data_KP8 # _chem_comp.id KP8 _chem_comp.name "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 F3 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-13 _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 453.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KP8 _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 6RZI _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 KP8 C02 C1 C 0 1 N N N -20.259 6.000 -0.363 -1.466 -1.490 1.683 C02 KP8 1 KP8 C03 C2 C 0 1 N N R -19.664 7.079 -1.226 -2.777 -1.850 0.980 C03 KP8 2 KP8 C05 C3 C 0 1 N N R -19.860 9.437 -1.679 -2.359 -0.206 -0.716 C05 KP8 3 KP8 C07 C4 C 0 1 Y N N -22.220 9.110 -3.225 -3.039 2.467 -0.241 C07 KP8 4 KP8 C08 C5 C 0 1 Y N N -23.075 10.228 -3.159 -3.522 3.747 -0.482 C08 KP8 5 KP8 C09 C6 C 0 1 Y N N -24.466 10.004 -2.989 -3.489 4.696 0.521 C09 KP8 6 KP8 C10 C7 C 0 1 Y N N -24.962 8.682 -2.865 -2.976 4.373 1.764 C10 KP8 7 KP8 C11 C8 C 0 1 Y N N -24.084 7.595 -2.901 -2.495 3.099 2.008 C11 KP8 8 KP8 C12 C9 C 0 1 Y N N -22.722 7.822 -3.064 -2.524 2.145 1.010 C12 KP8 9 KP8 C13 C10 C 0 1 N N R -18.380 9.665 -1.552 -2.096 -1.288 -1.767 C13 KP8 10 KP8 C15 C11 C 0 1 N N S -17.675 8.373 -1.932 -1.540 -2.537 -1.076 C15 KP8 11 KP8 C17 C12 C 0 1 Y N N -15.496 8.826 -0.674 0.654 -1.332 -0.918 C17 KP8 12 KP8 C18 C13 C 0 1 Y N N -14.203 8.781 -1.072 1.689 -1.348 -0.029 C18 KP8 13 KP8 C19 C14 C 0 1 Y N N -13.042 8.997 -0.334 2.934 -0.541 -0.095 C19 KP8 14 KP8 C20 C15 C 0 1 Y N N -13.047 8.918 1.050 3.904 -0.672 0.896 C20 KP8 15 KP8 C21 C16 C 0 1 Y N N -11.889 9.138 1.765 5.061 0.081 0.832 C21 KP8 16 KP8 C23 C17 C 0 1 Y N N -10.674 9.422 1.104 5.257 0.965 -0.218 C23 KP8 17 KP8 C25 C18 C 0 1 Y N N -10.678 9.478 -0.309 4.294 1.098 -1.206 C25 KP8 18 KP8 C27 C19 C 0 1 Y N N -11.866 9.245 -1.024 3.137 0.344 -1.151 C27 KP8 19 KP8 C30 C20 C 0 1 N N R -18.207 7.182 -1.049 -2.531 -2.997 -0.003 C30 KP8 20 KP8 F22 F1 F 0 1 N N N -11.866 9.103 3.080 6.002 -0.045 1.793 F22 KP8 21 KP8 F24 F2 F 0 1 N N N -9.574 9.632 1.775 6.390 1.700 -0.278 F24 KP8 22 KP8 F26 F3 F 0 1 N N N -9.522 9.710 -0.892 4.488 1.962 -2.227 F26 KP8 23 KP8 N16 N1 N 0 1 Y N N -16.262 8.514 -1.765 -0.254 -2.218 -0.451 N16 KP8 24 KP8 N28 N2 N 0 1 Y N N -14.197 8.420 -2.403 1.356 -2.242 0.919 N28 KP8 25 KP8 N29 N3 N 0 1 Y N N -15.408 8.231 -2.812 0.202 -2.735 0.636 N29 KP8 26 KP8 O01 O1 O 0 1 N N N -21.636 5.825 -0.662 -1.724 -0.535 2.713 O01 KP8 27 KP8 O04 O2 O 0 1 N N N -20.322 8.292 -0.938 -3.264 -0.710 0.269 O04 KP8 28 KP8 O14 O3 O 0 1 N N N -17.986 10.657 -2.481 -3.318 -1.614 -2.432 O14 KP8 29 KP8 O31 O4 O 0 1 N N N -17.897 7.493 0.327 -1.990 -4.119 0.698 O31 KP8 30 KP8 S06 S1 S 0 1 N N N -20.467 9.316 -3.426 -3.085 1.251 -1.515 S06 KP8 31 KP8 H022 H1 H 0 0 N N N -19.726 5.055 -0.546 -1.031 -2.388 2.121 H022 KP8 32 KP8 H021 H2 H 0 0 N N N -20.152 6.282 0.695 -0.771 -1.065 0.959 H021 KP8 33 KP8 H031 H3 H 0 0 N N N -19.860 6.811 -2.275 -3.514 -2.158 1.722 H031 KP8 34 KP8 H051 H4 H 0 0 N N N -20.366 10.330 -1.282 -1.420 0.071 -0.237 H051 KP8 35 KP8 H081 H5 H 0 0 N N N -22.681 11.231 -3.236 -3.921 4.001 -1.453 H081 KP8 36 KP8 H091 H6 H 0 0 N N N -25.147 10.841 -2.954 -3.864 5.691 0.334 H091 KP8 37 KP8 H101 H7 H 0 0 N N N -26.022 8.514 -2.742 -2.951 5.117 2.546 H101 KP8 38 KP8 H111 H8 H 0 0 N N N -24.460 6.587 -2.803 -2.095 2.851 2.980 H111 KP8 39 KP8 H121 H9 H 0 0 N N N -22.041 6.984 -3.066 -2.148 1.151 1.201 H121 KP8 40 KP8 H131 H10 H 0 0 N N N -18.123 9.948 -0.521 -1.372 -0.921 -2.494 H131 KP8 41 KP8 H151 H11 H 0 0 N N N -17.905 8.144 -2.983 -1.402 -3.329 -1.811 H151 KP8 42 KP8 H171 H12 H 0 0 N N N -15.855 9.063 0.317 0.574 -0.730 -1.811 H171 KP8 43 KP8 H201 H13 H 0 0 N N N -13.963 8.683 1.571 3.751 -1.361 1.714 H201 KP8 44 KP8 H271 H14 H 0 0 N N N -11.862 9.259 -2.104 2.389 0.444 -1.924 H271 KP8 45 KP8 H301 H15 H 0 0 N N N -17.713 6.251 -1.363 -3.472 -3.281 -0.474 H301 KP8 46 KP8 H011 H16 H 0 0 N N N -21.996 5.141 -0.109 -0.936 -0.260 3.202 H011 KP8 47 KP8 H141 H17 H 0 0 N N N -18.413 11.479 -2.268 -3.729 -0.867 -2.889 H141 KP8 48 KP8 H311 H18 H 0 0 N N N -18.206 6.791 0.888 -2.564 -4.460 1.397 H311 KP8 49 # # 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 KP8 S06 C07 SING N N 1 KP8 S06 C05 SING N N 2 KP8 C07 C08 DOUB Y N 3 KP8 C07 C12 SING Y N 4 KP8 C08 C09 SING Y N 5 KP8 C12 C11 DOUB Y N 6 KP8 C09 C10 DOUB Y N 7 KP8 C11 C10 SING Y N 8 KP8 N29 N28 DOUB Y N 9 KP8 N29 N16 SING Y N 10 KP8 O14 C13 SING N N 11 KP8 N28 C18 SING Y N 12 KP8 C15 N16 SING N N 13 KP8 C15 C13 SING N N 14 KP8 C15 C30 SING N N 15 KP8 N16 C17 SING Y N 16 KP8 C05 C13 SING N N 17 KP8 C05 O04 SING N N 18 KP8 C03 C30 SING N N 19 KP8 C03 O04 SING N N 20 KP8 C03 C02 SING N N 21 KP8 C18 C17 DOUB Y N 22 KP8 C18 C19 SING N N 23 KP8 C30 O31 SING N N 24 KP8 C27 C19 DOUB Y N 25 KP8 C27 C25 SING Y N 26 KP8 F26 C25 SING N N 27 KP8 O01 C02 SING N N 28 KP8 C19 C20 SING Y N 29 KP8 C25 C23 DOUB Y N 30 KP8 C20 C21 DOUB Y N 31 KP8 C23 C21 SING Y N 32 KP8 C23 F24 SING N N 33 KP8 C21 F22 SING N N 34 KP8 C02 H022 SING N N 35 KP8 C02 H021 SING N N 36 KP8 C03 H031 SING N N 37 KP8 C05 H051 SING N N 38 KP8 C08 H081 SING N N 39 KP8 C09 H091 SING N N 40 KP8 C10 H101 SING N N 41 KP8 C11 H111 SING N N 42 KP8 C12 H121 SING N N 43 KP8 C13 H131 SING N N 44 KP8 C15 H151 SING N N 45 KP8 C17 H171 SING N N 46 KP8 C20 H201 SING N N 47 KP8 C27 H271 SING N N 48 KP8 C30 H301 SING N N 49 KP8 O01 H011 SING N N 50 KP8 O14 H141 SING N N 51 KP8 O31 H311 SING N N 52 # # 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 KP8 InChI InChI 1.03 "InChI=1S/C20H18F3N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-26(25-24-14)17-18(28)15(9-27)30-20(19(17)29)31-11-4-2-1-3-5-11/h1-8,15,17-20,27-29H,9H2/t15-,17+,18+,19-,20-/m1/s1" KP8 InChIKey InChI 1.03 QOSVQZAABZLGFI-DABHTEOTSA-N KP8 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](Sc2ccccc2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4" KP8 SMILES CACTVS 3.385 "OC[CH]1O[CH](Sc2ccccc2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4" KP8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O" KP8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O" # _pdbx_chem_comp_identifier.comp_id KP8 _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 "(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-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 KP8 "Create component" 2019-06-13 EBI KP8 "Initial release" 2020-07-08 RCSB ##