data_YRR # _chem_comp.id YRR _chem_comp.name "3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP" _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 1999-07-08 _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 N _chem_comp.three_letter_code YRR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BNK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 YRR OP3 O3P O 0 1 N Y N -0.358 33.181 9.991 5.551 -1.678 -4.719 OP3 YRR 1 YRR P P P 0 1 N N N -0.863 34.672 10.319 4.966 -0.202 -4.407 P YRR 2 YRR OP1 O1P O 0 1 N N N -1.402 35.317 9.090 4.803 0.689 -5.603 OP1 YRR 3 YRR OP2 O2P O 0 1 N N N -1.723 34.588 11.538 5.965 0.360 -3.267 OP2 YRR 4 YRR "O5'" O5* O 0 1 N N N 0.462 35.434 10.766 3.604 -0.496 -3.582 "O5'" YRR 5 YRR "C5'" C5* C 0 1 N N N 1.605 35.516 9.932 3.672 -1.329 -2.439 "C5'" YRR 6 YRR "C4'" C4* C 0 1 N N R 2.736 36.138 10.717 2.278 -1.452 -1.842 "C4'" YRR 7 YRR "N4'" N4* N 0 1 N N N 2.239 37.343 11.352 2.308 -2.245 -0.610 "N4'" YRR 8 YRR "C3'" C3* C 0 1 N N S 3.206 35.251 11.865 1.697 -0.105 -1.405 "C3'" YRR 9 YRR "O3'" O3* O 0 1 N N N 4.556 35.562 12.203 0.735 0.323 -2.359 "O3'" YRR 10 YRR "C2'" C2* C 0 1 N N N 2.252 35.624 12.986 1.027 -0.374 -0.060 "C2'" YRR 11 YRR "C1'" C1* C 0 1 N N N 1.996 37.106 12.737 1.085 -1.884 0.101 "C1'" YRR 12 YRR HOP3 3HOP H 0 0 N N N -0.014 32.769 10.775 6.352 -1.762 -5.278 HOP3 YRR 13 YRR HC51 1HC5 H 0 0 N N N 1.883 34.529 9.492 4.042 -2.312 -2.733 HC51 YRR 14 YRR HC52 2HC5 H 0 0 N N N 1.399 36.057 8.979 4.354 -0.885 -1.712 HC52 YRR 15 YRR HC4 HC4 H 0 1 N N N 3.572 36.311 10.000 1.631 -1.943 -2.579 HC4 YRR 16 YRR HN4 HN4 H 0 1 N N N 1.414 37.710 10.878 3.111 -1.960 -0.048 HN4 YRR 17 YRR HC3 HC3 H 0 1 N N N 3.195 34.160 11.632 2.456 0.679 -1.307 HC3 YRR 18 YRR "HO3'" H3T H 0 0 N Y N 4.848 35.009 12.918 1.146 0.229 -3.234 "HO3'" YRR 19 YRR HC21 1HC2 H 0 0 N N N 1.332 34.995 13.043 0.000 0.001 -0.003 HC21 YRR 20 YRR HC22 2HC2 H 0 0 N N N 2.618 35.380 14.010 1.613 0.098 0.739 HC22 YRR 21 YRR HC11 1HC1 H 0 0 N N N 2.589 37.771 13.406 1.118 -2.188 1.151 HC11 YRR 22 YRR HC12 2HC1 H 0 0 N N N 0.984 37.437 13.067 0.219 -2.364 -0.368 HC12 YRR 23 YRR HO1 HO1 H 0 1 N N N -1.174 34.570 12.313 6.845 0.702 -3.533 HO1 YRR 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 YRR OP3 P SING N N 1 YRR OP3 HOP3 SING N N 2 YRR P OP1 DOUB N N 3 YRR P OP2 SING N N 4 YRR P "O5'" SING N N 5 YRR "O5'" "C5'" SING N N 6 YRR "C5'" "C4'" SING N N 7 YRR "C5'" HC51 SING N N 8 YRR "C5'" HC52 SING N N 9 YRR "C4'" "N4'" SING N N 10 YRR "C4'" "C3'" SING N N 11 YRR "C4'" HC4 SING N N 12 YRR "N4'" "C1'" SING N N 13 YRR "N4'" HN4 SING N N 14 YRR "C3'" "O3'" SING N N 15 YRR "C3'" "C2'" SING N N 16 YRR "C3'" HC3 SING N N 17 YRR "O3'" "HO3'" SING N N 18 YRR "C2'" "C1'" SING N N 19 YRR "C2'" HC21 SING N N 20 YRR "C2'" HC22 SING N N 21 YRR "C1'" HC11 SING N N 22 YRR "C1'" HC12 SING N N 23 YRR HO1 OP2 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 YRR SMILES ACDLabs 10.04 "O=P(OCC1NCCC1O)(O)O" YRR SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CCN[C@@H]1CO[P](O)(O)=O" YRR SMILES CACTVS 3.341 "O[CH]1CCN[CH]1CO[P](O)(O)=O" YRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CN[C@@H]([C@H]1O)COP(=O)(O)O" YRR SMILES "OpenEye OEToolkits" 1.5.0 "C1CNC(C1O)COP(=O)(O)O" YRR InChI InChI 1.03 "InChI=1S/C5H12NO5P/c7-5-1-2-6-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/t4-,5+/m1/s1" YRR InChIKey InChI 1.03 MEWWGEMXBXQSAB-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 YRR "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S)-3-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate" YRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S)-3-hydroxypyrrolidin-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 YRR "Create component" 1999-07-08 PDBJ YRR "Modify descriptor" 2011-06-04 RCSB #