data_UN4 # _chem_comp.id UN4 _chem_comp.name "5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-27 _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 248.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UN4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1H0V _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 UN4 C2 C2 C 0 1 Y N N 2.418 29.287 6.729 1.852 0.262 -2.101 C2 UN4 1 UN4 C4 C4 C 0 1 Y N N 0.858 30.795 7.484 -0.150 0.222 -3.236 C4 UN4 2 UN4 C5 C5 C 0 1 Y N N 0.286 29.804 8.310 -0.803 -0.141 -2.046 C5 UN4 3 UN4 "C4'" C4* C 0 1 N N R 1.077 25.833 10.590 -0.156 -1.097 2.619 "C4'" UN4 4 UN4 "C3'" C3* C 0 1 N N N -0.125 23.728 10.647 0.872 0.280 4.291 "C3'" UN4 5 UN4 "C2'" C2* C 0 1 N N N -0.311 25.196 10.361 0.953 -1.142 3.692 "C2'" UN4 6 UN4 N9 N9 N 0 1 Y N N 0.136 31.859 7.752 -1.128 0.294 -4.197 N9 UN4 7 UN4 N3 N3 N 0 1 Y N N 1.899 30.502 6.732 1.163 0.412 -3.221 N3 UN4 8 UN4 N2 N2 N 0 1 N N N 3.485 29.115 5.936 3.221 0.468 -2.125 N2 UN4 9 UN4 N1 N1 N 0 1 Y N N 1.893 28.276 7.478 1.276 -0.085 -0.958 N1 UN4 10 UN4 C6 C6 C 0 1 Y N N 0.823 28.474 8.242 -0.032 -0.289 -0.883 C6 UN4 11 UN4 O6 O6 O 0 1 N N N 0.302 27.520 9.020 -0.611 -0.639 0.290 O6 UN4 12 UN4 C60 C60 C 0 1 N N N 1.440 26.719 9.415 0.433 -0.704 1.263 C60 UN4 13 UN4 C14 C14 C 0 1 N N N 1.372 23.530 10.660 -0.548 0.718 4.013 C14 UN4 14 UN4 N7 N7 N 0 1 Y N N -0.742 30.267 9.011 -2.121 -0.269 -2.337 N7 UN4 15 UN4 C8 C8 C 0 1 Y N N -0.822 31.518 8.635 -2.314 -0.014 -3.597 C8 UN4 16 UN4 O14 O14 O 0 1 N N N 1.838 22.399 10.691 -1.107 1.649 4.555 O14 UN4 17 UN4 N15 N15 N 0 1 N N N 2.041 24.730 10.639 -1.103 -0.073 3.076 N15 UN4 18 UN4 "H4'" H4* H 0 1 N N N 1.093 26.414 11.542 -0.653 -2.065 2.548 "H4'" UN4 19 UN4 "H3'1" 1H3* H 0 0 N N N -0.666 23.055 9.941 1.059 0.253 5.365 "H3'1" UN4 20 UN4 "H3'2" 2H3* H 0 0 N N N -0.638 23.377 11.573 1.580 0.944 3.796 "H3'2" UN4 21 UN4 "H2'1" 1H2* H 0 0 N N N -0.743 25.407 9.355 0.735 -1.897 4.447 "H2'1" UN4 22 UN4 "H2'2" 2H2* H 0 0 N N N -1.127 25.670 10.954 1.928 -1.319 3.237 "H2'2" UN4 23 UN4 H9 H9 H 0 1 N N N 0.277 32.789 7.357 -0.999 0.523 -5.130 H9 UN4 24 UN4 H2N1 1H2N H 0 0 N N N 3.886 28.177 5.934 3.742 0.363 -1.313 H2N1 UN4 25 UN4 H2N2 2H2N H 0 0 N N N 3.878 29.871 5.376 3.660 0.715 -2.954 H2N2 UN4 26 UN4 H601 1H60 H 0 0 N N N 1.851 26.131 8.562 1.168 -1.449 0.957 H601 UN4 27 UN4 H602 2H60 H 0 0 N N N 2.336 27.347 9.629 0.914 0.269 1.344 H602 UN4 28 UN4 H8 H8 H 0 1 N N N -1.592 32.218 9.002 -3.271 -0.042 -4.096 H8 UN4 29 UN4 H15 H15 H 0 1 N N N 3.055 24.837 10.655 -2.011 0.021 2.747 H15 UN4 30 # 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 UN4 C2 N3 DOUB Y N 1 UN4 C2 N2 SING N N 2 UN4 C2 N1 SING Y N 3 UN4 C4 C5 DOUB Y N 4 UN4 C4 N9 SING Y N 5 UN4 C4 N3 SING Y N 6 UN4 C5 C6 SING Y N 7 UN4 C5 N7 SING Y N 8 UN4 "C4'" "C2'" SING N N 9 UN4 "C4'" C60 SING N N 10 UN4 "C4'" N15 SING N N 11 UN4 "C4'" "H4'" SING N N 12 UN4 "C3'" "C2'" SING N N 13 UN4 "C3'" C14 SING N N 14 UN4 "C3'" "H3'1" SING N N 15 UN4 "C3'" "H3'2" SING N N 16 UN4 "C2'" "H2'1" SING N N 17 UN4 "C2'" "H2'2" SING N N 18 UN4 N9 C8 SING Y N 19 UN4 N9 H9 SING N N 20 UN4 N2 H2N1 SING N N 21 UN4 N2 H2N2 SING N N 22 UN4 N1 C6 DOUB Y N 23 UN4 C6 O6 SING N N 24 UN4 O6 C60 SING N N 25 UN4 C60 H601 SING N N 26 UN4 C60 H602 SING N N 27 UN4 C14 O14 DOUB N N 28 UN4 C14 N15 SING N N 29 UN4 N7 C8 DOUB Y N 30 UN4 C8 H8 SING N N 31 UN4 N15 H15 SING N N 32 # 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 UN4 SMILES ACDLabs 10.04 "O=C1NC(CC1)COc3nc(nc2c3ncn2)N" UN4 SMILES_CANONICAL CACTVS 3.341 "Nc1nc2[nH]cnc2c(OC[C@H]3CCC(=O)N3)n1" UN4 SMILES CACTVS 3.341 "Nc1nc2[nH]cnc2c(OC[CH]3CCC(=O)N3)n1" UN4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)N)OC[C@H]3CCC(=O)N3" UN4 SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)N)OCC3CCC(=O)N3" UN4 InChI InChI 1.03 "InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1" UN4 InChIKey InChI 1.03 UYPMMHCTXQIWDX-RXMQYKEDSA-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 UN4 "SYSTEMATIC NAME" ACDLabs 10.04 "(5R)-5-{[(2-amino-9H-purin-6-yl)oxy]methyl}pyrrolidin-2-one" UN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5R)-5-[(2-amino-9H-purin-6-yl)oxymethyl]pyrrolidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UN4 "Create component" 2002-06-27 RCSB UN4 "Modify descriptor" 2011-06-04 RCSB #