data_NR1 # _chem_comp.id NR1 _chem_comp.name "(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium" _chem_comp.type "DNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C5 H13 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-09-14 _chem_comp.pdbx_modified_date 2015-09-18 _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 198.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NR1 _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 5DPK _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 NR1 P P1 P 0 1 N N N 10.014 -2.248 9.579 2.464 0.016 -0.042 P NR1 1 NR1 OP1 O1 O 0 1 N N N 8.692 -2.186 10.255 2.918 -1.528 -0.018 OP1 NR1 2 NR1 OP2 O2 O 0 1 N N N 10.164 -3.070 8.353 2.606 0.550 -1.415 OP2 NR1 3 NR1 "O5'" O3 O 0 1 N N N 10.429 -0.749 9.230 0.927 0.132 0.423 "O5'" NR1 4 NR1 "C2'" C1 C 0 1 N N N 13.951 1.053 6.887 -3.570 0.359 -0.772 "C2'" NR1 5 NR1 "C5'" C2 C 0 1 N N N 11.798 -0.315 9.344 -0.156 -0.425 -0.325 "C5'" NR1 6 NR1 "C4'" C3 C 0 1 N N R 12.537 -0.550 8.046 -1.474 -0.135 0.395 "C4'" NR1 7 NR1 "C3'" C4 C 0 1 N N R 13.950 0.037 8.009 -2.649 -0.805 -0.348 "C3'" NR1 8 NR1 "C6'" C5 C 0 1 N N N 11.759 0.108 6.905 -1.785 1.376 0.357 "C6'" NR1 9 NR1 "N1'" N1 N 1 1 N N N 12.809 0.665 6.019 -3.259 1.452 0.185 "N1'" NR1 10 NR1 "O3'" O4 O 0 1 N N N 14.901 -0.994 7.722 -3.345 -1.696 0.525 "O3'" NR1 11 NR1 O1 O5 O 0 1 N Y N 11.134 -2.617 10.658 3.394 0.864 0.963 O1 NR1 12 NR1 H1 H1 H 0 1 N N N 8.067 -2.721 9.779 2.851 -1.944 0.853 H1 NR1 13 NR1 "H2''" H2 H 0 0 N N N 14.896 1.009 6.326 -3.344 0.671 -1.792 "H2''" NR1 14 NR1 "H2'" H3 H 0 1 N N N 13.807 2.069 7.284 -4.616 0.065 -0.689 "H2'" NR1 15 NR1 "H5'" H4 H 0 1 N N N 12.291 -0.880 10.149 -0.179 0.021 -1.319 "H5'" NR1 16 NR1 "H5''" H5 H 0 0 N N N 11.819 0.758 9.583 -0.020 -1.503 -0.413 "H5''" NR1 17 NR1 "H4'" H6 H 0 1 N N N 12.597 -1.632 7.857 -1.428 -0.488 1.426 "H4'" NR1 18 NR1 "H3'" H7 H 0 1 N N N 14.174 0.531 8.966 -2.286 -1.340 -1.226 "H3'" NR1 19 NR1 "H6'1" H8 H 0 0 N N N 11.108 0.908 7.288 -1.487 1.849 1.293 "H6'1" NR1 20 NR1 "H6'2" H9 H 0 0 N N N 11.151 -0.635 6.369 -1.277 1.848 -0.484 "H6'2" NR1 21 NR1 "H1'2" H10 H 0 0 N N N 12.459 1.466 5.534 -3.524 2.345 -0.201 "H1'2" NR1 22 NR1 H2 H12 H 0 1 N Y N 14.900 -1.631 8.426 -4.121 -2.112 0.125 H2 NR1 23 NR1 H3 H13 H 0 1 N Y N 11.695 -3.301 10.312 4.335 0.840 0.743 H3 NR1 24 NR1 "H1'1" H14 H 0 0 N N N 13.100 -0.025 5.356 -3.726 1.293 1.065 H4 NR1 25 # 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 NR1 "N1'" "C2'" SING N N 1 NR1 "N1'" "C6'" SING N N 2 NR1 "C2'" "C3'" SING N N 3 NR1 "C6'" "C4'" SING N N 4 NR1 "O3'" "C3'" SING N N 5 NR1 "C3'" "C4'" SING N N 6 NR1 "C4'" "C5'" SING N N 7 NR1 OP2 P DOUB N N 8 NR1 "O5'" "C5'" SING N N 9 NR1 "O5'" P SING N N 10 NR1 P OP1 SING N N 11 NR1 P O1 SING N N 12 NR1 OP1 H1 SING N N 13 NR1 "C2'" "H2''" SING N N 14 NR1 "C2'" "H2'" SING N N 15 NR1 "C5'" "H5'" SING N N 16 NR1 "C5'" "H5''" SING N N 17 NR1 "C4'" "H4'" SING N N 18 NR1 "C3'" "H3'" SING N N 19 NR1 "C6'" "H6'1" SING N N 20 NR1 "C6'" "H6'2" SING N N 21 NR1 "N1'" "H1'2" SING N N 22 NR1 "O3'" H2 SING N N 23 NR1 O1 H3 SING N N 24 NR1 "N1'" "H1'1" SING N N 25 # 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 NR1 SMILES ACDLabs 12.01 "P(O)(O)(=O)OCC1C(C[NH2+]C1)O" NR1 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)/p+1/t4-,5+/m1/s1" NR1 InChIKey InChI 1.03 DZBMWXHITVAZTC-UHNVWZDZSA-O NR1 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[NH2+]C[C@@H]1CO[P](O)(O)=O" NR1 SMILES CACTVS 3.385 "O[CH]1C[NH2+]C[CH]1CO[P](O)(O)=O" NR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@@H]([C@H](C[NH2+]1)O)COP(=O)(O)O" NR1 SMILES "OpenEye OEToolkits" 1.9.2 "C1C(C(C[NH2+]1)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 NR1 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium" NR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(3R,4R)-4-oxidanylpyrrolidin-1-ium-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 NR1 "Create component" 2015-09-14 RCSB NR1 "Modify linking type" 2015-09-14 RCSB NR1 "Initial release" 2015-09-23 RCSB #