data_2DF
# 
_chem_comp.id                                    2DF 
_chem_comp.name                                  "N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FORMAMIDE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C6 H12 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-24 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        241.136 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     2DF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OSR 
_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 
2DF P      P    P 0 1 N N N 9.795  2.818  3.055  6.400  1.685  0.524  P      2DF 1  
2DF O1P    O1P  O 0 1 N N N 10.477 3.886  2.289  6.992  3.020  0.180  O1P    2DF 2  
2DF O2P    O2P  O 0 1 N N N 9.139  3.152  4.337  7.021  0.426  -0.280 O2P    2DF 3  
2DF O3P    O3P  O 0 1 N Y N ?      ?      ?      6.553  1.249  2.073  O3P    2DF 4  
2DF "O5'"  O5*  O 0 1 N N N 10.882 1.651  3.369  4.807  1.557  0.268  "O5'"  2DF 5  
2DF "C5'"  C5*  C 0 1 N N N 12.057 1.451  2.596  4.172  0.325  0.569  "C5'"  2DF 6  
2DF "C4'"  C4*  C 0 1 N N R 11.762 0.696  1.297  2.692  0.445  0.250  "C4'"  2DF 7  
2DF "O4'"  O4*  O 0 1 N N N 12.953 0.601  0.522  2.523  0.722  -1.151 "O4'"  2DF 8  
2DF "C1'"  C1*  C 0 1 N N R 12.884 -0.578 -0.251 1.407  -0.038 -1.638 "C1'"  2DF 9  
2DF N1     N1   N 0 1 N N N 14.219 -1.004 -0.651 1.898  -1.016 -2.572 N1     2DF 10 
2DF C2     C2   C 0 1 N N N 14.507 -1.572 -1.831 1.175  -1.464 -3.658 C2     2DF 11 
2DF O2     O2   O 0 1 N N N 13.672 -1.787 -2.706 0.048  -1.127 -3.998 O2     2DF 12 
2DF "C3'"  C3*  C 0 1 N N S 11.279 -0.739 1.561  1.910  -0.829 0.525  "C3'"  2DF 13 
2DF "C2'"  C2*  C 0 1 N N N 12.272 -1.577 0.741  0.748  -0.678 -0.431 "C2'"  2DF 14 
2DF "O3'"  O3*  O 0 1 N N N 9.946  -0.929 1.120  1.469  -0.911 1.864  "O3'"  2DF 15 
2DF HOP2   2HOP H 0 0 N N N 8.701  2.466  4.828  7.996  0.328  -0.328 HOP2   2DF 16 
2DF HOP3   3HOP H 0 0 N N N -0.437 -0.685 0.491  7.429  1.331  2.506  HOP3   2DF 17 
2DF "H5'1" 1H5* H 0 0 N N N 12.539 2.405  2.375  4.627  -0.466 -0.033 "H5'1" 2DF 18 
2DF "H5'2" 2H5* H 0 0 N N N 12.756 0.857  3.186  4.315  0.100  1.628  "H5'2" 2DF 19 
2DF "H4'"  H4*  H 0 1 N N N 11.017 1.254  0.740  2.281  1.291  0.813  "H4'"  2DF 20 
2DF "H1'"  H1*  H 0 1 N N N 12.268 -0.392 -1.148 0.725  0.620  -2.184 "H1'"  2DF 21 
2DF H1     H1   H 0 1 N N N 14.962 -0.869 0.018  2.831  -1.397 -2.423 H1     2DF 22 
2DF H2     H2   H 0 1 N N N 15.541 -1.843 -2.008 1.752  -2.209 -4.230 H2     2DF 23 
2DF "H3'"  H3*  H 0 1 N N N 11.353 -0.986 2.626  2.495  -1.724 0.283  "H3'"  2DF 24 
2DF "H2'1" 1H2* H 0 0 N N N 13.000 -1.951 1.469  0.242  -1.625 -0.643 "H2'1" 2DF 25 
2DF "H2'2" 2H2* H 0 0 N N N 11.837 -2.426 0.212  -0.000 0.000  0.000  "H2'2" 2DF 26 
2DF H3T    H3T  H 0 1 N Y N 9.647  -1.816 1.283  1.038  -0.065 2.078  H3T    2DF 27 
# 
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 
2DF P     O1P    DOUB N N 1  
2DF P     O2P    SING N N 2  
2DF P     O3P    SING N N 3  
2DF P     "O5'"  SING N N 4  
2DF O2P   HOP2   SING N N 5  
2DF O3P   HOP3   SING N N 6  
2DF "O5'" "C5'"  SING N N 7  
2DF "C5'" "C4'"  SING N N 8  
2DF "C5'" "H5'1" SING N N 9  
2DF "C5'" "H5'2" SING N N 10 
2DF "C4'" "O4'"  SING N N 11 
2DF "C4'" "C3'"  SING N N 12 
2DF "C4'" "H4'"  SING N N 13 
2DF "O4'" "C1'"  SING N N 14 
2DF "C1'" N1     SING N N 15 
2DF "C1'" "C2'"  SING N N 16 
2DF "C1'" "H1'"  SING N N 17 
2DF N1    C2     SING N N 18 
2DF N1    H1     SING N N 19 
2DF C2    O2     DOUB N N 20 
2DF C2    H2     SING N N 21 
2DF "C3'" "C2'"  SING N N 22 
2DF "C3'" "O3'"  SING N N 23 
2DF "C3'" "H3'"  SING N N 24 
2DF "C2'" "H2'1" SING N N 25 
2DF "C2'" "H2'2" SING N N 26 
2DF "O3'" H3T    SING N N 27 
# 
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 
2DF SMILES           ACDLabs              10.04 "O=CNC1OC(C(O)C1)COP(=O)(O)O"                                                                                  
2DF SMILES_CANONICAL CACTVS               3.341 "O[C@H]1C[C@H](NC=O)O[C@@H]1CO[P](O)(O)=O"                                                                     
2DF SMILES           CACTVS               3.341 "O[CH]1C[CH](NC=O)O[CH]1CO[P](O)(O)=O"                                                                         
2DF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1NC=O)COP(=O)(O)O)O"                                                                     
2DF SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1NC=O)COP(=O)(O)O)O"                                                                                  
2DF InChI            InChI                1.03  "InChI=1S/C6H12NO7P/c8-3-7-6-1-4(9)5(14-6)2-13-15(10,11)12/h3-6,9H,1-2H2,(H,7,8)(H2,10,11,12)/t4-,5+,6+/m0/s1" 
2DF InChIKey         InChI                1.03  CLIXLSFJUCMEGR-KVQBGUIXSA-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 
2DF "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-N-formyl-5-O-phosphono-beta-D-erythro-pentofuranosylamine           
2DF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-formamido-3-hydroxy-oxolan-2-yl]methyl dihydrogen 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 
2DF "Create component"  2003-03-24 RCSB 
2DF "Modify descriptor" 2011-06-04 RCSB 
# 
