data_6U0 # _chem_comp.id 6U0 _chem_comp.name "[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-22 _chem_comp.pdbx_modified_date 2016-07-15 _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 437.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6U0 _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 5KI6 _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 6U0 OP3 O1 O 0 1 N N N -18.911 31.667 31.393 -6.738 -2.875 -0.284 OP3 6U0 1 6U0 P P1 P 0 1 N N N -18.578 30.994 30.082 -5.183 -2.930 0.127 P 6U0 2 6U0 OP1 O2 O 0 1 N N N -18.468 29.497 30.315 -5.012 -3.811 1.464 OP1 6U0 3 6U0 OP2 O3 O 0 1 N N N -17.397 31.719 29.473 -4.403 -3.544 -0.971 OP2 6U0 4 6U0 "O5'" O4 O 0 1 N N N -19.783 31.227 29.071 -4.645 -1.437 0.397 "O5'" 6U0 5 6U0 "C5'" C1 C 0 1 N N N -21.109 30.820 29.387 -4.565 -0.442 -0.626 "C5'" 6U0 6 6U0 "C4'" C2 C 0 1 N N R -22.064 31.221 28.291 -4.015 0.857 -0.032 "C4'" 6U0 7 6U0 "O4'" O5 O 0 1 N N N -21.948 30.285 27.184 -2.621 0.701 0.313 "O4'" 6U0 8 6U0 "C3'" C3 C 0 1 N N S -23.545 31.246 28.678 -4.036 1.983 -1.089 "C3'" 6U0 9 6U0 "O3'" O6 O 0 1 N N N -24.171 32.374 28.070 -5.187 2.812 -0.915 "O3'" 6U0 10 6U0 "C2'" C4 C 0 1 N N R -24.085 29.964 28.052 -2.743 2.781 -0.813 "C2'" 6U0 11 6U0 "O2'" O7 O 0 1 N N N -25.466 29.984 27.759 -3.053 4.131 -0.461 "O2'" 6U0 12 6U0 "C1'" C5 C 0 1 N N S -23.238 29.873 26.791 -2.093 2.043 0.378 "C1'" 6U0 13 6U0 C14 C6 C 0 1 Y N N -23.232 28.476 26.302 -0.593 2.025 0.229 C14 6U0 14 6U0 C15 C7 C 0 1 Y N N -22.631 27.404 26.922 0.317 2.412 1.153 C15 6U0 15 6U0 N16 N1 N 0 1 Y N N -22.870 26.285 26.136 1.532 2.223 0.588 N16 6U0 16 6U0 C17 C8 C 0 1 N N N -22.440 24.952 26.408 2.825 2.504 1.217 C17 6U0 17 6U0 C18 C9 C 0 1 Y N N -23.225 24.022 25.488 3.680 1.264 1.184 C18 6U0 18 6U0 C19 C10 C 0 1 Y N N -22.978 23.753 24.152 3.661 0.253 2.078 C19 6U0 19 6U0 N20 N2 N 0 1 Y N N -23.954 22.855 23.712 4.560 -0.662 1.698 N20 6U0 20 6U0 C21 C11 C 0 1 Y N N -24.786 22.582 24.772 5.146 -0.261 0.593 C21 6U0 21 6U0 C22 C12 C 0 1 Y N N -26.000 21.659 24.758 6.199 -0.994 -0.144 C22 6U0 22 6U0 C23 C13 C 0 1 Y N N -27.227 22.199 24.878 6.654 -2.227 0.326 C23 6U0 23 6U0 C24 C14 C 0 1 Y N N -28.454 21.308 24.861 7.635 -2.906 -0.366 C24 6U0 24 6U0 C25 C15 C 0 1 Y N N -28.316 19.974 24.729 8.169 -2.367 -1.523 C25 6U0 25 6U0 C26 C16 C 0 1 Y N N -26.937 19.366 24.594 7.722 -1.145 -1.994 C26 6U0 26 6U0 C27 C17 C 0 1 Y N N -25.841 20.160 24.607 6.737 -0.459 -1.315 C27 6U0 27 6U0 N28 N3 N 0 1 Y N N -24.337 23.309 25.869 4.618 0.946 0.240 N28 6U0 28 6U0 N29 N4 N 0 1 Y N N -23.621 26.677 25.053 1.356 1.752 -0.597 N29 6U0 29 6U0 N30 N5 N 0 1 Y N N -23.836 28.030 25.159 0.100 1.617 -0.840 N30 6U0 30 6U0 H1 H1 H 0 1 N N N -18.310 32.388 31.541 -7.310 -2.483 0.390 H1 6U0 31 6U0 H2 H2 H 0 1 N N N -17.615 29.193 30.028 -5.317 -4.725 1.374 H2 6U0 32 6U0 H3 H3 H 0 1 N N N -21.419 31.297 30.329 -3.902 -0.789 -1.418 H3 6U0 33 6U0 H4 H4 H 0 1 N N N -21.133 29.727 29.505 -5.558 -0.262 -1.036 H4 6U0 34 6U0 H5 H5 H 0 1 N N N -21.786 32.226 27.941 -4.594 1.148 0.844 H5 6U0 35 6U0 H6 H6 H 0 1 N N N -23.667 31.233 29.771 -4.018 1.563 -2.095 H6 6U0 36 6U0 H7 H7 H 0 1 N N N -23.834 33.172 28.460 -5.250 3.536 -1.553 H7 6U0 37 6U0 H8 H8 H 0 1 N N N -23.842 29.116 28.709 -2.085 2.756 -1.682 H8 6U0 38 6U0 H9 H9 H 0 1 N N N -25.961 30.041 28.568 -3.516 4.622 -1.153 H9 6U0 39 6U0 H10 H10 H 0 1 N N N -23.651 30.541 26.021 -2.376 2.517 1.318 H10 6U0 40 6U0 H11 H11 H 0 1 N N N -22.076 27.429 27.848 0.115 2.796 2.142 H11 6U0 41 6U0 H12 H12 H 0 1 N N N -22.642 24.699 27.459 3.326 3.305 0.673 H12 6U0 42 6U0 H13 H13 H 0 1 N N N -21.362 24.857 26.208 2.667 2.810 2.251 H13 6U0 43 6U0 H14 H14 H 0 1 N N N -22.175 24.163 23.557 3.028 0.194 2.951 H14 6U0 44 6U0 H16 H16 H 0 1 N N N -27.338 23.268 24.986 6.238 -2.649 1.229 H16 6U0 45 6U0 H17 H17 H 0 1 N N N -29.438 21.742 24.955 7.988 -3.860 -0.004 H17 6U0 46 6U0 H18 H18 H 0 1 N N N -29.190 19.339 24.720 8.937 -2.903 -2.062 H18 6U0 47 6U0 H19 H19 H 0 1 N N N -26.827 18.297 24.487 8.140 -0.732 -2.900 H19 6U0 48 6U0 H20 H20 H 0 1 N N N -24.857 19.726 24.510 6.390 0.495 -1.683 H20 6U0 49 6U0 H21 H21 H 0 1 N N N -24.752 23.313 26.779 4.859 1.477 -0.536 H21 6U0 50 # 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 6U0 N20 C19 SING Y N 1 6U0 N20 C21 DOUB Y N 2 6U0 C19 C18 DOUB Y N 3 6U0 C26 C27 DOUB Y N 4 6U0 C26 C25 SING Y N 5 6U0 C27 C22 SING Y N 6 6U0 C25 C24 DOUB Y N 7 6U0 C22 C21 SING N N 8 6U0 C22 C23 DOUB Y N 9 6U0 C21 N28 SING Y N 10 6U0 C24 C23 SING Y N 11 6U0 N29 N30 DOUB Y N 12 6U0 N29 N16 SING Y N 13 6U0 N30 C14 SING Y N 14 6U0 C18 N28 SING Y N 15 6U0 C18 C17 SING N N 16 6U0 N16 C17 SING N N 17 6U0 N16 C15 SING Y N 18 6U0 C14 "C1'" SING N N 19 6U0 C14 C15 DOUB Y N 20 6U0 "C1'" "O4'" SING N N 21 6U0 "C1'" "C2'" SING N N 22 6U0 "O4'" "C4'" SING N N 23 6U0 "O2'" "C2'" SING N N 24 6U0 "C2'" "C3'" SING N N 25 6U0 "O3'" "C3'" SING N N 26 6U0 "C4'" "C3'" SING N N 27 6U0 "C4'" "C5'" SING N N 28 6U0 "O5'" "C5'" SING N N 29 6U0 "O5'" P SING N N 30 6U0 OP2 P DOUB N N 31 6U0 P OP1 SING N N 32 6U0 P OP3 SING N N 33 6U0 OP3 H1 SING N N 34 6U0 OP1 H2 SING N N 35 6U0 "C5'" H3 SING N N 36 6U0 "C5'" H4 SING N N 37 6U0 "C4'" H5 SING N N 38 6U0 "C3'" H6 SING N N 39 6U0 "O3'" H7 SING N N 40 6U0 "C2'" H8 SING N N 41 6U0 "O2'" H9 SING N N 42 6U0 "C1'" H10 SING N N 43 6U0 C15 H11 SING N N 44 6U0 C17 H12 SING N N 45 6U0 C17 H13 SING N N 46 6U0 C19 H14 SING N N 47 6U0 C23 H16 SING N N 48 6U0 C24 H17 SING N N 49 6U0 C25 H18 SING N N 50 6U0 C26 H19 SING N N 51 6U0 C27 H20 SING N N 52 6U0 N28 H21 SING N N 53 # 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 6U0 InChI InChI 1.03 "InChI=1S/C17H20N5O7P/c23-14-13(9-28-30(25,26)27)29-16(15(14)24)12-8-22(21-20-12)7-11-6-18-17(19-11)10-4-2-1-3-5-10/h1-6,8,13-16,23-24H,7,9H2,(H,18,19)(H2,25,26,27)/t13-,14-,15-,16+/m1/s1" 6U0 InChIKey InChI 1.03 HRAVXYOMHLIWKD-FPCVCCKLSA-N 6U0 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cn(Cc3[nH]c(nc3)c4ccccc4)nn2" 6U0 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2cn(Cc3[nH]c(nc3)c4ccccc4)nn2" 6U0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2[nH]c(cn2)Cn3cc(nn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O" 6U0 SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)c2[nH]c(cn2)Cn3cc(nn3)C4C(C(C(O4)COP(=O)(O)O)O)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 6U0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6U0 "Create component" 2016-06-22 RCSB 6U0 "Initial release" 2016-07-20 RCSB #