data_5KT # _chem_comp.id 5KT _chem_comp.name "3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C24 H28 N6 O8 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-14 _chem_comp.pdbx_modified_date 2016-08-18 _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 624.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KT _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 5E88 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5KT C6 C1 C 0 1 N N N 20.532 -5.614 -0.151 -2.687 3.665 2.370 C6 5KT 1 5KT C5 C2 C 0 1 N N R 19.956 -6.775 -0.956 -2.636 2.918 1.036 C5 5KT 2 5KT S1 S1 S 0 1 N N N 21.089 -10.503 -0.702 0.002 0.107 -0.003 S1 5KT 3 5KT C2 C3 C 0 1 N N R 18.681 -9.373 -1.174 -2.683 0.429 -0.425 C2 5KT 4 5KT N3 N1 N 0 1 Y N N 14.329 -8.071 -1.961 -7.050 0.082 -1.324 N3 5KT 5 5KT C4 C4 C 0 1 N N R 18.460 -6.931 -0.742 -3.959 2.178 0.815 C4 5KT 6 5KT "C5'" C5 C 0 1 N N R 24.583 -10.520 -2.494 2.639 2.923 -1.028 "C5'" 5KT 7 5KT "C4'" C6 C 0 1 N N R 25.536 -10.735 -1.319 3.961 2.183 -0.811 "C4'" 5KT 8 5KT "N3'" N2 N 0 1 Y N N 26.853 -11.013 2.822 7.056 0.079 1.314 "N3'" 5KT 9 5KT "C2'" C7 C 0 1 N N R 23.629 -10.254 0.211 2.686 0.428 0.421 "C2'" 5KT 10 5KT "N1'" N3 N 0 1 Y N N 25.960 -9.959 1.044 5.114 0.612 0.672 "N1'" 5KT 11 5KT "C6'" C8 C 0 1 N N N 24.997 -11.347 -3.709 2.689 3.677 -2.358 "C6'" 5KT 12 5KT O6 O1 O 0 1 N N N 21.919 -5.476 -0.474 -1.501 4.448 2.522 O6 5KT 13 5KT O5 O2 O 0 1 N N N 20.609 -7.984 -0.563 -1.563 1.975 1.058 O5 5KT 14 5KT O4 O3 O 0 1 N N N 18.188 -7.118 0.650 -4.193 1.283 1.904 O4 5KT 15 5KT C3 C9 C 0 1 N N S 17.913 -8.112 -1.537 -3.878 1.384 -0.493 C3 5KT 16 5KT N1 N4 N 0 1 Y N N 16.460 -8.231 -1.269 -5.111 0.614 -0.675 N1 5KT 17 5KT N2 N5 N 0 1 Y N N 15.660 -7.936 -2.385 -6.133 0.982 -1.365 N2 5KT 18 5KT CB C10 C 0 1 Y N N 14.423 -8.416 -0.662 -6.620 -0.943 -0.568 CB 5KT 19 5KT CD C11 C 0 1 Y N N 13.205 -8.653 0.168 -7.360 -2.193 -0.255 CD 5KT 20 5KT CF C12 C 0 1 Y N N 11.951 -8.712 -0.418 -8.596 -2.498 -0.820 CF 5KT 21 5KT CE C13 C 0 1 Y N N 13.259 -8.806 1.536 -6.888 -3.125 0.591 CE 5KT 22 5KT S2 S2 S 0 1 Y N N 11.667 -9.065 2.197 -8.037 -4.451 0.706 S2 5KT 23 5KT CG C14 C 0 1 Y N N 11.020 -8.934 0.581 -9.120 -3.658 -0.430 CG 5KT 24 5KT CA C15 C 0 1 Y N N 15.719 -8.522 -0.189 -5.368 -0.605 -0.145 CA 5KT 25 5KT O2 O4 O 0 1 N N N 18.264 -10.434 -2.040 -2.555 -0.266 -1.667 O2 5KT 26 5KT C1 C16 C 0 1 N N S 20.181 -9.122 -1.317 -1.410 1.236 -0.156 C1 5KT 27 5KT "C1'" C17 C 0 1 N N S 22.758 -10.054 -1.030 1.413 1.236 0.156 "C1'" 5KT 28 5KT "O5'" O5 O 0 1 N N N 23.245 -10.861 -2.113 1.566 1.980 -1.055 "O5'" 5KT 29 5KT "O6'" O6 O 0 1 N N N 24.196 -10.972 -4.834 1.503 4.459 -2.508 "O6'" 5KT 30 5KT "O2'" O7 O 0 1 N N N 23.150 -9.468 1.314 2.558 -0.272 1.660 "O2'" 5KT 31 5KT "C3'" C18 C 0 1 N N S 25.065 -9.874 -0.145 3.881 1.383 0.493 "C3'" 5KT 32 5KT "O4'" O8 O 0 1 N N N 25.576 -12.123 -0.962 4.196 1.293 -1.903 "O4'" 5KT 33 5KT "N2'" N6 N 0 1 Y N N 25.959 -11.174 1.746 6.139 0.980 1.357 "N2'" 5KT 34 5KT "CB'" C19 C 0 1 Y N N 27.309 -9.753 2.684 6.621 -0.947 0.562 "CB'" 5KT 35 5KT "CA'" C20 C 0 1 Y N N 26.778 -9.068 1.617 5.368 -0.609 0.143 "CA'" 5KT 36 5KT "CD'" C21 C 0 1 Y N N 28.272 -9.147 3.654 7.359 -2.198 0.248 "CD'" 5KT 37 5KT "CF'" C22 C 0 1 Y N N 28.447 -7.774 3.708 8.643 -2.455 0.724 "CF'" 5KT 38 5KT "CE'" C23 C 0 1 Y N N 28.963 -9.937 4.554 6.840 -3.176 -0.514 "CE'" 5KT 39 5KT "S2'" S3 S 0 1 Y N N 29.951 -8.884 5.536 8.002 -4.488 -0.660 "S2'" 5KT 40 5KT "CG'" C24 C 0 1 Y N N 29.363 -7.464 4.698 9.156 -3.624 0.347 "CG'" 5KT 41 5KT H1 H1 H 0 1 N N N 19.999 -4.686 -0.406 -3.558 4.319 2.387 H1 5KT 42 5KT H2 H2 H 0 1 N N N 20.421 -5.818 0.924 -2.755 2.947 3.187 H2 5KT 43 5KT H3 H3 H 0 1 N N N 20.139 -6.583 -2.024 -2.478 3.630 0.226 H3 5KT 44 5KT H4 H4 H 0 1 N N N 18.464 -9.633 -0.127 -2.836 -0.289 0.381 H4 5KT 45 5KT H5 H5 H 0 1 N N N 17.962 -6.016 -1.095 -4.774 2.900 0.755 H5 5KT 46 5KT H6 H6 H 0 1 N N N 24.622 -9.457 -2.775 2.481 3.631 -0.214 H6 5KT 47 5KT H7 H7 H 0 1 N N N 26.540 -10.398 -1.618 4.776 2.904 -0.747 H7 5KT 48 5KT H8 H8 H 0 1 N N N 23.609 -11.320 0.481 2.838 -0.287 -0.388 H8 5KT 49 5KT H9 H9 H 0 1 N N N 24.850 -12.416 -3.493 3.560 4.332 -2.372 H9 5KT 50 5KT H10 H10 H 0 1 N N N 26.057 -11.162 -3.935 2.759 2.962 -3.178 H10 5KT 51 5KT H11 H11 H 0 1 N N N 22.290 -4.755 0.022 -1.464 4.950 3.348 H11 5KT 52 5KT H12 H12 H 0 1 N N N 18.530 -6.381 1.142 -4.250 1.718 2.765 H12 5KT 53 5KT H13 H13 H 0 1 N N N 18.063 -7.909 -2.608 -3.750 2.070 -1.330 H13 5KT 54 5KT H14 H14 H 0 1 N N N 11.737 -8.604 -1.471 -9.093 -1.843 -1.520 H14 5KT 55 5KT H15 H15 H 0 1 N N N 14.166 -8.770 2.121 -5.949 -3.067 1.120 H15 5KT 56 5KT H16 H16 H 0 1 N N N 9.963 -9.020 0.375 -10.067 -4.054 -0.763 H16 5KT 57 5KT H17 H17 H 0 1 N N N 16.053 -8.777 0.806 -4.714 -1.191 0.483 H17 5KT 58 5KT H18 H18 H 0 1 N N N 18.739 -11.227 -1.821 -1.815 -0.887 -1.695 H18 5KT 59 5KT H19 H19 H 0 1 N N N 20.440 -9.014 -2.381 -1.235 1.926 -0.982 H19 5KT 60 5KT H20 H20 H 0 1 N N N 22.753 -8.990 -1.307 1.238 1.922 0.985 H20 5KT 61 5KT H21 H21 H 0 1 N N N 24.452 -11.486 -5.591 1.466 4.965 -3.331 H21 5KT 62 5KT H22 H22 H 0 1 N N N 23.707 -9.610 2.070 1.817 -0.893 1.686 H22 5KT 63 5KT H23 H23 H 0 1 N N N 25.055 -8.828 -0.487 3.752 2.066 1.333 H23 5KT 64 5KT H24 H24 H 0 1 N N N 26.171 -12.246 -0.231 4.253 1.732 -2.763 H24 5KT 65 5KT H25 H25 H 0 1 N N N 26.975 -8.051 1.313 4.711 -1.195 -0.482 H25 5KT 66 5KT H26 H26 H 0 1 N N N 27.946 -7.056 3.075 9.180 -1.759 1.351 H26 5KT 67 5KT H27 H27 H 0 1 N N N 28.903 -11.012 4.635 5.860 -3.159 -0.967 H27 5KT 68 5KT H28 H28 H 0 1 N N N 29.680 -6.458 4.928 10.136 -3.988 0.620 H28 5KT 69 # 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 5KT "O6'" "C6'" SING N N 1 5KT "C6'" "C5'" SING N N 2 5KT "C5'" "O5'" SING N N 3 5KT "C5'" "C4'" SING N N 4 5KT N2 N3 DOUB Y N 5 5KT N2 N1 SING Y N 6 5KT "O5'" "C1'" SING N N 7 5KT O2 C2 SING N N 8 5KT N3 CB SING Y N 9 5KT C3 N1 SING N N 10 5KT C3 C2 SING N N 11 5KT C3 C4 SING N N 12 5KT "C4'" "O4'" SING N N 13 5KT "C4'" "C3'" SING N N 14 5KT C1 C2 SING N N 15 5KT C1 S1 SING N N 16 5KT C1 O5 SING N N 17 5KT N1 CA SING Y N 18 5KT "C1'" S1 SING N N 19 5KT "C1'" "C2'" SING N N 20 5KT C5 C4 SING N N 21 5KT C5 O5 SING N N 22 5KT C5 C6 SING N N 23 5KT C4 O4 SING N N 24 5KT CB CA DOUB Y N 25 5KT CB CD SING N N 26 5KT O6 C6 SING N N 27 5KT CF CD SING Y N 28 5KT CF CG DOUB Y N 29 5KT "C3'" "C2'" SING N N 30 5KT "C3'" "N1'" SING N N 31 5KT CD CE DOUB Y N 32 5KT "C2'" "O2'" SING N N 33 5KT CG S2 SING Y N 34 5KT "N1'" "CA'" SING Y N 35 5KT "N1'" "N2'" SING Y N 36 5KT CE S2 SING Y N 37 5KT "CA'" "CB'" DOUB Y N 38 5KT "N2'" "N3'" DOUB Y N 39 5KT "CB'" "N3'" SING Y N 40 5KT "CB'" "CD'" SING N N 41 5KT "CD'" "CF'" SING Y N 42 5KT "CD'" "CE'" DOUB Y N 43 5KT "CF'" "CG'" DOUB Y N 44 5KT "CE'" "S2'" SING Y N 45 5KT "CG'" "S2'" SING Y N 46 5KT C6 H1 SING N N 47 5KT C6 H2 SING N N 48 5KT C5 H3 SING N N 49 5KT C2 H4 SING N N 50 5KT C4 H5 SING N N 51 5KT "C5'" H6 SING N N 52 5KT "C4'" H7 SING N N 53 5KT "C2'" H8 SING N N 54 5KT "C6'" H9 SING N N 55 5KT "C6'" H10 SING N N 56 5KT O6 H11 SING N N 57 5KT O4 H12 SING N N 58 5KT C3 H13 SING N N 59 5KT CF H14 SING N N 60 5KT CE H15 SING N N 61 5KT CG H16 SING N N 62 5KT CA H17 SING N N 63 5KT O2 H18 SING N N 64 5KT C1 H19 SING N N 65 5KT "C1'" H20 SING N N 66 5KT "O6'" H21 SING N N 67 5KT "O2'" H22 SING N N 68 5KT "C3'" H23 SING N N 69 5KT "O4'" H24 SING N N 70 5KT "CA'" H25 SING N N 71 5KT "CF'" H26 SING N N 72 5KT "CE'" H27 SING N N 73 5KT "CG'" H28 SING N N 74 # 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 5KT SMILES ACDLabs 12.01 "C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6cscc6)O" 5KT InChI InChI 1.03 "InChI=1S/C24H28N6O8S3/c31-7-15-19(33)17(29-5-13(25-27-29)11-1-3-39-9-11)21(35)23(37-15)41-24-22(36)18(20(34)16(8-32)38-24)30-6-14(26-28-30)12-2-4-40-10-12/h1-6,9-10,15-24,31-36H,7-8H2/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1" 5KT InChIKey InChI 1.03 OYKAQKLJBYMZSV-VLLPDFJVSA-N 5KT SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cscc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cscc6" 5KT SMILES CACTVS 3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cscc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cscc6" 5KT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cscc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O" 5KT SMILES "OpenEye OEToolkits" 1.9.2 "c1cscc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O" # 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 5KT "SYSTEMATIC NAME" ACDLabs 12.01 "3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside" 5KT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-thiophen-3-yl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-4-(4-thiophen-3-yl-1,2,3-triazol-1-yl)oxane-3,5-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5KT "Create component" 2015-10-14 RCSB 5KT "Initial release" 2016-08-23 RCSB #