data_UA2 # _chem_comp.id UA2 _chem_comp.name "3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-23 _chem_comp.pdbx_modified_date 2012-12-06 _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 265.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UA2 _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 ? _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 UA2 C2 C2 C 0 1 Y N N -87.095 15.714 16.018 -3.437 -1.581 0.970 C2 UA2 1 UA2 C4 C4 C 0 1 Y N N -86.873 16.904 18.006 -1.735 -0.184 0.305 C4 UA2 2 UA2 C5 C5 C 0 1 Y N N -88.262 16.895 18.169 -2.686 0.709 -0.220 C5 UA2 3 UA2 C6 C6 C 0 1 Y N N -89.049 16.248 17.157 -4.039 0.373 -0.105 C6 UA2 4 UA2 "O5'" "O5'" O 0 1 N N N -86.299 20.187 17.267 4.620 2.098 0.967 "O5'" UA2 5 UA2 "C5'" "C5'" C 0 1 N N N -84.673 20.840 17.322 4.305 1.209 -0.106 "C5'" UA2 6 UA2 "C4'" "C4'" C 0 1 N N R -83.977 20.039 18.387 3.224 0.225 0.346 "C4'" UA2 7 UA2 "N4'" "N4'" N 0 1 N N N -84.855 19.394 19.376 1.926 0.926 0.520 "N4'" UA2 8 UA2 "C3'" "C3'" C 0 1 N N R -83.213 18.940 17.720 2.956 -0.824 -0.754 "C3'" UA2 9 UA2 "O3'" "O3'" O 0 1 N N N -81.870 19.293 18.090 3.666 -2.031 -0.472 "O3'" UA2 10 UA2 "C2'" "C2'" C 0 1 N N S -83.746 17.645 18.377 1.434 -1.074 -0.707 "C2'" UA2 11 UA2 "O2'" "O2'" O 0 1 N N N -82.646 17.152 19.150 1.165 -2.442 -0.396 "O2'" UA2 12 UA2 "C1'" "C1'" C 0 1 N N S -84.883 17.938 19.397 0.911 -0.154 0.417 "C1'" UA2 13 UA2 C9 C9 C 0 1 Y N N -86.324 17.586 19.104 -0.432 0.419 0.045 C9 UA2 14 UA2 N3 N3 N 0 1 Y N N -86.284 16.320 16.926 -2.153 -1.311 0.888 N3 UA2 15 UA2 N1 N1 N 0 1 Y N N -88.442 15.648 16.116 -4.363 -0.770 0.491 N1 UA2 16 UA2 C8 C8 C 0 1 Y N N -87.342 18.014 19.938 -0.656 1.585 -0.590 C8 UA2 17 UA2 N7 N7 N 0 1 Y N N -88.502 17.577 19.353 -1.997 1.772 -0.755 N7 UA2 18 UA2 N6 N6 N 0 1 N N N -90.394 16.181 17.158 -5.021 1.214 -0.604 N6 UA2 19 UA2 H2 H2 H 0 1 N N N -86.631 15.253 15.159 -3.746 -2.502 1.443 H2 UA2 20 UA2 "HO5'" "HO5'" H 0 0 N N N -86.804 20.649 16.609 5.300 2.750 0.751 "HO5'" UA2 21 UA2 "H5'1" "H5'1" H 0 0 N N N -84.171 20.714 16.351 3.940 1.783 -0.958 "H5'1" UA2 22 UA2 "H5'2" "H5'2" H 0 0 N N N -84.692 21.907 17.589 5.199 0.658 -0.396 "H5'2" UA2 23 UA2 "H4'" "H4'" H 0 1 N N N -83.267 20.695 18.912 3.521 -0.264 1.274 "H4'" UA2 24 UA2 "HN4'" "HN4'" H 0 0 N N N -84.564 19.702 20.282 1.878 1.382 1.419 "HN4'" UA2 25 UA2 "H3'" "H3'" H 0 1 N N N -83.370 18.929 16.631 3.247 -0.433 -1.729 "H3'" UA2 26 UA2 "HO3'" "HO3'" H 0 0 N N N -81.263 18.661 17.723 3.535 -2.727 -1.131 "HO3'" UA2 27 UA2 "H2'" "H2'" H 0 1 N N N -84.082 16.928 17.614 0.977 -0.806 -1.660 "H2'" UA2 28 UA2 "HO2'" "HO2'" H 0 0 N N N -82.901 16.349 19.588 1.511 -3.069 -1.046 "HO2'" UA2 29 UA2 "H1'" "H1'" H 0 1 N N N -84.595 17.555 20.387 0.844 -0.704 1.357 "H1'" UA2 30 UA2 H8 H8 H 0 1 N N N -87.243 18.574 20.856 0.111 2.270 -0.919 H8 UA2 31 UA2 HN7 HN7 H 0 1 N N N -89.413 17.731 19.734 -2.404 2.540 -1.186 HN7 UA2 32 UA2 HN61 HN61 H 0 0 N N N -90.704 15.677 16.352 -4.774 2.045 -1.037 HN61 UA2 33 UA2 HN62 HN62 H 0 0 N N N -90.704 15.710 17.984 -5.957 0.971 -0.519 HN62 UA2 34 # 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 UA2 C2 N1 DOUB Y N 1 UA2 C2 N3 SING Y N 2 UA2 C2 H2 SING N N 3 UA2 C4 N3 DOUB Y N 4 UA2 C4 C5 SING Y N 5 UA2 C4 C9 SING Y N 6 UA2 C5 C6 DOUB Y N 7 UA2 C5 N7 SING Y N 8 UA2 C6 N1 SING Y N 9 UA2 C6 N6 SING N N 10 UA2 "O5'" "C5'" SING N N 11 UA2 "O5'" "HO5'" SING N N 12 UA2 "C5'" "C4'" SING N N 13 UA2 "C5'" "H5'1" SING N N 14 UA2 "C5'" "H5'2" SING N N 15 UA2 "C4'" "C3'" SING N N 16 UA2 "C4'" "N4'" SING N N 17 UA2 "C4'" "H4'" SING N N 18 UA2 "N4'" "C1'" SING N N 19 UA2 "N4'" "HN4'" SING N N 20 UA2 "C3'" "O3'" SING N N 21 UA2 "C3'" "C2'" SING N N 22 UA2 "C3'" "H3'" SING N N 23 UA2 "O3'" "HO3'" SING N N 24 UA2 "C2'" "O2'" SING N N 25 UA2 "C2'" "C1'" SING N N 26 UA2 "C2'" "H2'" SING N N 27 UA2 "O2'" "HO2'" SING N N 28 UA2 "C1'" C9 SING N N 29 UA2 "C1'" "H1'" SING N N 30 UA2 C9 C8 DOUB Y N 31 UA2 C8 N7 SING Y N 32 UA2 C8 H8 SING N N 33 UA2 N7 HN7 SING N N 34 UA2 N6 HN61 SING N N 35 UA2 N6 HN62 SING N N 36 # 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 UA2 SMILES ACDLabs 12.01 "OC3C(c2c1ncnc(N)c1nc2)NC(CO)C3O" UA2 InChI InChI 1.03 "InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1" UA2 InChIKey InChI 1.03 AMFDITJFBUXZQN-KUBHLMPHSA-N UA2 SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2c1[nH]cc2[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O" UA2 SMILES CACTVS 3.370 "Nc1ncnc2c1[nH]cc2[CH]3N[CH](CO)[CH](O)[CH]3O" UA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c2c([nH]1)c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O" UA2 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c2c([nH]1)c(ncn2)N)C3C(C(C(N3)CO)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 UA2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol" UA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4R,5R)-2-(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UA2 "Create component" 2006-08-23 RCSB UA2 "Modify descriptor" 2011-06-04 RCSB UA2 "Other modification" 2012-12-07 PDBJ #