data_0NP # _chem_comp.id 0NP _chem_comp.name "2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 F N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2012-03-23 _chem_comp.pdbx_modified_date 2013-03-22 _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 272.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NP _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 4EAD _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 0NP C2 C2 C 0 1 N N N 30.585 -14.590 -3.654 -1.876 -0.275 0.735 C2 0NP 1 0NP O2 O2 O 0 1 N N N 29.356 -14.507 -3.839 -1.075 -0.681 1.555 O2 0NP 2 0NP C6 C6 C 0 1 N N N 32.727 -13.573 -3.745 -2.334 0.517 -1.437 C6 0NP 3 0NP N19 N19 N 0 1 N N N 29.107 -7.561 -3.329 3.911 2.710 0.749 N19 0NP 4 0NP N18 N18 N 1 1 N N N 29.540 -8.511 -4.030 3.592 1.735 0.288 N18 0NP 5 0NP "N3'" "N3'" N 0 1 N N N 29.958 -9.480 -4.757 3.274 0.761 -0.173 "N3'" 0NP 6 0NP "C3'" "C3'" C 0 1 N N R 31.337 -9.935 -4.720 2.100 0.055 0.345 "C3'" 0NP 7 0NP "C4'" "C4'" C 0 1 N N S 31.503 -10.658 -6.044 1.879 -1.266 -0.426 "C4'" 0NP 8 0NP "C5'" "C5'" C 0 1 N N N 32.908 -10.489 -6.608 2.453 -2.445 0.362 "C5'" 0NP 9 0NP "O5'" "O5'" O 0 1 N N N 33.874 -10.695 -5.575 2.277 -3.649 -0.387 "O5'" 0NP 10 0NP "O4'" "O4'" O 0 1 N N N 31.229 -12.044 -5.806 0.444 -1.390 -0.542 "O4'" 0NP 11 0NP "C2'" "C2'" C 0 1 N N R 31.340 -11.040 -3.692 0.815 0.868 0.072 "C2'" 0NP 12 0NP "F2'" "F2'" F 0 1 N N N 30.524 -10.723 -2.648 1.121 2.059 -0.595 "F2'" 0NP 13 0NP "C1'" "C1'" C 0 1 N N R 30.826 -12.249 -4.455 -0.030 -0.057 -0.831 "C1'" 0NP 14 0NP N1 N1 N 0 1 N N N 31.412 -13.485 -3.941 -1.452 0.063 -0.496 N1 0NP 15 0NP N3 N3 N 0 1 N N N 31.113 -15.721 -3.182 -3.176 -0.175 1.071 N3 0NP 16 0NP C5 C5 C 0 1 N N N 33.266 -14.752 -3.256 -3.642 0.637 -1.125 C5 0NP 17 0NP C4 C4 C 0 1 N N N 32.430 -15.824 -2.978 -4.077 0.273 0.173 C4 0NP 18 0NP O4 O4 O 0 1 N N N 32.912 -16.885 -2.535 -5.253 0.363 0.475 O4 0NP 19 0NP H1 H1 H 0 1 N N N 33.368 -12.732 -3.966 -1.985 0.790 -2.422 H1 0NP 20 0NP H2 H2 H 0 1 N N N 28.167 -7.317 -3.568 3.559 3.546 0.406 H2 0NP 21 0NP H3 H3 H 0 1 N N N 32.086 -9.149 -4.541 2.211 -0.138 1.412 H3 0NP 22 0NP H4 H4 H 0 1 N N N 30.780 -10.249 -6.765 2.336 -1.209 -1.414 H4 0NP 23 0NP H5 H5 H 0 1 N N N 33.070 -11.224 -7.411 3.516 -2.280 0.539 H5 0NP 24 0NP H6 H6 H 0 1 N N N 33.019 -9.472 -7.014 1.934 -2.531 1.316 H6 0NP 25 0NP H7 H7 H 0 1 N N N 34.748 -10.588 -5.932 2.618 -4.439 0.053 H7 0NP 26 0NP H8 H8 H 0 1 N N N 32.371 -11.230 -3.359 0.291 1.078 1.004 H8 0NP 27 0NP H9 H9 H 0 1 N N N 29.729 -12.289 -4.378 0.132 0.184 -1.882 H9 0NP 28 0NP H10 H10 H 0 1 N N N 30.518 -16.499 -2.979 -3.466 -0.426 1.962 H10 0NP 29 0NP H11 H11 H 0 1 N N N 34.330 -14.836 -3.092 -4.348 1.005 -1.854 H11 0NP 30 # 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 0NP "C5'" "C4'" SING N N 1 0NP "C5'" "O5'" SING N N 2 0NP "C4'" "O4'" SING N N 3 0NP "C4'" "C3'" SING N N 4 0NP "O4'" "C1'" SING N N 5 0NP "N3'" "C3'" SING N N 6 0NP "N3'" N18 DOUB N N 7 0NP "C3'" "C2'" SING N N 8 0NP "C1'" N1 SING N N 9 0NP "C1'" "C2'" SING N N 10 0NP N18 N19 DOUB N N 11 0NP N1 C6 SING N N 12 0NP N1 C2 SING N N 13 0NP O2 C2 DOUB N N 14 0NP C6 C5 DOUB N N 15 0NP "C2'" "F2'" SING N N 16 0NP C2 N3 SING N N 17 0NP C5 C4 SING N N 18 0NP N3 C4 SING N N 19 0NP C4 O4 DOUB N N 20 0NP C6 H1 SING N N 21 0NP N19 H2 SING N N 22 0NP "C3'" H3 SING N N 23 0NP "C4'" H4 SING N N 24 0NP "C5'" H5 SING N N 25 0NP "C5'" H6 SING N N 26 0NP "O5'" H7 SING N N 27 0NP "C2'" H8 SING N N 28 0NP "C1'" H9 SING N N 29 0NP N3 H10 SING N N 30 0NP C5 H11 SING N N 31 # 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 0NP SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1)C2OC(C(\N=[N+]=[N@H])C2F)CO" 0NP InChI InChI 1.03 "InChI=1S/C9H10FN5O4/c10-6-7(13-14-11)4(3-16)19-8(6)15-2-1-5(17)12-9(15)18/h1-2,4,6-8,11,16H,3H2/p+1/t4-,6-,7-,8-/m1/s1" 0NP InChIKey InChI 1.03 YRIDFNZYEULFDH-XVFCMESISA-O 0NP SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H]([C@H](F)[C@@H]1N=[N+]=N)N2C=CC(=O)NC2=O" 0NP SMILES CACTVS 3.370 "OC[CH]1O[CH]([CH](F)[CH]1N=[N+]=N)N2C=CC(=O)NC2=O" 0NP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)N=[N+]=N)F" 0NP SMILES "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)N=[N+]=N)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 0NP "SYSTEMATIC NAME" ACDLabs 12.01 "2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine" 0NP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "azanylidene-[(2S,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-2-(hydroxymethyl)oxolan-3-yl]imino-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0NP "Create component" 2012-03-23 RCSB 0NP "Modify name" 2012-05-15 RCSB 0NP "Modify formula" 2012-05-15 RCSB 0NP "Other modification" 2012-05-22 RCSB 0NP "Initial release" 2013-03-27 RCSB #