data_PUG # _chem_comp.id PUG _chem_comp.name "3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-09 _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 302.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUG _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 2C9B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PUG O1 O1 O 0 1 N N N -19.536 -2.411 4.914 -3.031 3.209 0.189 O1 PUG 1 PUG C2 C2 C 0 1 Y N N -19.709 -1.759 3.863 -2.978 2.000 0.077 C2 PUG 2 PUG N3 N3 N 0 1 Y N N -19.933 -2.429 2.712 -4.034 1.337 -0.427 N3 PUG 3 PUG C4 C4 C 0 1 Y N N -20.121 -1.767 1.552 -4.004 -0.006 -0.559 C4 PUG 4 PUG O2 O2 O 0 1 N N N -20.329 -2.407 0.498 -4.963 -0.602 -1.016 O2 PUG 5 PUG N1 N1 N 0 1 Y N N -19.672 -0.402 3.899 -1.863 1.350 0.458 N1 PUG 6 PUG C8 C8 C 0 1 Y N N -19.850 0.363 2.790 -1.782 -0.019 0.339 C8 PUG 7 PUG C9 C9 C 0 1 Y N N -20.081 -0.277 1.566 -2.846 -0.710 -0.171 C9 PUG 8 PUG N5 N5 N 0 1 Y N N -20.227 0.664 0.605 -2.494 -2.064 -0.178 N5 PUG 9 PUG N7 N7 N 0 1 Y N N -19.846 1.695 2.580 -0.799 -0.930 0.629 N7 PUG 10 PUG C6 C6 C 0 1 Y N N -20.081 1.821 1.273 -1.243 -2.162 0.315 C6 PUG 11 PUG O4 O4 O 0 1 N N N -20.159 2.966 0.683 -0.617 -3.197 0.455 O4 PUG 12 PUG C10 C10 C 0 1 N N N -19.661 2.798 3.536 0.516 -0.616 1.192 C10 PUG 13 PUG C11 C11 C 0 1 N N R -18.568 2.567 4.584 1.510 -0.360 0.057 C11 PUG 14 PUG O19 O19 O 0 1 N N N -17.411 1.973 3.982 1.118 0.810 -0.664 O19 PUG 15 PUG C12 C12 C 0 1 N N S -18.155 3.829 5.356 2.909 -0.155 0.641 C12 PUG 16 PUG O21 O21 O 0 1 N N N -18.903 3.866 6.581 2.871 0.893 1.612 O21 PUG 17 PUG C13 C13 C 0 1 N N R -18.330 5.153 4.596 3.879 0.224 -0.481 C13 PUG 18 PUG O23 O23 O 0 1 N N N -17.449 5.217 3.469 3.917 -0.824 -1.452 O23 PUG 19 PUG C14 C14 C 0 1 N N N -18.079 6.372 5.484 5.278 0.429 0.103 C14 PUG 20 PUG O26 O26 O 0 1 N N N -16.702 6.460 5.878 6.158 0.896 -0.922 O26 PUG 21 PUG H3 H3 H 0 1 N N N -19.960 -3.429 2.720 -4.827 1.828 -0.695 H3 PUG 22 PUG H1 H1 H 0 1 N N N -19.508 0.052 4.775 -1.113 1.848 0.819 H1 PUG 23 PUG H5 H5 H 0 1 N N N -20.402 0.530 -0.370 -3.050 -2.799 -0.482 H5 PUG 24 PUG H101 1H10 H 0 0 N N N -20.607 2.893 4.089 0.863 -1.454 1.796 H101 PUG 25 PUG H102 2H10 H 0 0 N N N -19.389 3.696 2.962 0.441 0.275 1.816 H102 PUG 26 PUG H11 H11 H 0 1 N N N -19.013 1.883 5.322 1.519 -1.216 -0.617 H11 PUG 27 PUG H19 H19 H 0 1 N N N -17.568 1.842 3.054 1.122 1.542 -0.033 H19 PUG 28 PUG H12 H12 H 0 1 N N N -17.072 3.750 5.529 3.244 -1.077 1.115 H12 PUG 29 PUG H21 H21 H 0 1 N N N -18.304 3.874 7.318 2.571 1.689 1.152 H21 PUG 30 PUG H13 H13 H 0 1 N N N -19.377 5.176 4.258 3.544 1.147 -0.955 H13 PUG 31 PUG H23 H23 H 0 1 N N N -17.959 5.231 2.668 4.217 -1.620 -0.992 H23 PUG 32 PUG H141 1H14 H 0 0 N N N -18.693 6.272 6.391 5.649 -0.516 0.498 H141 PUG 33 PUG H142 2H14 H 0 0 N N N -18.346 7.280 4.924 5.233 1.166 0.905 H142 PUG 34 PUG H26 H26 H 0 1 N N N -16.151 6.479 5.104 7.026 1.012 -0.513 H26 PUG 35 # 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 PUG O1 C2 DOUB N N 1 PUG C2 N3 SING Y N 2 PUG C2 N1 SING Y N 3 PUG N3 C4 SING Y N 4 PUG N3 H3 SING N N 5 PUG C4 O2 DOUB N N 6 PUG C4 C9 SING Y N 7 PUG N1 C8 SING Y N 8 PUG N1 H1 SING N N 9 PUG C8 C9 DOUB Y N 10 PUG C8 N7 SING Y N 11 PUG C9 N5 SING Y N 12 PUG N5 C6 SING Y N 13 PUG N5 H5 SING N N 14 PUG N7 C6 SING Y N 15 PUG N7 C10 SING N N 16 PUG C6 O4 DOUB N N 17 PUG C10 C11 SING N N 18 PUG C10 H101 SING N N 19 PUG C10 H102 SING N N 20 PUG C11 O19 SING N N 21 PUG C11 C12 SING N N 22 PUG C11 H11 SING N N 23 PUG O19 H19 SING N N 24 PUG C12 O21 SING N N 25 PUG C12 C13 SING N N 26 PUG C12 H12 SING N N 27 PUG O21 H21 SING N N 28 PUG C13 O23 SING N N 29 PUG C13 C14 SING N N 30 PUG C13 H13 SING N N 31 PUG O23 H23 SING N N 32 PUG C14 O26 SING N N 33 PUG C14 H141 SING N N 34 PUG C14 H142 SING N N 35 PUG O26 H26 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 PUG SMILES ACDLabs 10.04 "O=C1C2=C(NC(=O)N1)N(C(=O)N2)CC(O)C(O)C(O)CO" PUG SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)NC2=C1NC(=O)NC2=O" PUG SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)CN1C(=O)NC2=C1NC(=O)NC2=O" PUG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O" PUG SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O" PUG InChI InChI 1.03 "InChI=1S/C10H14N4O7/c15-2-4(17)6(18)3(16)1-14-7-5(11-10(14)21)8(19)13-9(20)12-7/h3-4,6,15-18H,1-2H2,(H,11,21)(H2,12,13,19,20)/t3-,4-,6+/m1/s1" PUG InChIKey InChI 1.03 XIBHHWBJHOTHGZ-KODRXGBYSA-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 PUG "SYSTEMATIC NAME" ACDLabs 10.04 "1-deoxy-1-(2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)-D-arabinitol" PUG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,7-dihydropurine-2,6,8-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PUG "Create component" 2005-12-09 EBI PUG "Modify descriptor" 2011-06-04 RCSB #