.595 -6.911 -3.296 6.520 -0.527 -2.784 H34 8VT 79 8VT H35 H35 H 0 1 N N N 11.396 -8.008 -3.111 8.578 0.046 -4.007 H35 8VT 80 8VT H36 H36 H 0 1 N N N 11.073 -10.167 -2.010 10.640 0.573 -2.770 H36 8VT 81 8VT H37 H37 H 0 1 N N N 15.191 -10.233 -1.145 8.573 -0.035 0.921 H37 8VT 82 8VT H38 H38 H 0 1 N N N 13.519 -13.349 0.296 12.287 0.069 -1.579 H38 8VT 83 8VT H39 H39 H 0 1 N N N 14.726 -12.708 -0.870 11.828 1.789 -1.548 H39 8VT 84 8VT H40 H40 H 0 1 N N N 14.430 -11.849 0.680 12.869 1.122 -0.267 H40 8VT 85 # 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 8VT O6, C6, SING N N 1 8VT C6, C5, SING N N 2 8VT C26 C27 DOUB Y N 3 8VT C26 C25 SING Y N 4 8VT C27 C28 SING Y N 5 8VT C34 C33 SING N N 6 8VT O2 C2 SING N N 7 8VT O5, C5, SING N N 8 8VT O5, C1, SING N N 9 8VT C5, C4, SING N N 10 8VT O35 C33 DOUB N N 11 8VT C24 C25 SING N N 12 8VT C24 O3 SING N N 13 8VT C25 C30 DOUB Y N 14 8VT C28 C29 DOUB Y N 15 8VT C33 N1 SING N N 16 8VT C3 O3 SING N N 17 8VT C3 C2 SING N N 18 8VT C3 C4 SING N N 19 8VT C30 C29 SING Y N 20 8VT C29 O31 SING N N 21 8VT C1 C2 SING N N 22 8VT C1 O1 SING N N 23 8VT C1 O5 SING N N 24 8VT N1 C1, SING N N 25 8VT C1, C2, SING N N 26 8VT C4, O1 SING N N 27 8VT C4, C3, SING N N 28 8VT C5 C4 SING N N 29 8VT C5 O5 SING N N 30 8VT C5 C6 SING N N 31 8VT C4 O4 SING N N 32 8VT O31 C32 SING N N 33 8VT O6 C6 SING N N 34 8VT C2, C3, SING N N 35 8VT C2, N2 SING N N 36 8VT C3, O3, SING N N 37 8VT N2 C36 SING N N 38 8VT O37 C36 DOUB N N 39 8VT C36 C38 SING N N 40 8VT C38 C39 DOUB Y N 41 8VT C38 C43 SING Y N 42 8VT C39 C40 SING Y N 43 8VT C43 C42 DOUB Y N 44 8VT C40 C41 DOUB Y N 45 8VT C45 O44 SING N N 46 8VT C42 C41 SING Y N 47 8VT C42 O44 SING N N 48 8VT C34 H1 SING N N 49 8VT C34 H2 SING N N 50 8VT C34 H3 SING N N 51 8VT N1 H4 SING N N 52 8VT C1, H5 SING N N 53 8VT C2, H6 SING N N 54 8VT N2 H7 SING N N 55 8VT C39 H8 SING N N 56 8VT C40 H9 SING N N 57 8VT C41 H10 SING N N 58 8VT C45 H11 SING N N 59 8VT C45 H12 SING N N 60 8VT C45 H13 SING N N 61 8VT C43 H14 SING N N 62 8VT C5, H15 SING N N 63 8VT C6, H16 SING N N 64 8VT C6, H17 SING N N 65 8VT O6, H18 SING N N 66 8VT C4, H19 SING N N 67 8VT C3, H20 SING N N 68 8VT O3, H21 SING N N 69 8VT C1 H22 SING N N 70 8VT C2 H23 SING N N 71 8VT O2 H24 SING N N 72 8VT C3 H25 SING N N 73 8VT C4 H26 SING N N 74 8VT O4 H27 SING N N 75 8VT C5 H28 SING N N 76 8VT C6 H29 SING N N 77 8VT C6 H30 SING N N 78 8VT O6 H31 SING N N 79 8VT C24 H32 SING N N 80 8VT C24 H33 SING N N 81 8VT C26 H34 SING N N 82 8VT C27 H35 SING N N 83 8VT C28 H36 SING N N 84 8VT C30 H37 SING N N 85 8VT C32 H38 SING N N 86 8VT C32 H39 SING N N 87 8VT C32 H40 SING N N 88 # 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 8VT InChI InChI 1.03 ;InChI=1S/C30H40N2O13/c1-15(35)31-29-22(32-28(39)17-7-5-9-19(11-17)41-3)24(37)26(21(13-34)43-29)45-30-25(38)27(23(36)20(12-33)44-30)42-14-16-6-4-8-18(10-16)40-2/h4-11,20-27,29-30,33-34,36-38H,12-14H2,1-3H3,(H,31,35)(H,32,39)/t20-,21-,22-,23+,24-,25-,26-,27+,29-,30+/m1/s1 ; 8VT InChIKey InChI 1.03 VTZBJCHPYLXRLF-QDEUOWLDSA-N 8VT SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)c4cccc(OC)c4)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)c1" 8VT SMILES CACTVS 3.385 "COc1cccc(CO[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](NC(=O)c4cccc(OC)c4)[CH](NC(C)=O)O[CH]3CO)[CH]2O)c1" 8VT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cccc(c3)OC)O)O)NC(=O)c4cccc(c4)OC" 8VT SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cccc(c3)OC)O)O)NC(=O)c4cccc(c4)OC" # 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 8VT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8VT "Create component" 2017-03-13 EBI 8VT "Initial release" 2017-06-21 RCSB #