data_DVL # _chem_comp.id DVL _chem_comp.name "3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-09 _chem_comp.pdbx_modified_date 2020-07-03 _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 537.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVL _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 6KUZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DVL C10 C1 C 0 1 Y N N 5.590 7.336 88.070 -4.493 -0.117 0.138 C10 DVL 1 DVL C13 C2 C 0 1 Y N N 2.938 6.665 87.483 -6.180 2.068 0.521 C13 DVL 2 DVL C15 C3 C 0 1 Y N N 5.019 6.183 88.709 -3.943 1.158 0.311 C15 DVL 3 DVL C17 C4 C 0 1 N N N 2.765 8.647 85.881 -8.202 0.610 0.382 C17 DVL 4 DVL C20 C5 C 0 1 Y N N 5.678 3.250 88.209 -0.508 1.760 -0.800 C20 DVL 5 DVL C21 C6 C 0 1 Y N N 6.289 3.551 86.981 0.026 3.009 -0.545 C21 DVL 6 DVL C22 C7 C 0 1 Y N N 6.024 2.759 85.851 1.391 3.159 -0.391 C22 DVL 7 DVL C24 C8 C 0 1 Y N N 4.552 1.375 87.153 1.686 0.803 -0.747 C24 DVL 8 DVL C26 C9 C 0 1 N N R 4.144 -2.872 86.543 6.272 -0.817 0.691 C26 DVL 9 DVL C28 C10 C 0 1 N N R 5.913 -1.120 85.726 5.847 1.396 -0.381 C28 DVL 10 DVL C01 C11 C 0 1 Y N N 10.833 9.933 86.922 0.242 -3.846 -0.576 C01 DVL 11 DVL C02 C12 C 0 1 Y N N 11.062 10.086 88.296 -0.605 -4.937 -0.712 C02 DVL 12 DVL C03 C13 C 0 1 Y N N 10.123 9.638 89.254 -1.968 -4.763 -0.641 C03 DVL 13 DVL C04 C14 C 0 1 Y N N 8.926 9.018 88.801 -2.500 -3.491 -0.433 C04 DVL 14 DVL C05 C15 C 0 1 Y N N 8.688 8.860 87.415 -1.653 -2.386 -0.296 C05 DVL 15 DVL C06 C16 C 0 1 Y N N 9.649 9.322 86.472 -0.258 -2.597 -0.368 C06 DVL 16 DVL C08 C17 C 0 1 Y N N 6.828 7.890 88.202 -3.610 -1.284 -0.066 C08 DVL 17 DVL C11 C18 C 0 1 Y N N 4.813 8.097 87.169 -5.878 -0.284 0.165 C11 DVL 18 DVL C12 C19 C 0 1 Y N N 3.503 7.781 86.859 -6.708 0.805 0.356 C12 DVL 19 DVL C14 C20 C 0 1 Y N N 3.660 5.873 88.403 -4.793 2.258 0.504 C14 DVL 20 DVL C19 C21 C 0 1 N N N 5.896 4.005 89.514 -1.997 1.600 -0.975 C19 DVL 21 DVL C23 C22 C 0 1 Y N N 5.165 1.669 85.948 2.225 2.055 -0.491 C23 DVL 22 DVL C25 C23 C 0 1 Y N N 4.832 2.143 88.268 0.320 0.658 -0.901 C25 DVL 23 DVL C27 C24 C 0 1 N N S 5.451 -2.123 86.799 6.693 0.120 -0.446 C27 DVL 24 DVL C29 C25 C 0 1 N N S 4.785 -0.486 84.906 4.365 1.020 -0.457 C29 DVL 25 DVL C31 C26 C 0 1 N N R 3.423 -2.378 85.324 4.773 -1.107 0.574 C31 DVL 26 DVL C32 C27 C 0 1 N N N 2.013 -2.957 85.393 4.333 -1.994 1.740 C32 DVL 27 DVL C37 C28 C 0 1 N N N 2.993 4.807 88.939 -4.231 3.603 0.680 C37 DVL 28 DVL N09 N1 N 0 1 Y N N 7.489 8.234 87.104 -2.321 -1.235 -0.101 N09 DVL 29 DVL O16 O1 O 0 1 N N N 4.912 0.932 84.840 3.567 2.200 -0.340 O16 DVL 30 DVL O18 O2 O 0 1 N N N 5.751 5.431 89.607 -2.599 1.330 0.292 O18 DVL 31 DVL O30 O3 O 0 1 N N N 3.479 -0.948 85.314 4.047 0.123 0.610 O30 DVL 32 DVL O33 O4 O 0 1 N N N 3.252 -2.793 87.623 6.541 -0.193 1.948 O33 DVL 33 DVL O34 O5 O 0 1 N N N 5.322 -1.419 88.000 8.075 0.455 -0.303 O34 DVL 34 DVL O35 O6 O 0 1 N N N 6.781 -1.755 84.818 6.181 2.247 -1.479 O35 DVL 35 DVL O36 O7 O 0 1 N N N 1.328 -2.542 86.531 2.963 -2.360 1.569 O36 DVL 36 DVL O38 O8 O 0 1 N N N 2.292 4.920 89.919 -4.969 4.552 0.840 O38 DVL 37 DVL S07 S1 S 0 1 Y N N 7.579 8.355 89.697 -4.166 -2.936 -0.294 S07 DVL 38 DVL H1 H1 H 0 1 N N N 1.916 6.400 87.254 -6.837 2.911 0.669 H1 DVL 39 DVL H2 H2 H 0 1 N N N 2.913 8.259 84.862 -8.525 0.414 1.405 H2 DVL 40 DVL H3 H3 H 0 1 N N N 1.692 8.642 86.124 -8.693 1.510 0.012 H3 DVL 41 DVL H4 H4 H 0 1 N N N 3.149 9.676 85.940 -8.470 -0.236 -0.252 H4 DVL 42 DVL H5 H5 H 0 1 N N N 6.963 4.392 86.905 -0.623 3.868 -0.467 H5 DVL 43 DVL H6 H6 H 0 1 N N N 6.488 2.997 84.905 1.808 4.135 -0.193 H6 DVL 44 DVL H7 H7 H 0 1 N N N 3.858 0.550 87.222 2.333 -0.059 -0.825 H7 DVL 45 DVL H8 H8 H 0 1 N N N 4.401 -3.928 86.372 6.831 -1.749 0.619 H8 DVL 46 DVL H9 H9 H 0 1 N N N 6.451 -0.309 86.238 6.044 1.916 0.556 H9 DVL 47 DVL H10 H10 H 0 1 N N N 11.565 10.284 86.210 1.311 -3.990 -0.633 H10 DVL 48 DVL H11 H11 H 0 1 N N N 11.975 10.556 88.630 -0.194 -5.923 -0.873 H11 DVL 49 DVL H12 H12 H 0 1 N N N 10.311 9.764 90.310 -2.627 -5.612 -0.746 H12 DVL 50 DVL H13 H13 H 0 1 N N N 9.469 9.204 85.414 0.417 -1.760 -0.265 H13 DVL 51 DVL H14 H14 H 0 1 N N N 5.261 8.962 86.703 -6.303 -1.268 0.037 H14 DVL 52 DVL H15 H15 H 0 1 N N N 5.188 3.577 90.238 -2.415 2.518 -1.388 H15 DVL 53 DVL H16 H16 H 0 1 N N N 6.925 3.780 89.831 -2.196 0.772 -1.656 H16 DVL 54 DVL H17 H17 H 0 1 N N N 4.382 1.878 89.213 -0.099 -0.316 -1.104 H17 DVL 55 DVL H18 H18 H 0 1 N N N 6.246 -2.876 86.907 6.534 -0.375 -1.404 H18 DVL 56 DVL H19 H19 H 0 1 N N N 4.932 -0.857 83.881 4.161 0.536 -1.411 H19 DVL 57 DVL H20 H20 H 0 1 N N N 3.922 -2.777 84.429 4.575 -1.619 -0.368 H20 DVL 58 DVL H21 H21 H 0 1 N N N 1.453 -2.631 84.504 4.949 -2.893 1.766 H21 DVL 59 DVL H22 H22 H 0 1 N N N 2.081 -4.055 85.402 4.449 -1.447 2.676 H22 DVL 60 DVL H23 H23 H 0 1 N N N 3.094 3.837 88.475 -3.161 3.747 0.666 H23 DVL 61 DVL H24 H24 H 0 1 N N N 3.682 -3.100 88.412 7.473 0.024 2.088 H24 DVL 62 DVL H25 H25 H 0 1 N N N 5.037 -2.011 88.686 8.409 1.047 -0.990 H25 DVL 63 DVL H26 H26 H 0 1 N N N 7.496 -2.161 85.294 5.683 3.075 -1.501 H26 DVL 64 DVL H27 H27 H 0 1 N N N 0.458 -2.924 86.534 2.615 -2.924 2.273 H27 DVL 65 # # 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 DVL O35 C28 SING N N 1 DVL O16 C29 SING N N 2 DVL O16 C23 SING N N 3 DVL C29 O30 SING N N 4 DVL C29 C28 SING N N 5 DVL O30 C31 SING N N 6 DVL C31 C32 SING N N 7 DVL C31 C26 SING N N 8 DVL C32 O36 SING N N 9 DVL C28 C27 SING N N 10 DVL C22 C23 DOUB Y N 11 DVL C22 C21 SING Y N 12 DVL C17 C12 SING N N 13 DVL C23 C24 SING Y N 14 DVL C06 C01 DOUB Y N 15 DVL C06 C05 SING Y N 16 DVL C26 C27 SING N N 17 DVL C26 O33 SING N N 18 DVL C27 O34 SING N N 19 DVL C12 C11 DOUB Y N 20 DVL C12 C13 SING Y N 21 DVL C01 C02 SING Y N 22 DVL C21 C20 DOUB Y N 23 DVL N09 C05 SING Y N 24 DVL N09 C08 DOUB Y N 25 DVL C24 C25 DOUB Y N 26 DVL C11 C10 SING Y N 27 DVL C05 C04 DOUB Y N 28 DVL C13 C14 DOUB Y N 29 DVL C10 C08 SING N N 30 DVL C10 C15 DOUB Y N 31 DVL C08 S07 SING Y N 32 DVL C20 C25 SING Y N 33 DVL C20 C19 SING N N 34 DVL C02 C03 DOUB Y N 35 DVL C14 C15 SING Y N 36 DVL C14 C37 SING N N 37 DVL C15 O18 SING N N 38 DVL C04 C03 SING Y N 39 DVL C04 S07 SING Y N 40 DVL C37 O38 DOUB N N 41 DVL C19 O18 SING N N 42 DVL C13 H1 SING N N 43 DVL C17 H2 SING N N 44 DVL C17 H3 SING N N 45 DVL C17 H4 SING N N 46 DVL C21 H5 SING N N 47 DVL C22 H6 SING N N 48 DVL C24 H7 SING N N 49 DVL C26 H8 SING N N 50 DVL C28 H9 SING N N 51 DVL C01 H10 SING N N 52 DVL C02 H11 SING N N 53 DVL C03 H12 SING N N 54 DVL C06 H13 SING N N 55 DVL C11 H14 SING N N 56 DVL C19 H15 SING N N 57 DVL C19 H16 SING N N 58 DVL C25 H17 SING N N 59 DVL C27 H18 SING N N 60 DVL C29 H19 SING N N 61 DVL C31 H20 SING N N 62 DVL C32 H21 SING N N 63 DVL C32 H22 SING N N 64 DVL C37 H23 SING N N 65 DVL O33 H24 SING N N 66 DVL O34 H25 SING N N 67 DVL O35 H26 SING N N 68 DVL O36 H27 SING N N 69 # # 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 DVL InChI InChI 1.03 "InChI=1S/C28H27NO8S/c1-15-10-17(12-30)26(19(11-15)27-29-20-4-2-3-5-22(20)38-27)35-14-16-6-8-18(9-7-16)36-28-25(34)24(33)23(32)21(13-31)37-28/h2-12,21,23-25,28,31-34H,13-14H2,1H3/t21-,23+,24+,25-,28-/m1/s1" DVL InChIKey InChI 1.03 OIAKZSZIDGSPEQ-WRPMCVFTSA-N DVL SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C=O)c(OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)c(c1)c4sc5ccccc5n4" DVL SMILES CACTVS 3.385 "Cc1cc(C=O)c(OCc2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2)c(c1)c4sc5ccccc5n4" DVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C=O" DVL SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)OC5C(C(C(C(O5)CO)O)O)O)C=O" # _pdbx_chem_comp_identifier.comp_id DVL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DVL "Create component" 2019-09-09 PDBJ DVL "Modify coordinates" 2019-10-02 PDBJ DVL "Initial release" 2020-07-08 RCSB ##