data_5US # _chem_comp.id 5US _chem_comp.name "3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-03 _chem_comp.pdbx_modified_date 2016-12-02 _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 403.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5US _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 5F3F _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 5US C10 C1 C 0 1 N N S -0.969 8.356 9.337 4.449 0.061 1.611 C10 5US 1 5US C13 C2 C 0 1 N N R -3.044 7.293 7.586 3.605 -1.001 -0.936 C13 5US 2 5US C15 C3 C 0 1 N N N -3.529 6.140 6.712 3.438 -2.196 -1.877 C15 5US 3 5US C20 C4 C 0 1 Y N N -8.620 8.019 11.708 -3.116 1.071 -0.176 C20 5US 4 5US C21 C5 C 0 1 Y N N -9.175 9.078 12.308 -3.723 2.193 -0.740 C21 5US 5 5US C22 C6 C 0 1 Y N N -10.627 9.007 12.785 -5.088 2.213 -0.949 C22 5US 6 5US C24 C7 C 0 1 Y N N -10.698 6.671 11.939 -5.267 -0.005 -0.033 C24 5US 7 5US C26 C8 C 0 1 N N N -11.541 5.405 11.744 -6.096 -1.170 0.342 C26 5US 8 5US C01 C9 C 0 1 N N N -4.972 10.787 9.727 1.326 3.326 -0.483 C01 5US 9 5US C02 C10 C 0 1 Y N N -5.356 9.461 10.312 0.488 2.134 -0.100 C02 5US 10 5US C03 C11 C 0 1 Y N N -6.657 9.267 10.715 -0.875 2.155 -0.308 C03 5US 11 5US C04 C12 C 0 1 Y N N -7.151 8.117 11.261 -1.650 1.052 0.047 C04 5US 12 5US C05 C13 C 0 1 Y N N -6.211 7.057 11.411 -1.043 -0.069 0.612 C05 5US 13 5US C06 C14 C 0 1 Y N N -4.847 7.238 10.988 0.320 -0.084 0.818 C06 5US 14 5US C07 C15 C 0 1 Y N N -4.414 8.454 10.428 1.090 1.014 0.458 C07 5US 15 5US O08 O1 O 0 1 N N N -3.096 8.743 10.001 2.434 0.995 0.657 O08 5US 16 5US C09 C16 C 0 1 N N R -2.214 7.678 9.846 2.987 -0.190 1.234 C09 5US 17 5US C11 C17 C 0 1 N N S -1.274 8.972 7.993 5.248 0.376 0.342 C11 5US 18 5US C12 C18 C 0 1 N N S -1.798 7.945 7.021 5.093 -0.783 -0.647 C12 5US 19 5US O14 O2 O 0 1 N N N -2.712 6.784 8.859 2.916 -1.259 0.289 O14 5US 20 5US O16 O3 O 0 1 N N N -2.514 5.109 6.731 2.062 -2.329 -2.238 O16 5US 21 5US O17 O4 O 0 1 N N N -2.031 8.570 5.750 5.774 -0.468 -1.863 O17 5US 22 5US O18 O5 O 0 1 N N N -0.080 9.562 7.464 6.628 0.542 0.675 O18 5US 23 5US O19 O6 O 0 1 N N N 0.079 7.394 9.257 4.988 -1.104 2.238 O19 5US 24 5US C23 C19 C 0 1 Y N N -11.331 7.864 12.598 -5.862 1.125 -0.599 C23 5US 25 5US C25 C20 C 0 1 Y N N -9.401 6.744 11.514 -3.890 -0.028 0.184 C25 5US 26 5US O27 O7 O 0 1 N N N -12.763 5.538 11.771 -5.576 -2.152 0.834 O27 5US 27 5US N28 N1 N 0 1 N N N -11.008 4.056 11.528 -7.427 -1.144 0.137 N28 5US 28 5US C29 C21 C 0 1 N N N -9.611 3.731 11.474 -8.249 -2.299 0.508 C29 5US 29 5US H101 H1 H 0 0 N N N -0.690 9.157 10.038 4.509 0.905 2.298 H101 5US 30 5US H131 H2 H 0 0 N N N -3.843 8.045 7.664 3.191 -0.108 -1.405 H131 5US 31 5US H151 H3 H 0 0 N N N -3.685 6.492 5.682 4.036 -2.038 -2.775 H151 5US 32 5US H152 H4 H 0 0 N N N -4.474 5.741 7.110 3.771 -3.104 -1.374 H152 5US 33 5US H211 H5 H 0 0 N N N -8.600 9.980 12.455 -3.123 3.048 -1.015 H211 5US 34 5US H221 H6 H 0 0 N N N -11.086 9.858 13.265 -5.552 3.085 -1.386 H221 5US 35 5US H013 H7 H 0 0 N N N -5.124 10.766 8.638 1.662 3.218 -1.515 H013 5US 36 5US H011 H8 H 0 0 N N N -5.596 11.577 10.169 0.731 4.235 -0.388 H011 5US 37 5US H012 H9 H 0 0 N N N -3.913 10.991 9.945 2.192 3.389 0.176 H012 5US 38 5US H031 H10 H 0 0 N N N -7.343 10.091 10.589 -1.342 3.025 -0.746 H031 5US 39 5US H051 H11 H 0 0 N N N -6.522 6.117 11.842 -1.641 -0.925 0.888 H051 5US 40 5US H061 H12 H 0 0 N N N -4.144 6.426 11.102 0.790 -0.952 1.255 H061 5US 41 5US H091 H13 H 0 0 N N N -2.011 7.164 10.797 2.422 -0.456 2.128 H091 5US 42 5US H111 H14 H 0 0 N N N -2.041 9.749 8.129 4.869 1.294 -0.109 H111 5US 43 5US H121 H15 H 0 0 N N N -1.031 7.165 6.902 5.517 -1.689 -0.215 H121 5US 44 5US H161 H16 H 0 0 N N N -2.794 4.378 6.192 1.881 -3.068 -2.835 H161 5US 45 5US H171 H17 H 0 0 N N N -1.225 8.963 5.437 6.723 -0.317 -1.754 H171 5US 46 5US H181 H18 H 0 0 N N N 0.252 10.209 8.075 6.798 1.257 1.303 H181 5US 47 5US H191 H19 H 0 0 N N N 0.242 7.030 10.119 4.526 -1.364 3.047 H191 5US 48 5US H231 H20 H 0 0 N N N -12.358 7.810 12.926 -6.928 1.145 -0.768 H231 5US 49 5US H251 H21 H 0 0 N N N -8.937 5.891 11.041 -3.424 -0.899 0.622 H251 5US 50 5US H281 H22 H 0 0 N N N -11.664 3.310 11.410 -7.842 -0.360 -0.257 H281 5US 51 5US H291 H23 H 0 0 N N N -9.492 2.651 11.302 -7.915 -3.175 -0.047 H291 5US 52 5US H293 H24 H 0 0 N N N -9.137 4.288 10.653 -8.151 -2.486 1.577 H293 5US 53 5US H292 H25 H 0 0 N N N -9.134 4.005 12.426 -9.293 -2.094 0.269 H292 5US 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 5US O17 C12 SING N N 1 5US C15 O16 SING N N 2 5US C15 C13 SING N N 3 5US C12 C13 SING N N 4 5US C12 C11 SING N N 5 5US O18 C11 SING N N 6 5US C13 O14 SING N N 7 5US C11 C10 SING N N 8 5US O14 C09 SING N N 9 5US O19 C10 SING N N 10 5US C10 C09 SING N N 11 5US C01 C02 SING N N 12 5US C09 O08 SING N N 13 5US O08 C07 SING N N 14 5US C02 C07 DOUB Y N 15 5US C02 C03 SING Y N 16 5US C07 C06 SING Y N 17 5US C03 C04 DOUB Y N 18 5US C06 C05 DOUB Y N 19 5US C04 C05 SING Y N 20 5US C04 C20 SING N N 21 5US C29 N28 SING N N 22 5US C25 C20 DOUB Y N 23 5US C25 C24 SING Y N 24 5US N28 C26 SING N N 25 5US C20 C21 SING Y N 26 5US C26 O27 DOUB N N 27 5US C26 C24 SING N N 28 5US C24 C23 DOUB Y N 29 5US C21 C22 DOUB Y N 30 5US C23 C22 SING Y N 31 5US C10 H101 SING N N 32 5US C13 H131 SING N N 33 5US C15 H151 SING N N 34 5US C15 H152 SING N N 35 5US C21 H211 SING N N 36 5US C22 H221 SING N N 37 5US C01 H013 SING N N 38 5US C01 H011 SING N N 39 5US C01 H012 SING N N 40 5US C03 H031 SING N N 41 5US C05 H051 SING N N 42 5US C06 H061 SING N N 43 5US C09 H091 SING N N 44 5US C11 H111 SING N N 45 5US C12 H121 SING N N 46 5US O16 H161 SING N N 47 5US O17 H171 SING N N 48 5US O18 H181 SING N N 49 5US O19 H191 SING N N 50 5US C23 H231 SING N N 51 5US C25 H251 SING N N 52 5US N28 H281 SING N N 53 5US C29 H291 SING N N 54 5US C29 H293 SING N N 55 5US C29 H292 SING N N 56 # 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 5US InChI InChI 1.03 "InChI=1S/C21H25NO7/c1-11-8-13(12-4-3-5-14(9-12)20(27)22-2)6-7-15(11)28-21-19(26)18(25)17(24)16(10-23)29-21/h3-9,16-19,21,23-26H,10H2,1-2H3,(H,22,27)/t16-,17-,18+,19+,21+/m1/s1" 5US InChIKey InChI 1.03 LECOXVSYFKTZFV-AGRFSFNASA-N 5US SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2" 5US SMILES CACTVS 3.385 "CNC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(C)c2" 5US SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3cccc(c3)C(=O)NC" 5US SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1OC2C(C(C(C(O2)CO)O)O)O)c3cccc(c3)C(=O)NC" # 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 5US "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5US "Create component" 2015-12-03 RCSB 5US "Initial release" 2016-12-07 RCSB #