data_H33 # _chem_comp.id H33 _chem_comp.name 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 214.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H33 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _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 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 H33 N1 N1 N 0 1 N N N 38.074 20.531 22.212 1.561 3.456 -1.328 N1 H33 1 H33 C2 C2 C 0 1 N N N 38.080 20.395 23.611 2.958 3.583 -1.552 C2 H33 2 H33 C3 C3 C 0 1 N N N 38.316 21.533 24.423 3.648 2.371 -1.250 C3 H33 3 H33 C4 C4 C 0 1 N N N 38.541 22.785 23.848 3.048 1.227 -0.802 C4 H33 4 H33 N5 N5 N 0 1 N N N 38.516 22.947 22.445 1.677 1.150 -0.597 N5 H33 5 H33 C6 C6 C 0 1 N N N 38.290 21.814 21.619 0.867 2.283 -0.857 C6 H33 6 H33 N7 N7 N 0 1 N N N 38.375 21.718 25.760 4.977 2.068 -1.327 N7 H33 7 H33 C8 C8 C 0 1 N N N 38.634 23.018 25.992 5.114 0.765 -0.923 C8 H33 8 H33 N9 N9 N 0 1 N N N 38.721 23.669 24.845 3.957 0.224 -0.597 N9 H33 9 H33 C11 C11 C 0 1 N N N 38.742 24.283 21.825 1.075 -0.088 -0.117 C11 H33 10 H33 C15 C15 C 0 1 N N N 37.833 19.322 21.380 0.726 4.622 -1.596 C15 H33 11 H33 O19 O19 O 0 1 N N N 38.279 21.929 20.393 -0.358 2.274 -0.692 O19 H33 12 H33 O20 O20 O 0 1 N N N 37.880 19.261 24.068 3.522 4.597 -1.954 O20 H33 13 H33 CL CL CL 0 0 N N N 38.808 23.699 27.356 6.649 0.052 -0.894 CL H33 14 H33 H151 1H15 H 0 0 N N N 37.773 19.611 20.320 -0.225 4.532 -1.064 H151 H33 15 H33 H152 2H15 H 0 0 N N N 38.660 18.610 21.520 0.523 4.703 -2.667 H152 H33 16 H33 H153 3H15 H 0 0 N N N 36.887 18.850 21.685 1.230 5.533 -1.264 H153 H33 17 H33 H7 H7 H 0 1 N N N 38.248 21.012 26.456 5.723 2.684 -1.623 H7 H33 18 H33 H111 1H11 H 0 0 N N N 39.685 24.270 21.259 0.240 0.135 0.553 H111 H33 19 H33 H112 2H11 H 0 0 N N N 37.910 24.517 21.145 1.814 -0.682 0.428 H112 H33 20 H33 H113 3H11 H 0 0 N N N 38.798 25.049 22.613 0.703 -0.678 -0.959 H113 H33 21 # 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 H33 C11 H113 SING N N 1 H33 N1 C2 SING N N 2 H33 C2 C3 SING N N 3 H33 C3 C4 DOUB N N 4 H33 C4 N5 SING N N 5 H33 N1 C6 SING N N 6 H33 N5 C6 SING N N 7 H33 C3 N7 SING N N 8 H33 N7 C8 SING N N 9 H33 C4 N9 SING N N 10 H33 C8 N9 DOUB N N 11 H33 N5 C11 SING N N 12 H33 N1 C15 SING N N 13 H33 C6 O19 DOUB N N 14 H33 C2 O20 DOUB N N 15 H33 C8 CL SING N N 16 H33 C15 H151 SING N N 17 H33 C15 H152 SING N N 18 H33 C15 H153 SING N N 19 H33 N7 H7 SING N N 20 H33 C11 H111 SING N N 21 H33 C11 H112 SING N N 22 # 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 H33 SMILES ACDLabs 10.04 "O=C2N(c1nc(Cl)nc1C(=O)N2C)C" H33 SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O" H33 SMILES CACTVS 3.341 "CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O" H33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C" H33 SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2c([nH]c(n2)Cl)C(=O)N(C1=O)C" H33 InChI InChI 1.03 "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)" H33 InChIKey InChI 1.03 RYIGNEOBDRVTHA-UHFFFAOYSA-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 H33 "SYSTEMATIC NAME" ACDLabs 10.04 8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione H33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-chloro-1,3-dimethyl-7H-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 H33 "Create component" 2007-04-02 EBI H33 "Modify descriptor" 2011-06-04 RCSB #