data_NRI
# 
_chem_comp.id                                    NRI 
_chem_comp.name                                  "PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL) ESTER" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C5 H12 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-03 
_chem_comp.pdbx_modified_date                    2009-02-18 
_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                        197.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NRI 
_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        1DIZ 
_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 
NRI P      P      P 0 1 N N N 27.739 42.023 128.967 -2.447 -0.014 -0.043 P      NRI 1  
NRI O1P    O1P    O 0 1 N N N 27.175 40.713 129.389 -2.590 -0.591 -1.398 O1P    NRI 2  
NRI O2P    O2P    O 0 1 N N N 29.065 42.054 128.313 -2.888 1.534  -0.069 O2P    NRI 3  
NRI O3P    O3P    O 0 1 N Y N 28.044 42.979 130.178 -3.386 -0.822 0.986  O3P    NRI 4  
NRI "O5'"  "O5'"  O 0 1 N N N 26.662 42.815 128.057 -0.912 -0.127 0.430  "O5'"  NRI 5  
NRI "C2'"  "C2'"  C 0 1 N N N 23.242 43.966 126.208 3.598  -0.379 -0.748 "C2'"  NRI 6  
NRI "C5'"  "C5'"  C 0 1 N N N 26.323 43.797 127.699 0.177  0.397  -0.332 "C5'"  NRI 7  
NRI "C4'"  "C4'"  C 0 1 N N R 25.466 44.531 126.736 1.492  0.120  0.400  "C4'"  NRI 8  
NRI "C3'"  "C3'"  C 0 1 N N R 24.075 44.847 127.109 2.669  0.786  -0.342 "C3'"  NRI 9  
NRI "C6'"  "C6'"  C 0 1 N N N 25.514 43.884 125.397 1.808  -1.391 0.380  "C6'"  NRI 10 
NRI "N1'"  "N1'"  N 0 1 N N N 24.189 43.443 125.209 3.283  -1.462 0.218  "N1'"  NRI 11 
NRI "O3'"  "O3'"  O 0 1 N N N 23.435 46.024 126.574 3.356  1.689  0.526  "O3'"  NRI 12 
NRI HOP2   HOP2   H 0 0 N N N 28.953 42.061 127.370 -2.820 1.977  0.788  HOP2   NRI 13 
NRI HOP3   HOP3   H 0 0 N N N 28.105 42.469 130.977 -4.327 -0.797 0.763  HOP3   NRI 14 
NRI "H2'" "H2'1" H 0 0 N N N 22.777 43.148 126.777 3.379  -0.702 -1.766 "H2'1" NRI 15 
NRI "H2''" "H2'2" H 0 0 N N N 22.414 44.520 125.741 4.642  -0.081 -0.659 "H2'2" NRI 16 
NRI "H5'" "H5'1" H 0 0 N N N 25.876 44.167 128.633 0.199  -0.081 -1.312 "H5'1" NRI 17 
NRI "H5''" "H5'2" H 0 0 N N N 27.189 43.877 127.025 0.050  1.473  -0.456 "H5'2" NRI 18 
NRI "H4'"  "H4'"  H 0 1 N N N 25.931 45.528 126.733 1.437  0.483  1.426  "H4'"  NRI 19 
NRI "H3'"  "H3'"  H 0 1 N N N 24.122 44.830 128.208 2.310  1.310  -1.228 "H3'"  NRI 20 
NRI "H6'" "H6'1" H 0 0 N N N 25.821 44.593 124.614 1.506  -1.855 1.318  "H6'1" NRI 21 
NRI "H6''" "H6'2" H 0 0 N N N 26.251 43.069 125.339 1.310  -1.873 -0.462 "H6'2" NRI 22 
NRI "HN1'" "HN'1" H 0 0 N N N 24.183 42.445 125.269 3.564  -2.362 -0.143 "HN'1" NRI 23 
NRI "HO3'" "HO'3" H 0 0 N Y N 23.294 46.653 127.272 4.133  2.104  0.127  "HO'3" NRI 24 
# 
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 
NRI P     O1P    DOUB N N 1  
NRI P     O2P    SING N N 2  
NRI P     O3P    SING N N 3  
NRI P     "O5'"  SING N N 4  
NRI O2P   HOP2   SING N N 5  
NRI O3P   HOP3   SING N N 6  
NRI "O5'" "C5'"  SING N N 7  
NRI "C2'" "C3'"  SING N N 8  
NRI "C2'" "N1'"  SING N N 9  
NRI "C2'" "H2'" SING N N 10 
NRI "C2'" "H2''" SING N N 11 
NRI "C5'" "C4'"  SING N N 12 
NRI "C5'" "H5'" SING N N 13 
NRI "C5'" "H5''" SING N N 14 
NRI "C4'" "C3'"  SING N N 15 
NRI "C4'" "C6'"  SING N N 16 
NRI "C4'" "H4'"  SING N N 17 
NRI "C3'" "O3'"  SING N N 18 
NRI "C3'" "H3'"  SING N N 19 
NRI "C6'" "N1'"  SING N N 20 
NRI "C6'" "H6'" SING N N 21 
NRI "C6'" "H6''" SING N N 22 
NRI "N1'" "HN1'" SING N N 23 
NRI "O3'" "HO3'" SING N N 24 
# 
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 
NRI SMILES           ACDLabs              10.04 O=P(OCC1CNCC1O)(O)O                                                                          
NRI InChI            InChI                1.02b InChI=1/C5H12NO5P/c7-5-2-6-1-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/t4-,5+/m1/s1/f/h8-9H 
NRI InChIKey         InChI                1.02b DZBMWXHITVAZTC-KJODQWFCDK                                                                    
NRI SMILES_CANONICAL CACTVS               3.341 O[C@H]1CNC[C@@H]1CO[P](O)(O)=O                                                               
NRI SMILES           CACTVS               3.341 O[CH]1CNC[CH]1CO[P](O)(O)=O                                                                  
NRI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H](CN1)O)COP(=O)(O)O                                                             
NRI SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(CN1)O)COP(=O)(O)O                                                                      
# 
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 
NRI "SYSTEMATIC NAME" ACDLabs              10.04 "[(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate" 
NRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate" 
# 
