data_91T # _chem_comp.id 91T _chem_comp.name "[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N2 O16 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-31 _chem_comp.pdbx_modified_date 2017-06-23 _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 566.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91T _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 5NKL _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 91T N N1 N 1 1 N N N 18.311 -20.603 -5.303 5.984 2.385 1.667 N 91T 1 91T C C1 C 0 1 Y N N 18.921 -19.471 -5.907 5.236 1.205 1.177 C 91T 2 91T O O1 O 0 1 N N N 17.918 -21.507 -6.031 7.085 2.242 2.169 O 91T 3 91T C1 C2 C 0 1 Y N N 19.321 -18.322 -5.293 5.660 -0.071 1.229 C1 91T 4 91T C10 C3 C 0 1 N N N 17.366 -20.059 -8.859 3.591 3.104 -0.968 C10 91T 5 91T C11 C4 C 0 1 N N S 17.583 -19.215 -10.108 2.303 3.881 -1.336 C11 91T 6 91T C12 C5 C 0 1 N N R 18.895 -19.785 -10.629 1.194 3.176 -0.532 C12 91T 7 91T C13 C6 C 0 1 N N N 19.667 -18.898 -11.579 0.118 2.647 -1.482 C13 91T 8 91T C2 C7 C 0 1 Y N N 19.801 -17.438 -6.293 4.642 -0.878 0.655 C2 91T 9 91T C3 C8 C 0 1 N N N 20.232 -16.087 -6.126 4.668 -2.301 0.503 C3 91T 10 91T C4 C9 C 0 1 N N N 20.542 -14.933 -6.050 4.690 -3.468 0.379 C4 91T 11 91T C5 C10 C 0 1 N N N 20.720 -13.480 -6.091 4.717 -4.932 0.222 C5 91T 12 91T C6 C11 C 0 1 N N R 22.046 -12.991 -5.517 3.421 -5.398 -0.443 C6 91T 13 91T C7 C12 C 0 1 N N N 22.809 -12.177 -6.538 3.394 -6.927 -0.492 C7 91T 14 91T C8 C13 C 0 1 Y N N 19.695 -18.076 -7.455 3.635 -0.041 0.278 C8 91T 15 91T C9 C14 C 0 1 N N R 18.784 -20.270 -8.340 3.193 2.431 0.370 C9 91T 16 91T N1 N2 N 0 1 Y N N 19.147 -19.327 -7.264 3.999 1.230 0.603 N1 91T 17 91T O1 O2 O -1 1 N N N 18.215 -20.621 -4.070 5.502 3.498 1.563 O1 91T 18 91T O10 O3 O 0 1 N N N 15.786 -16.820 -11.508 -3.745 -1.754 -0.282 O10 91T 19 91T O11 O4 O 0 1 N N N 16.606 -14.780 -12.676 -5.281 -0.106 1.074 O11 91T 20 91T O12 O5 O 0 1 N N N 18.307 -14.351 -14.511 -7.875 0.183 0.758 O12 91T 21 91T O13 O6 O 0 1 N N N 17.646 -12.497 -13.015 -6.847 -2.082 1.188 O13 91T 22 91T O14 O7 O 0 1 N N N 15.987 -13.357 -14.616 -6.901 -0.454 3.115 O14 91T 23 91T O15 O8 O 0 1 N N N 19.666 -20.052 -9.439 1.806 2.082 0.171 O15 91T 24 91T O2 O9 O 0 1 N N N 22.825 -14.130 -5.130 3.353 -4.877 -1.772 O2 91T 25 91T O3 O10 O 0 1 N N N 22.037 -11.156 -7.152 2.134 -7.365 -1.006 O3 91T 26 91T O4 O11 O 0 1 N N N 16.547 -19.429 -11.074 2.415 5.250 -0.941 O4 91T 27 91T O5 O12 O 0 1 N N N 19.983 -17.664 -10.910 -0.961 2.099 -0.723 O5 91T 28 91T O6 O13 O 0 1 N N N 20.454 -15.184 -10.573 -3.083 2.591 -2.195 O6 91T 29 91T O7 O14 O 0 1 N N N 20.058 -16.116 -12.886 -1.861 0.387 -2.344 O7 91T 30 91T O8 O15 O 0 1 N N N 18.142 -16.060 -11.213 -3.210 0.821 -0.255 O8 91T 31 91T O9 O16 O 0 1 N N N 17.392 -17.119 -13.384 -5.240 -0.088 -1.449 O9 91T 32 91T P P1 P 0 1 N N N 19.718 -16.190 -11.365 -2.270 1.451 -1.400 P 91T 33 91T P1 P2 P 0 1 N N N 16.964 -16.276 -12.265 -4.388 -0.278 -0.254 P1 91T 34 91T P2 P3 P 0 1 N N N 17.188 -13.757 -13.755 -6.728 -0.646 1.526 P2 91T 35 91T H4 H1 H 0 1 N N N 19.280 -18.120 -4.233 6.600 -0.417 1.631 H4 91T 36 91T H13 H2 H 0 1 N N N 16.750 -19.523 -8.121 3.824 2.356 -1.726 H13 91T 37 91T H12 H3 H 0 1 N N N 16.889 -21.018 -9.108 4.429 3.786 -0.826 H12 91T 38 91T H2 H4 H 0 1 N N N 17.695 -18.152 -9.847 2.105 3.806 -2.405 H2 91T 39 91T H3 H5 H 0 1 N N N 18.678 -20.734 -11.141 0.750 3.874 0.178 H3 91T 40 91T H15 H6 H 0 1 N N N 20.596 -19.402 -11.882 -0.252 3.464 -2.102 H15 91T 41 91T H16 H7 H 0 1 N N N 19.055 -18.690 -12.469 0.545 1.872 -2.119 H16 91T 42 91T H5 H8 H 0 1 N N N 20.659 -13.155 -7.140 5.567 -5.215 -0.399 H5 91T 43 91T H6 H9 H 0 1 N N N 19.905 -13.017 -5.516 4.812 -5.400 1.202 H6 91T 44 91T H H10 H 0 1 N N N 21.840 -12.360 -4.640 2.567 -5.038 0.132 H 91T 45 91T H8 H11 H 0 1 N N N 23.667 -11.707 -6.035 4.194 -7.284 -1.140 H8 91T 46 91T H9 H12 H 0 1 N N N 23.171 -12.857 -7.323 3.534 -7.326 0.512 H9 91T 47 91T H11 H13 H 0 1 N N N 19.995 -17.672 -8.411 2.708 -0.335 -0.193 H11 91T 48 91T H1 H14 H 0 1 N N N 18.880 -21.303 -7.973 3.300 3.130 1.199 H1 91T 49 91T H21 H16 H 0 1 N N N 19.089 -13.827 -14.384 -7.857 1.134 0.933 H21 91T 50 91T H7 H19 H 0 1 N N N 23.655 -13.839 -4.770 4.082 -5.157 -2.341 H7 91T 51 91T H10 H20 H 0 1 N N N 22.574 -10.686 -7.779 2.047 -8.326 -1.066 H10 91T 52 91T H14 H21 H 0 1 N N N 16.711 -18.890 -11.839 3.136 5.727 -1.374 H14 91T 53 91T H22 H22 H 0 1 N N N 21.008 -14.670 -11.149 -3.383 3.322 -1.637 H22 91T 54 91T H20 H28 H 0 1 N N N 15.804 -12.433 -14.495 -7.752 -0.758 3.458 H20 91T 55 91T H24 H25 H 0 1 N N N 15.512 -17.643 -11.896 -3.173 -1.948 0.474 H24 91T 56 # 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 91T N C SING N N 1 91T N O DOUB N N 2 91T N O1 SING N N 3 91T C C1 DOUB Y N 4 91T C N1 SING Y N 5 91T C1 C2 SING Y N 6 91T C10 C11 SING N N 7 91T C10 C9 SING N N 8 91T C11 C12 SING N N 9 91T C11 O4 SING N N 10 91T C12 C13 SING N N 11 91T C12 O15 SING N N 12 91T C13 O5 SING N N 13 91T C2 C3 SING N N 14 91T C2 C8 DOUB Y N 15 91T C3 C4 TRIP N N 16 91T C4 C5 SING N N 17 91T C5 C6 SING N N 18 91T C6 C7 SING N N 19 91T C6 O2 SING N N 20 91T C7 O3 SING N N 21 91T C8 N1 SING Y N 22 91T C9 N1 SING N N 23 91T C9 O15 SING N N 24 91T O10 P1 SING N N 25 91T O11 P1 SING N N 26 91T O11 P2 SING N N 27 91T O12 P2 SING N N 28 91T O13 P2 DOUB N N 29 91T O14 P2 SING N N 30 91T O5 P SING N N 31 91T O6 P SING N N 32 91T O7 P DOUB N N 33 91T O8 P SING N N 34 91T O8 P1 SING N N 35 91T O9 P1 DOUB N N 36 91T C1 H4 SING N N 37 91T C10 H13 SING N N 38 91T C10 H12 SING N N 39 91T C11 H2 SING N N 40 91T C12 H3 SING N N 41 91T C13 H15 SING N N 42 91T C13 H16 SING N N 43 91T C5 H5 SING N N 44 91T C5 H6 SING N N 45 91T C6 H SING N N 46 91T C7 H8 SING N N 47 91T C7 H9 SING N N 48 91T C8 H11 SING N N 49 91T C9 H1 SING N N 50 91T O12 H21 SING N N 51 91T O14 H20 SING N N 52 91T O2 H7 SING N N 53 91T O3 H10 SING N N 54 91T O4 H14 SING N N 55 91T O6 H22 SING N N 56 91T O10 H24 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 91T InChI InChI 1.03 "InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1" 91T InChIKey InChI 1.03 JIVPAQSXWIKFCI-GFQSEFKGSA-N 91T SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O" 91T SMILES CACTVS 3.385 "OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O" 91T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cn(c1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@H](CO)O" 91T SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CCC(CO)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 91T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen 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 91T "Create component" 2017-03-31 RCSB 91T "Initial release" 2017-06-28 RCSB #