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 
# 
