data_X0T # _chem_comp.id X0T _chem_comp.name "7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DIPROPHYLLINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 254.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X0T _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 2X0Y _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 X0T CAB CAB C 0 1 N N N -0.437 -1.540 15.238 3.615 -1.720 -0.667 CAB X0T 1 X0T N3 N3 N 0 1 N N N 0.872 -0.850 15.254 2.546 -0.796 -0.281 N3 X0T 2 X0T C2 C2 C 0 1 N N N 2.055 -1.579 15.427 2.794 0.525 -0.205 C2 X0T 3 X0T O2 O2 O 0 1 N N N 2.018 -2.803 15.547 3.911 0.934 -0.461 O2 X0T 4 X0T N1 N1 N 0 1 N N N 3.288 -0.917 15.433 1.839 1.403 0.145 N1 X0T 5 X0T CAA CAA C 0 1 N N N 4.538 -1.686 15.630 2.161 2.831 0.212 CAA X0T 6 X0T C6 C6 C 0 1 N N N 3.337 0.471 15.258 0.588 0.990 0.435 C6 X0T 7 X0T O6 O6 O 0 1 N N N 4.419 1.056 15.249 -0.269 1.796 0.751 O6 X0T 8 X0T C5 C5 C 0 1 Y N N 2.159 1.186 15.084 0.284 -0.387 0.369 C5 X0T 9 X0T C4 C4 C 0 1 Y N N 0.930 0.539 15.084 1.280 -1.283 0.001 C4 X0T 10 X0T N9 N9 N 0 1 Y N N -0.006 1.462 14.876 0.737 -2.503 0.008 N9 X0T 11 X0T C8 C8 C 0 1 Y N N 0.583 2.648 14.738 -0.524 -2.425 0.351 C8 X0T 12 X0T N7 N7 N 0 1 Y N N 1.895 2.470 14.863 -0.851 -1.141 0.591 N7 X0T 13 X0T CAI CAI C 0 1 N N N 2.906 3.535 14.833 -2.166 -0.637 0.997 CAI X0T 14 X0T CAO CAO C 0 1 N N S 2.253 4.918 14.861 -2.948 -0.197 -0.242 CAO X0T 15 X0T OAF OAF O 0 1 N N N 1.620 5.142 13.599 -2.289 0.916 -0.851 OAF X0T 16 X0T CAH CAH C 0 1 N N N 3.329 5.985 15.069 -4.364 0.212 0.167 CAH X0T 17 X0T OAE OAE O 0 1 N N N 2.693 7.242 15.313 -5.130 0.512 -1.002 OAE X0T 18 X0T HAB1 HAB1 H 0 0 N N N -0.774 -1.711 16.271 4.531 -1.159 -0.852 HAB1 X0T 19 X0T HAB2 HAB2 H 0 0 N N N -1.174 -0.916 14.710 3.784 -2.437 0.137 HAB2 X0T 20 X0T HAB3 HAB3 H 0 0 N N N -0.336 -2.506 14.721 3.326 -2.253 -1.573 HAB3 X0T 21 X0T HAA1 HAA1 H 0 0 N N N 5.009 -1.877 14.655 3.208 2.980 -0.052 HAA1 X0T 22 X0T HAA2 HAA2 H 0 0 N N N 5.227 -1.109 16.264 1.529 3.379 -0.486 HAA2 X0T 23 X0T HAA3 HAA3 H 0 0 N N N 4.306 -2.644 16.118 1.987 3.195 1.224 HAA3 X0T 24 X0T H8 H8 H 0 1 N N N 0.084 3.588 14.557 -1.198 -3.265 0.435 H8 X0T 25 X0T HAI1 HAI1 H 0 0 N N N 3.559 3.431 15.712 -2.714 -1.427 1.511 HAI1 X0T 26 X0T HAI2 HAI2 H 0 0 N N N 3.485 3.441 13.903 -2.039 0.212 1.668 HAI2 X0T 27 X0T HAO HAO H 0 1 N N N 1.519 4.971 15.678 -2.998 -1.022 -0.952 HAO X0T 28 X0T HAF HAF H 0 1 N N N 0.679 5.192 13.721 -2.208 1.688 -0.275 HAF X0T 29 X0T HAH1 HAH1 H 0 0 N N N 3.957 5.714 15.931 -4.836 -0.608 0.710 HAH1 X0T 30 X0T HAH2 HAH2 H 0 0 N N N 3.962 6.056 14.172 -4.318 1.093 0.807 HAH2 X0T 31 X0T HAE HAE H 0 1 N N N 2.552 7.350 16.246 -6.041 0.779 -0.817 HAE X0T 32 # # 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 X0T CAB N3 SING N N 1 X0T N3 C2 SING N N 2 X0T N3 C4 SING N N 3 X0T C2 O2 DOUB N N 4 X0T C2 N1 SING N N 5 X0T N1 CAA SING N N 6 X0T N1 C6 SING N N 7 X0T C6 O6 DOUB N N 8 X0T C6 C5 SING N N 9 X0T C5 C4 DOUB Y N 10 X0T C5 N7 SING Y N 11 X0T C4 N9 SING Y N 12 X0T N9 C8 DOUB Y N 13 X0T C8 N7 SING Y N 14 X0T N7 CAI SING N N 15 X0T CAI CAO SING N N 16 X0T CAO OAF SING N N 17 X0T CAO CAH SING N N 18 X0T CAH OAE SING N N 19 X0T CAB HAB1 SING N N 20 X0T CAB HAB2 SING N N 21 X0T CAB HAB3 SING N N 22 X0T CAA HAA1 SING N N 23 X0T CAA HAA2 SING N N 24 X0T CAA HAA3 SING N N 25 X0T C8 H8 SING N N 26 X0T CAI HAI1 SING N N 27 X0T CAI HAI2 SING N N 28 X0T CAO HAO SING N N 29 X0T OAF HAF SING N N 30 X0T CAH HAH1 SING N N 31 X0T CAH HAH2 SING N N 32 X0T OAE HAE SING N N 33 # # 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 X0T SMILES ACDLabs 10.04 "O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C" X0T SMILES_CANONICAL CACTVS 3.352 "CN1C(=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O" X0T SMILES CACTVS 3.352 "CN1C(=O)N(C)c2ncn(C[CH](O)CO)c2C1=O" X0T SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN1c2c(n(cn2)C[C@@H](CO)O)C(=O)N(C1=O)C" X0T SMILES "OpenEye OEToolkits" 1.6.1 "CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C" X0T InChI InChI 1.03 "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1" X0T InChIKey InChI 1.03 KSCFJBIXMNOVSH-LURJTMIESA-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 X0T "SYSTEMATIC NAME" ACDLabs 10.04 "7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" X0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-purine-2,6-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X0T "Create component" 2009-12-17 EBI X0T "Modify aromatic_flag" 2011-06-04 RCSB X0T "Modify descriptor" 2011-06-04 RCSB X0T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X0T _pdbx_chem_comp_synonyms.name DIPROPHYLLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##