data_5KS # _chem_comp.id 5KS _chem_comp.name "3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C28 H30 F2 N6 O8 S" _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 648.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KS _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 5E8A _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 5KS C6 C1 C 0 1 N N N 20.653 -5.617 -0.055 -2.698 3.893 2.356 C6 5KS 1 5KS C5 C2 C 0 1 N N R 20.060 -6.778 -0.834 -2.642 3.145 1.023 C5 5KS 2 5KS S1 S1 S 0 1 N N N 21.178 -10.506 -0.581 0.001 0.333 -0.002 S1 5KS 3 5KS C2 C3 C 0 1 N N R 18.770 -9.347 -1.027 -2.681 0.655 -0.436 C2 5KS 4 5KS N3 N1 N 0 1 Y N N 14.440 -8.108 -1.748 -7.045 0.306 -1.356 N3 5KS 5 5KS C4 C4 C 0 1 N N R 18.561 -6.907 -0.623 -3.963 2.405 0.797 C4 5KS 6 5KS "C5'" C5 C 0 1 N N R 24.686 -10.453 -2.386 2.643 3.149 -1.018 "C5'" 5KS 7 5KS "C4'" C6 C 0 1 N N R 25.645 -10.672 -1.217 3.964 2.409 -0.794 "C4'" 5KS 8 5KS "N3'" N2 N 0 1 Y N N 26.974 -11.125 2.831 7.049 0.308 1.348 "N3'" 5KS 9 5KS "C2'" C7 C 0 1 N N R 23.714 -10.213 0.298 2.683 0.655 0.433 "C2'" 5KS 10 5KS "N1'" N3 N 0 1 Y N N 26.076 -9.988 1.149 5.110 0.839 0.695 "N1'" 5KS 11 5KS "C6'" C8 C 0 1 N N N 25.095 -11.243 -3.630 2.698 3.901 -2.349 "C6'" 5KS 12 5KS O6 O1 O 0 1 N N N 22.040 -5.478 -0.306 -1.513 4.676 2.513 O6 5KS 13 5KS O5 O2 O 0 1 N N N 20.701 -7.995 -0.393 -1.568 2.202 1.051 O5 5KS 14 5KS O4 O3 O 0 1 N N N 18.237 -7.077 0.773 -4.202 1.510 1.885 O4 5KS 15 5KS C3 C9 C 0 1 N N S 18.037 -8.093 -1.433 -3.877 1.610 -0.510 C3 5KS 16 5KS N1 N4 N 0 1 Y N N 16.589 -8.208 -1.216 -5.109 0.839 -0.697 N1 5KS 17 5KS N2 N5 N 0 1 Y N N 15.728 -7.942 -2.286 -6.127 1.206 -1.392 N2 5KS 18 5KS CB C10 C 0 1 Y N N 14.615 -8.454 -0.461 -6.617 -0.718 -0.596 CB 5KS 19 5KS CA C11 C 0 1 Y N N 15.937 -8.500 -0.114 -5.367 -0.378 -0.168 CA 5KS 20 5KS CD C12 C 0 1 Y N N 13.385 -8.651 0.344 -7.358 -1.967 -0.285 CD 5KS 21 5KS CI C13 C 0 1 Y N N 13.503 -8.515 1.711 -8.636 -2.168 -0.801 CI 5KS 22 5KS CH C14 C 0 1 Y N N 12.387 -8.680 2.516 -9.320 -3.330 -0.509 CH 5KS 23 5KS F F1 F 0 1 N N N 10.063 -9.070 2.762 -9.412 -5.432 0.579 F 5KS 24 5KS CG C15 C 0 1 Y N N 11.152 -8.934 1.949 -8.739 -4.296 0.296 CG 5KS 25 5KS CF C16 C 0 1 Y N N 11.023 -9.041 0.569 -7.468 -4.100 0.811 CF 5KS 26 5KS CE C17 C 0 1 Y N N 12.143 -8.888 -0.245 -6.774 -2.943 0.519 CE 5KS 27 5KS O2 O4 O 0 1 N N N 18.381 -10.431 -1.880 -2.548 -0.041 -1.677 O2 5KS 28 5KS C1 C18 C 0 1 N N S 20.265 -9.115 -1.171 -1.410 1.462 -0.162 C1 5KS 29 5KS "C1'" C19 C 0 1 N N S 22.833 -10.014 -0.924 1.411 1.462 0.162 "C1'" 5KS 30 5KS "O5'" O5 O 0 1 N N N 23.361 -10.823 -2.005 1.569 2.206 -1.049 "O5'" 5KS 31 5KS "O6'" O6 O 0 1 N N N 24.313 -10.788 -4.748 1.513 4.683 -2.504 "O6'" 5KS 32 5KS "O2'" O7 O 0 1 N N N 23.171 -9.455 1.392 2.550 -0.044 1.672 "O2'" 5KS 33 5KS "C3'" C20 C 0 1 N N S 25.168 -9.835 -0.030 3.878 1.610 0.510 "C3'" 5KS 34 5KS "O4'" O8 O 0 1 N N N 25.715 -12.073 -0.886 4.203 1.518 -1.885 "O4'" 5KS 35 5KS "N2'" N6 N 0 1 Y N N 26.065 -11.235 1.772 6.132 1.208 1.385 "N2'" 5KS 36 5KS "CB'" C21 C 0 1 Y N N 27.491 -9.871 2.827 6.618 -0.719 0.593 "CB'" 5KS 37 5KS "CA'" C22 C 0 1 Y N N 26.921 -9.163 1.774 5.366 -0.380 0.169 "CA'" 5KS 38 5KS "CD'" C23 C 0 1 Y N N 28.475 -9.359 3.832 7.356 -1.969 0.284 "CD'" 5KS 39 5KS "CI'" C24 C 0 1 Y N N 28.623 -7.986 4.042 8.637 -2.169 0.795 "CI'" 5KS 40 5KS "CH'" C25 C 0 1 Y N N 29.524 -7.512 4.996 9.319 -3.333 0.505 "CH'" 5KS 41 5KS "CG'" C26 C 0 1 Y N N 30.277 -8.407 5.753 8.734 -4.301 -0.294 "CG'" 5KS 42 5KS "CF'" C27 C 0 1 Y N N 30.122 -9.778 5.557 7.461 -4.106 -0.806 "CF'" 5KS 43 5KS "CE'" C28 C 0 1 Y N N 29.219 -10.252 4.606 6.769 -2.948 -0.515 "CE'" 5KS 44 5KS "F'" F2 F 0 1 N N N 31.161 -7.932 6.681 9.406 -5.438 -0.577 "F'" 5KS 45 5KS H1 H1 H 0 1 N N N 20.141 -4.689 -0.351 -3.570 4.547 2.369 H1 5KS 46 5KS H2 H2 H 0 1 N N N 20.500 -5.793 1.020 -2.770 3.175 3.173 H2 5KS 47 5KS H3 H3 H 0 1 N N N 20.255 -6.622 -1.905 -2.480 3.856 0.213 H3 5KS 48 5KS H4 H4 H 0 1 N N N 18.539 -9.582 0.023 -2.838 -0.062 0.370 H4 5KS 49 5KS H5 H5 H 0 1 N N N 18.079 -5.993 -1.000 -4.778 3.126 0.732 H5 5KS 50 5KS H6 H6 H 0 1 N N N 24.704 -9.384 -2.643 2.481 3.858 -0.206 H6 5KS 51 5KS H7 H7 H 0 1 N N N 26.642 -10.315 -1.515 4.779 3.130 -0.727 H7 5KS 52 5KS H8 H8 H 0 1 N N N 23.696 -11.282 0.559 2.839 -0.061 -0.374 H8 5KS 53 5KS H9 H9 H 0 1 N N N 24.912 -12.315 -3.463 3.569 4.557 -2.359 H9 5KS 54 5KS H10 H10 H 0 1 N N N 26.163 -11.081 -3.836 2.772 3.186 -3.168 H10 5KS 55 5KS H11 H11 H 0 1 N N N 22.381 -4.746 0.194 -1.480 5.179 3.338 H11 5KS 56 5KS H12 H12 H 0 1 N N N 18.566 -6.336 1.268 -4.263 1.946 2.746 H12 5KS 57 5KS H13 H13 H 0 1 N N N 18.230 -7.900 -2.499 -3.745 2.295 -1.347 H13 5KS 58 5KS H14 H14 H 0 1 N N N 16.354 -8.727 0.856 -4.716 -0.963 0.465 H14 5KS 59 5KS H15 H15 H 0 1 N N N 14.461 -8.281 2.152 -9.090 -1.416 -1.428 H15 5KS 60 5KS H16 H16 H 0 1 N N N 12.482 -8.610 3.589 -10.311 -3.487 -0.909 H16 5KS 61 5KS H17 H17 H 0 1 N N N 10.057 -9.242 0.129 -7.017 -4.855 1.438 H17 5KS 62 5KS H18 H18 H 0 1 N N N 12.051 -8.952 -1.319 -5.781 -2.793 0.918 H18 5KS 63 5KS H19 H19 H 0 1 N N N 18.844 -11.219 -1.622 -1.808 -0.663 -1.702 H19 5KS 64 5KS H20 H20 H 0 1 N N N 20.523 -8.986 -2.232 -1.232 2.151 -0.988 H20 5KS 65 5KS H21 H21 H 0 1 N N N 22.806 -8.950 -1.202 1.233 2.149 0.989 H21 5KS 66 5KS H22 H22 H 0 1 N N N 24.560 -11.273 -5.526 1.479 5.189 -3.328 H22 5KS 67 5KS H23 H23 H 0 1 N N N 23.716 -9.573 2.161 1.809 -0.665 1.696 H23 5KS 68 5KS H24 H24 H 0 1 N N N 25.178 -8.779 -0.337 3.745 2.294 1.349 H24 5KS 69 5KS H25 H25 H 0 1 N N N 26.313 -12.198 -0.159 4.265 1.956 -2.745 H25 5KS 70 5KS H26 H26 H 0 1 N N N 27.124 -8.136 1.510 4.712 -0.967 -0.459 H26 5KS 71 5KS H27 H27 H 0 1 N N N 28.037 -7.288 3.463 9.094 -1.415 1.418 H27 5KS 72 5KS H28 H28 H 0 1 N N N 29.638 -6.449 5.148 10.312 -3.489 0.901 H28 5KS 73 5KS H29 H29 H 0 1 N N N 30.703 -10.475 6.143 7.008 -4.863 -1.429 H29 5KS 74 5KS H30 H30 H 0 1 N N N 29.094 -11.316 4.467 5.774 -2.799 -0.909 H30 5KS 75 # 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 5KS "O6'" "C6'" SING N N 1 5KS "C6'" "C5'" SING N N 2 5KS "C5'" "O5'" SING N N 3 5KS "C5'" "C4'" SING N N 4 5KS N2 N3 DOUB Y N 5 5KS N2 N1 SING Y N 6 5KS "O5'" "C1'" SING N N 7 5KS O2 C2 SING N N 8 5KS N3 CB SING Y N 9 5KS C3 N1 SING N N 10 5KS C3 C2 SING N N 11 5KS C3 C4 SING N N 12 5KS "C4'" "O4'" SING N N 13 5KS "C4'" "C3'" SING N N 14 5KS N1 CA SING Y N 15 5KS C1 C2 SING N N 16 5KS C1 S1 SING N N 17 5KS C1 O5 SING N N 18 5KS "C1'" S1 SING N N 19 5KS "C1'" "C2'" SING N N 20 5KS C5 C4 SING N N 21 5KS C5 O5 SING N N 22 5KS C5 C6 SING N N 23 5KS C4 O4 SING N N 24 5KS CB CA DOUB Y N 25 5KS CB CD SING N N 26 5KS O6 C6 SING N N 27 5KS CE CD DOUB Y N 28 5KS CE CF SING Y N 29 5KS "C3'" "C2'" SING N N 30 5KS "C3'" "N1'" SING N N 31 5KS "C2'" "O2'" SING N N 32 5KS CD CI SING Y N 33 5KS CF CG DOUB Y N 34 5KS "N1'" "N2'" SING Y N 35 5KS "N1'" "CA'" SING Y N 36 5KS CI CH DOUB Y N 37 5KS "N2'" "N3'" DOUB Y N 38 5KS "CA'" "CB'" DOUB Y N 39 5KS CG CH SING Y N 40 5KS CG F SING N N 41 5KS "CB'" "N3'" SING Y N 42 5KS "CB'" "CD'" SING N N 43 5KS "CD'" "CI'" DOUB Y N 44 5KS "CD'" "CE'" SING Y N 45 5KS "CI'" "CH'" SING Y N 46 5KS "CE'" "CF'" DOUB Y N 47 5KS "CH'" "CG'" DOUB Y N 48 5KS "CF'" "CG'" SING Y N 49 5KS "CG'" "F'" SING N N 50 5KS C6 H1 SING N N 51 5KS C6 H2 SING N N 52 5KS C5 H3 SING N N 53 5KS C2 H4 SING N N 54 5KS C4 H5 SING N N 55 5KS "C5'" H6 SING N N 56 5KS "C4'" H7 SING N N 57 5KS "C2'" H8 SING N N 58 5KS "C6'" H9 SING N N 59 5KS "C6'" H10 SING N N 60 5KS O6 H11 SING N N 61 5KS O4 H12 SING N N 62 5KS C3 H13 SING N N 63 5KS CA H14 SING N N 64 5KS CI H15 SING N N 65 5KS CH H16 SING N N 66 5KS CF H17 SING N N 67 5KS CE H18 SING N N 68 5KS O2 H19 SING N N 69 5KS C1 H20 SING N N 70 5KS "C1'" H21 SING N N 71 5KS "O6'" H22 SING N N 72 5KS "O2'" H23 SING N N 73 5KS "C3'" H24 SING N N 74 5KS "O4'" H25 SING N N 75 5KS "CA'" H26 SING N N 76 5KS "CI'" H27 SING N N 77 5KS "CH'" H28 SING N N 78 5KS "CF'" H29 SING N N 79 5KS "CE'" H30 SING N N 80 # 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 5KS SMILES ACDLabs 12.01 "C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n3nnc(c2ccc(F)cc2)c3)O4)n5cc(nn5)c6ccc(F)cc6)O" 5KS InChI InChI 1.03 "InChI=1S/C28H30F2N6O8S/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1" 5KS InChIKey InChI 1.03 MOGSKCDGWWHHND-MQFIMZJJSA-N 5KS 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)c4ccc(F)cc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6ccc(F)cc6" 5KS SMILES CACTVS 3.385 "OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)cc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6ccc(F)cc6" 5KS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2cn(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)c6ccc(cc6)F)O)CO)O)F" 5KS SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccc(cc6)F)O)CO)O)F" # 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 5KS "SYSTEMATIC NAME" ACDLabs 12.01 "3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside" 5KS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R,4S,5R,6R)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)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 5KS "Create component" 2015-10-14 RCSB 5KS "Initial release" 2016-08-23 RCSB #