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 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 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 1 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 1 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 1 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 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" NRI InChI InChI 1.03 "InChI=1S/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" NRI InChIKey InChI 1.03 DZBMWXHITVAZTC-UHNVWZDZSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NRI "Create component" 1999-12-03 RCSB NRI "Modify descriptor" 2011-06-04 RCSB #