data_0G0 # _chem_comp.id 0G0 _chem_comp.name "1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 F N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-10 _chem_comp.pdbx_modified_date 2012-11-16 _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 343.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0G0 _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 4G90 _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 0G0 C4 C4 C 0 1 N N N 34.779 -4.418 12.478 4.717 -0.837 0.606 C4 DRG 1 0G0 C5 C5 C 0 1 N N N 35.822 -4.252 13.375 4.343 -0.863 -0.761 C5 DRG 2 0G0 C6 C6 C 0 1 N N N 36.539 -3.069 13.328 3.442 0.036 -1.213 C6 DRG 3 0G0 C7 C7 C 0 1 N N N 37.040 -0.979 12.445 1.930 1.929 -0.835 C7 DRG 4 0G0 C8 C8 C 0 1 Y N N 36.723 0.438 12.664 0.541 1.361 -0.697 C8 DRG 5 0G0 C9 C9 C 0 1 Y N N 36.841 1.173 13.931 -0.315 1.558 0.333 C9 DRG 6 0G0 N1 N1 N 0 1 N N N 36.188 -2.088 12.442 2.908 0.954 -0.346 N1 DRG 7 0G0 N3 N3 N 0 1 N N N 34.483 -3.418 11.587 4.164 0.079 1.426 N3 DRG 8 0G0 O2 O2 O 0 1 N N N 34.858 -1.383 10.722 2.782 1.787 1.701 O2 DRG 9 0G0 C2 C2 C 0 1 N N N 35.176 -2.270 11.545 3.272 0.967 0.949 C2 DRG 10 0G0 O4 O4 O 0 1 N N N 34.046 -5.603 12.503 5.527 -1.638 1.037 O4 DRG 11 0G0 F5A F5A F 0 1 N N N 36.121 -5.193 14.236 4.881 -1.775 -1.601 F5A DRG 12 0G0 N5 N5 N 0 1 Y N N 36.394 1.384 11.706 -0.090 0.568 -1.569 N5 DRG 13 0G0 N6 N6 N 0 1 Y N N 36.255 2.558 12.301 -1.258 0.288 -1.109 N6 DRG 14 0G0 N7 N7 N 0 1 Y N N 36.491 2.476 13.607 -1.435 0.861 0.030 N7 DRG 15 0G0 "C1'" "C1'" C 0 1 N N R 36.484 3.550 14.591 -2.641 0.773 0.857 "C1'" DRG 16 0G0 "O4'" "O4'" O 0 1 N N N 36.270 4.760 13.933 -2.899 -0.599 1.226 "O4'" DRG 17 0G0 "C4'" "C4'" C 0 1 N N S 37.541 5.247 13.437 -3.496 -1.202 0.057 "C4'" DRG 18 0G0 "C5'" "C5'" C 0 1 N N N 37.505 6.748 13.307 -4.273 -2.462 0.446 "C5'" DRG 19 0G0 "O5'" "O5'" O 0 1 N N N 38.799 7.276 13.050 -3.361 -3.458 0.913 "O5'" DRG 20 0G0 "C3'" "C3'" C 0 1 N N R 38.594 4.681 14.399 -4.458 -0.126 -0.494 "C3'" DRG 21 0G0 "O3'" "O3'" O 0 1 N N N 39.713 4.128 13.725 -4.450 -0.133 -1.923 "O3'" DRG 22 0G0 "C2'" "C2'" C 0 1 N N R 37.838 3.666 15.283 -3.882 1.203 0.044 "C2'" DRG 23 0G0 "O2'" "O2'" O 0 1 N N N 37.635 4.182 16.590 -4.833 1.855 0.888 "O2'" DRG 24 0G0 H1 H1 H 0 1 N N N 37.377 -2.920 13.992 3.145 0.032 -2.251 H1 DRG 25 0G0 H2 H2 H 0 1 N N N 37.787 -1.213 13.217 2.130 2.149 -1.884 H2 DRG 26 0G0 H3 H3 H 0 1 N N N 37.518 -1.001 11.454 2.008 2.846 -0.250 H3 DRG 27 0G0 H4 H4 H 0 1 N N N 37.134 0.786 14.896 -0.140 2.151 1.218 H4 DRG 28 0G0 H5 H5 H 0 1 N N N 33.725 -3.549 10.947 4.412 0.100 2.363 H5 DRG 29 0G0 H6 H6 H 0 1 N N N 35.706 3.367 15.347 -2.537 1.394 1.746 H6 DRG 30 0G0 H7 H7 H 0 1 N N N 37.726 4.818 12.441 -2.730 -1.440 -0.680 H7 DRG 31 0G0 H8 H8 H 0 1 N N N 37.122 7.180 14.243 -4.984 -2.221 1.236 H8 DRG 32 0G0 H9 H9 H 0 1 N N N 36.836 7.020 12.477 -4.810 -2.840 -0.424 H9 DRG 33 0G0 H10 H10 H 0 1 N N N 38.746 8.221 12.973 -3.785 -4.286 1.177 H10 DRG 34 0G0 H11 H11 H 0 1 N N N 38.931 5.502 15.048 -5.467 -0.286 -0.116 H11 DRG 35 0G0 H12 H12 H 0 1 N N N 40.333 3.793 14.362 -5.037 0.524 -2.323 H12 DRG 36 0G0 H13 H13 H 0 1 N N N 38.358 2.697 15.290 -3.592 1.855 -0.780 H13 DRG 37 0G0 H14 H14 H 0 1 N N N 37.169 3.542 17.115 -5.633 2.146 0.429 H14 DRG 38 # 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 0G0 O2 C2 DOUB N N 1 0G0 C2 N3 SING N N 2 0G0 C2 N1 SING N N 3 0G0 N3 C4 SING N N 4 0G0 N5 N6 DOUB Y N 5 0G0 N5 C8 SING Y N 6 0G0 N6 N7 SING Y N 7 0G0 N1 C7 SING N N 8 0G0 N1 C6 SING N N 9 0G0 C7 C8 SING N N 10 0G0 C4 O4 DOUB N N 11 0G0 C4 C5 SING N N 12 0G0 C8 C9 DOUB Y N 13 0G0 "O5'" "C5'" SING N N 14 0G0 "C5'" "C4'" SING N N 15 0G0 C6 C5 DOUB N N 16 0G0 C5 F5A SING N N 17 0G0 "C4'" "O4'" SING N N 18 0G0 "C4'" "C3'" SING N N 19 0G0 N7 C9 SING Y N 20 0G0 N7 "C1'" SING N N 21 0G0 "O3'" "C3'" SING N N 22 0G0 "O4'" "C1'" SING N N 23 0G0 "C3'" "C2'" SING N N 24 0G0 "C1'" "C2'" SING N N 25 0G0 "C2'" "O2'" SING N N 26 0G0 C6 H1 SING N N 27 0G0 C7 H2 SING N N 28 0G0 C7 H3 SING N N 29 0G0 C9 H4 SING N N 30 0G0 N3 H5 SING N N 31 0G0 "C1'" H6 SING N N 32 0G0 "C4'" H7 SING N N 33 0G0 "C5'" H8 SING N N 34 0G0 "C5'" H9 SING N N 35 0G0 "O5'" H10 SING N N 36 0G0 "C3'" H11 SING N N 37 0G0 "O3'" H12 SING N N 38 0G0 "C2'" H13 SING N N 39 0G0 "O2'" H14 SING N N 40 # 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 0G0 SMILES ACDLabs 12.01 "FC1=CN(C(=O)NC1=O)Cc2nnn(c2)C3OC(C(O)C3O)CO" 0G0 InChI InChI 1.03 "InChI=1S/C12H14FN5O6/c13-6-3-17(12(23)14-10(6)22)1-5-2-18(16-15-5)11-9(21)8(20)7(4-19)24-11/h2-3,7-9,11,19-21H,1,4H2,(H,14,22,23)/t7-,8-,9+,11+/m0/s1" 0G0 InChIKey InChI 1.03 MGDQWTKSRPEJPQ-WYOJIJJFSA-N 0G0 SMILES_CANONICAL CACTVS 3.370 "OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=C(F)C(=O)NC3=O)nn2" 0G0 SMILES CACTVS 3.370 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=C(F)C(=O)NC3=O)nn2" 0G0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=C(C(=O)NC3=O)F" 0G0 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=C(C(=O)NC3=O)F" # 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 0G0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine" 0G0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-fluoranyl-1-[[1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,3-triazol-4-yl]methyl]pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0G0 "Create component" 2012-08-10 RCSB 0G0 "Initial release" 2012-11-16 RCSB #