data_6NR # _chem_comp.id 6NR _chem_comp.name "(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2016-06-17 _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 408.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NR _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 5JUW _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 6NR C4 C1 C 0 1 Y N N 18.140 61.610 -9.988 3.912 0.022 0.540 C4 6NR 1 6NR C5 C2 C 0 1 Y N N 16.851 62.004 -10.414 4.468 -1.194 0.111 C5 6NR 2 6NR C6 C3 C 0 1 Y N N 15.883 60.976 -10.526 5.805 -1.472 0.422 C6 6NR 3 6NR N1 N1 N 0 1 Y N N 16.235 59.719 -10.183 6.493 -0.568 1.114 N1 6NR 4 6NR C7 C4 C 0 1 Y N N 16.903 63.425 -10.577 3.398 -1.899 -0.611 C7 6NR 5 6NR C8 C5 C 0 1 Y N N 18.186 63.817 -10.279 2.305 -1.085 -0.567 C8 6NR 6 6NR N3 N2 N 0 1 Y N N 18.510 60.361 -9.679 4.682 0.866 1.225 N3 6NR 7 6NR OXT O1 O 0 1 N N N 26.686 63.490 -2.607 -8.467 -1.096 1.023 OXT 6NR 8 6NR C C6 C 0 1 N N N 25.482 63.399 -2.724 -7.540 -1.597 0.432 C 6NR 9 6NR O O2 O 0 1 N N N 24.634 64.058 -2.016 -7.337 -2.922 0.502 O 6NR 10 6NR CA C7 C 0 1 N N S 24.871 62.443 -3.780 -6.611 -0.734 -0.383 CA 6NR 11 6NR N N3 N 0 1 N N N 23.575 61.921 -3.300 -7.275 0.538 -0.699 N 6NR 12 6NR CB C8 C 0 1 N N N 24.715 63.161 -5.153 -5.337 -0.458 0.418 CB 6NR 13 6NR CG C9 C 0 1 N N N 23.786 64.371 -5.128 -4.343 0.312 -0.454 CG 6NR 14 6NR SD S1 S 0 1 N N N 23.720 65.171 -6.766 -2.832 0.639 0.496 SD 6NR 15 6NR "C5'" C10 C 0 1 N N N 21.983 65.001 -7.274 -1.795 1.543 -0.686 "C5'" 6NR 16 6NR "C4'" C11 C 0 1 N N S 21.864 63.725 -8.084 -0.461 1.898 -0.026 "C4'" 6NR 17 6NR "C3'" C12 C 0 1 N N S 22.486 63.740 -9.495 0.405 2.744 -0.986 "C3'" 6NR 18 6NR "O3'" O3 O 0 1 N N N 23.429 62.680 -9.640 0.290 4.133 -0.671 "O3'" 6NR 19 6NR "C2'" C13 C 0 1 N N R 21.273 63.529 -10.426 1.845 2.245 -0.730 "C2'" 6NR 20 6NR "O2'" O4 O 0 1 N N N 21.604 62.762 -11.569 2.667 3.310 -0.248 "O2'" 6NR 21 6NR "O4'" O5 O 0 1 N N N 20.459 63.422 -8.267 0.313 0.703 0.217 "O4'" 6NR 22 6NR "C1'" C14 C 0 1 N N R 20.340 62.762 -9.507 1.678 1.157 0.354 "C1'" 6NR 23 6NR N9 N4 N 0 1 Y N N 18.937 62.729 -9.914 2.610 0.052 0.114 N9 6NR 24 6NR C2 C15 C 0 1 Y N N 17.496 59.493 -9.792 5.933 0.563 1.500 C2 6NR 25 6NR CN C16 C 0 1 N N N 15.793 64.284 -10.870 3.486 -3.185 -1.236 CN 6NR 26 6NR NN N5 N 0 1 N N N 14.880 64.931 -11.095 3.556 -4.205 -1.731 NN 6NR 27 6NR N6 N6 N 0 1 N N N 14.661 61.174 -11.022 6.394 -2.658 0.019 N6 6NR 28 6NR H1 H1 H 0 1 N N N 18.550 64.833 -10.325 1.345 -1.308 -1.007 H1 6NR 29 6NR H2 H2 H 0 1 N N N 25.098 64.614 -1.401 -7.959 -3.434 1.036 H2 6NR 30 6NR H3 H3 H 0 1 N N N 25.565 61.601 -3.917 -6.354 -1.250 -1.308 H3 6NR 31 6NR H4 H4 H 0 1 N N N 23.704 61.466 -2.419 -8.085 0.387 -1.282 H4 6NR 32 6NR H5 H5 H 0 1 N N N 22.930 62.678 -3.193 -7.524 1.035 0.143 H5 6NR 33 6NR H7 H7 H 0 1 N N N 24.316 62.436 -5.877 -5.583 0.135 1.299 H7 6NR 34 6NR H8 H8 H 0 1 N N N 25.710 63.497 -5.481 -4.891 -1.403 0.729 H8 6NR 35 6NR H9 H9 H 0 1 N N N 24.157 65.095 -4.388 -4.097 -0.281 -1.335 H9 6NR 36 6NR H10 H10 H 0 1 N N N 22.775 64.043 -4.846 -4.788 1.257 -0.764 H10 6NR 37 6NR H11 H11 H 0 1 N N N 21.686 65.864 -7.888 -1.613 0.919 -1.561 H11 6NR 38 6NR H12 H12 H 0 1 N N N 21.337 64.943 -6.386 -2.304 2.457 -0.991 H12 6NR 39 6NR H13 H13 H 0 1 N N N 22.337 62.911 -7.515 -0.631 2.437 0.906 H13 6NR 40 6NR H14 H14 H 0 1 N N N 22.944 64.720 -9.693 0.116 2.563 -2.021 H14 6NR 41 6NR H15 H15 H 0 1 N N N 24.166 62.829 -9.059 0.814 4.711 -1.243 H15 6NR 42 6NR H16 H16 H 0 1 N N N 20.832 64.500 -10.696 2.267 1.817 -1.640 H16 6NR 43 6NR H17 H17 H 0 1 N N N 22.187 63.262 -12.128 2.805 4.022 -0.889 H17 6NR 44 6NR H18 H18 H 0 1 N N N 20.713 61.731 -9.418 1.838 1.581 1.345 H18 6NR 45 6NR H19 H19 H 0 1 N N N 17.727 58.470 -9.532 6.526 1.270 2.060 H19 6NR 46 6NR H20 H20 H 0 1 N N N 14.172 60.303 -11.062 5.881 -3.308 -0.485 H20 6NR 47 6NR H21 H21 H 0 1 N N N 14.162 61.810 -10.434 7.321 -2.838 0.242 H21 6NR 48 # 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 6NR "O2'" "C2'" SING N N 1 6NR NN CN TRIP N N 2 6NR N6 C6 SING N N 3 6NR CN C7 SING N N 4 6NR C7 C5 SING Y N 5 6NR C7 C8 DOUB Y N 6 6NR C6 C5 DOUB Y N 7 6NR C6 N1 SING Y N 8 6NR "C2'" "C1'" SING N N 9 6NR "C2'" "C3'" SING N N 10 6NR C5 C4 SING Y N 11 6NR C8 N9 SING Y N 12 6NR N1 C2 DOUB Y N 13 6NR C4 N9 SING Y N 14 6NR C4 N3 DOUB Y N 15 6NR N9 "C1'" SING N N 16 6NR C2 N3 SING Y N 17 6NR "O3'" "C3'" SING N N 18 6NR "C1'" "O4'" SING N N 19 6NR "C3'" "C4'" SING N N 20 6NR "O4'" "C4'" SING N N 21 6NR "C4'" "C5'" SING N N 22 6NR "C5'" SD SING N N 23 6NR SD CG SING N N 24 6NR CB CG SING N N 25 6NR CB CA SING N N 26 6NR CA N SING N N 27 6NR CA C SING N N 28 6NR C OXT DOUB N N 29 6NR C O SING N N 30 6NR C8 H1 SING N N 31 6NR O H2 SING N N 32 6NR CA H3 SING N N 33 6NR N H4 SING N N 34 6NR N H5 SING N N 35 6NR CB H7 SING N N 36 6NR CB H8 SING N N 37 6NR CG H9 SING N N 38 6NR CG H10 SING N N 39 6NR "C5'" H11 SING N N 40 6NR "C5'" H12 SING N N 41 6NR "C4'" H13 SING N N 42 6NR "C3'" H14 SING N N 43 6NR "O3'" H15 SING N N 44 6NR "C2'" H16 SING N N 45 6NR "O2'" H17 SING N N 46 6NR "C1'" H18 SING N N 47 6NR C2 H19 SING N N 48 6NR N6 H20 SING N N 49 6NR N6 H21 SING N N 50 # 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 6NR InChI InChI 1.03 "InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1" 6NR InChIKey InChI 1.03 XLTWYAYAFLGUEQ-OPYVMVOTSA-N 6NR SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O" 6NR SMILES CACTVS 3.385 "N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O" 6NR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)C#N" 6NR SMILES "OpenEye OEToolkits" 2.0.4 "c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)C#N" # 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 6NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6NR "Create component" 2016-05-11 RCSB 6NR "Initial release" 2016-06-22 RCSB #