data_H5Q # _chem_comp.id H5Q _chem_comp.name "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F4 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2019-01-18 _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 500.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5Q _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 6I77 _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 H5Q C10 C1 C 0 1 N N N -20.322 5.321 0.356 2.998 -2.701 -2.069 C10 H5Q 1 H5Q C17 C2 C 0 1 Y N N -14.176 8.283 -0.828 -2.895 -0.793 0.572 C17 H5Q 2 H5Q C21 C3 C 0 1 Y N N -11.564 8.974 1.962 -6.543 0.091 0.283 C21 H5Q 3 H5Q C01 C4 C 0 1 N N N -25.431 9.824 -5.823 9.339 0.819 0.249 C01 H5Q 4 H5Q C02 C5 C 0 1 Y N N -24.366 9.885 -4.775 7.847 1.031 0.297 C02 H5Q 5 H5Q C03 C6 C 0 1 Y N N -23.584 8.759 -4.472 7.332 2.314 0.279 C03 H5Q 6 H5Q C04 C7 C 0 1 Y N N -22.582 8.791 -3.482 5.966 2.512 0.322 C04 H5Q 7 H5Q C05 C8 C 0 1 Y N N -22.318 9.967 -2.738 5.109 1.420 0.384 C05 H5Q 8 H5Q C07 C9 C 0 1 N N S -20.007 8.502 -1.560 2.715 -0.024 0.513 C07 H5Q 9 H5Q C09 C10 C 0 1 N N R -19.700 6.266 -0.649 2.583 -2.064 -0.741 C09 H5Q 10 H5Q C12 C11 C 0 1 N N R -18.200 6.586 -0.451 1.058 -2.102 -0.611 C12 H5Q 11 H5Q C14 C12 C 0 1 N N S -17.692 7.610 -1.524 0.647 -1.410 0.692 C14 H5Q 12 H5Q C16 C13 C 0 1 Y N N -15.526 8.311 -0.431 -1.621 -0.440 0.233 C16 H5Q 13 H5Q C18 C14 C 0 1 Y N N -12.955 8.704 -0.115 -4.145 -0.082 0.202 C18 H5Q 14 H5Q C19 C15 C 0 1 Y N N -12.767 8.582 1.274 -5.380 -0.572 0.629 C19 H5Q 15 H5Q C23 C16 C 0 1 Y N N -10.426 9.486 1.307 -6.483 1.243 -0.493 C23 H5Q 16 H5Q C25 C17 C 0 1 Y N N -10.603 9.583 -0.086 -5.253 1.734 -0.920 C25 H5Q 17 H5Q C27 C18 C 0 1 Y N N -11.813 9.200 -0.751 -4.087 1.077 -0.572 C27 H5Q 18 H5Q C31 C19 C 0 1 N N R -18.500 8.912 -1.405 1.195 0.021 0.693 C31 H5Q 19 H5Q C33 C20 C 0 1 Y N N -23.101 11.096 -3.035 5.631 0.132 0.403 C33 H5Q 20 H5Q C34 C21 C 0 1 Y N N -24.106 11.049 -4.034 6.997 -0.059 0.353 C34 H5Q 21 H5Q F20 F1 F 0 1 N N N -13.774 8.117 1.950 -5.439 -1.694 1.379 F20 H5Q 22 H5Q F22 F2 F 0 1 N N N -11.508 8.817 3.283 -7.739 -0.383 0.696 F22 H5Q 23 H5Q F26 F3 F 0 1 N N N -9.584 10.060 -0.817 -5.198 2.853 -1.674 F26 H5Q 24 H5Q F28 F4 F 0 1 N N N -11.892 9.324 -2.062 -2.893 1.554 -0.987 F28 H5Q 25 H5Q N15 N1 N 0 1 Y N N -16.264 7.756 -1.489 -0.815 -1.374 0.788 N15 H5Q 26 H5Q N24 N2 N 0 1 N N N -9.248 9.865 1.957 -7.662 1.910 -0.847 N24 H5Q 27 H5Q N29 N3 N 0 1 Y N N -14.201 7.714 -2.122 -2.791 -1.917 1.303 N29 H5Q 28 H5Q N30 N4 N 0 1 Y N N -15.387 7.426 -2.496 -1.548 -2.226 1.414 N30 H5Q 29 H5Q O08 O1 O 0 1 N N N -20.426 7.543 -0.628 3.030 -0.707 -0.702 O08 H5Q 30 H5Q O11 O2 O 0 1 N N N -21.638 5.079 -0.052 4.423 -2.770 -2.139 O11 H5Q 31 H5Q O13 O3 O 0 1 N N N -17.981 7.020 0.818 0.468 -1.421 -1.720 O13 H5Q 32 H5Q O32 O4 O 0 1 N N N -18.099 9.736 -2.472 0.880 0.652 1.935 O32 H5Q 33 H5Q S06 S1 S 0 1 N N N -21.002 9.976 -1.461 3.366 1.668 0.441 S06 H5Q 34 H5Q H102 H1 H 0 0 N N N -19.758 4.377 0.383 2.581 -3.706 -2.136 H102 H5Q 35 H5Q H101 H2 H 0 0 N N N -20.317 5.780 1.356 2.622 -2.096 -2.895 H101 H5Q 36 H5Q H012 H3 H 0 0 N N N -26.381 9.515 -5.363 9.735 0.797 1.264 H012 H5Q 37 H5Q H013 H4 H 0 0 N N N -25.551 10.817 -6.282 9.556 -0.128 -0.246 H013 H5Q 38 H5Q H011 H5 H 0 0 N N N -25.144 9.096 -6.596 9.804 1.634 -0.305 H011 H5Q 39 H5Q H031 H6 H 0 0 N N N -23.756 7.841 -5.014 7.999 3.162 0.231 H031 H5Q 40 H5Q H041 H7 H 0 0 N N N -22.003 7.900 -3.286 5.565 3.514 0.308 H041 H5Q 41 H5Q H071 H8 H 0 0 N N N -20.147 8.119 -2.582 3.165 -0.551 1.354 H071 H5Q 42 H5Q H091 H9 H 0 0 N N N -19.813 5.819 -1.648 3.031 -2.618 0.084 H091 H5Q 43 H5Q H121 H10 H 0 0 N N N -17.647 5.650 -0.618 0.719 -3.138 -0.597 H121 H5Q 44 H5Q H141 H11 H 0 0 N N N -17.953 7.176 -2.500 1.055 -1.957 1.541 H141 H5Q 45 H5Q H161 H12 H 0 0 N N N -15.917 8.686 0.503 -1.318 0.412 -0.358 H161 H5Q 46 H5Q H311 H13 H 0 0 N N N -18.334 9.381 -0.424 0.748 0.583 -0.127 H311 H5Q 47 H5Q H331 H14 H 0 0 N N N -22.934 12.015 -2.493 4.967 -0.719 0.451 H331 H5Q 48 H5Q H341 H15 H 0 0 N N N -24.690 11.936 -4.231 7.403 -1.060 0.363 H341 H5Q 49 H5Q H241 H16 H 0 0 N N N -9.345 9.711 2.940 -8.520 1.569 -0.550 H241 H5Q 50 H5Q H242 H17 H 0 0 N N N -8.485 9.321 1.608 -7.621 2.714 -1.388 H242 H5Q 51 H5Q H111 H18 H 0 0 N N N -22.056 4.487 0.562 4.758 -3.164 -2.956 H111 H5Q 52 H5Q H131 H19 H 0 0 N N N -18.302 6.373 1.434 0.690 -1.803 -2.580 H131 H5Q 53 H5Q H321 H20 H 0 0 N N N -17.186 9.974 -2.363 1.202 1.561 2.007 H321 H5Q 54 # 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 H5Q C01 C02 SING N N 1 H5Q C02 C03 DOUB Y N 2 H5Q C02 C34 SING Y N 3 H5Q C03 C04 SING Y N 4 H5Q C34 C33 DOUB Y N 5 H5Q C04 C05 DOUB Y N 6 H5Q C33 C05 SING Y N 7 H5Q C05 S06 SING N N 8 H5Q N30 N29 DOUB Y N 9 H5Q N30 N15 SING Y N 10 H5Q O32 C31 SING N N 11 H5Q N29 C17 SING Y N 12 H5Q F28 C27 SING N N 13 H5Q C07 S06 SING N N 14 H5Q C07 C31 SING N N 15 H5Q C07 O08 SING N N 16 H5Q C14 N15 SING N N 17 H5Q C14 C31 SING N N 18 H5Q C14 C12 SING N N 19 H5Q N15 C16 SING Y N 20 H5Q C17 C16 DOUB Y N 21 H5Q C17 C18 SING N N 22 H5Q F26 C25 SING N N 23 H5Q C27 C18 DOUB Y N 24 H5Q C27 C25 SING Y N 25 H5Q C09 O08 SING N N 26 H5Q C09 C12 SING N N 27 H5Q C09 C10 SING N N 28 H5Q C12 O13 SING N N 29 H5Q C18 C19 SING Y N 30 H5Q C25 C23 DOUB Y N 31 H5Q O11 C10 SING N N 32 H5Q C19 F20 SING N N 33 H5Q C19 C21 DOUB Y N 34 H5Q C23 N24 SING N N 35 H5Q C23 C21 SING Y N 36 H5Q C21 F22 SING N N 37 H5Q C10 H102 SING N N 38 H5Q C10 H101 SING N N 39 H5Q C01 H012 SING N N 40 H5Q C01 H013 SING N N 41 H5Q C01 H011 SING N N 42 H5Q C03 H031 SING N N 43 H5Q C04 H041 SING N N 44 H5Q C07 H071 SING N N 45 H5Q C09 H091 SING N N 46 H5Q C12 H121 SING N N 47 H5Q C14 H141 SING N N 48 H5Q C16 H161 SING N N 49 H5Q C31 H311 SING N N 50 H5Q C33 H331 SING N N 51 H5Q C34 H341 SING N N 52 H5Q N24 H241 SING N N 53 H5Q N24 H242 SING N N 54 H5Q O11 H111 SING N N 55 H5Q O13 H131 SING N N 56 H5Q O32 H321 SING N N 57 # 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 H5Q InChI InChI 1.03 "InChI=1S/C21H20F4N4O4S/c1-8-2-4-9(5-3-8)34-21-20(32)18(19(31)11(7-30)33-21)29-6-10(27-28-29)12-13(22)15(24)17(26)16(25)14(12)23/h2-6,11,18-21,30-32H,7,26H2,1H3/t11-,18+,19+,20-,21+/m1/s1" H5Q InChIKey InChI 1.03 JCTFFZFGAUIBIH-WZZIOWGKSA-N H5Q SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)cc1" H5Q SMILES CACTVS 3.385 "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)cc1" H5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)N)F)F)O" H5Q SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)N)F)F)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 H5Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-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 H5Q "Create component" 2018-11-16 EBI H5Q "Initial release" 2019-01-23 RCSB #