data_37T # _chem_comp.id 37T _chem_comp.name THEOBROMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,7-DIMETHYLXANTHINE; 3,7-DIMETHYLPURINE-2,6-DIONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-02 _chem_comp.pdbx_modified_date 2020-05-26 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 180.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37T _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 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 37T O6 O6 O 0 1 N N N 7.984 21.918 59.473 -5.960 -0.009 -0.895 O6 37T 1 37T C6 C6 C 0 1 N N N 7.454 22.194 58.379 -4.753 -0.200 -0.781 C6 37T 2 37T N1 N1 N 0 1 N N N 8.193 22.637 57.328 -4.199 -1.160 0.078 N1 37T 3 37T C5 C5 C 0 1 N N N 5.991 22.076 58.137 -3.734 0.506 -1.488 C5 37T 4 37T N7 N7 N 0 1 N N N 4.948 21.690 58.877 -3.819 1.507 -2.411 N7 37T 5 37T C13 C13 C 0 1 N N N 5.007 21.245 60.270 -5.017 2.128 -2.924 C13 37T 6 37T C8 C8 C 0 1 N N N 3.838 21.782 58.105 -2.535 1.825 -2.774 C8 37T 7 37T N9 N9 N 0 1 N N N 4.140 22.230 56.852 -1.643 1.089 -2.141 N9 37T 8 37T C4 C4 C 0 1 N N N 5.478 22.430 56.830 -2.391 0.269 -1.341 C4 37T 9 37T N3 N3 N 0 1 N N N 6.310 22.847 55.872 -1.908 -0.703 -0.468 N3 37T 10 37T C12 C12 C 0 1 N N N 5.767 23.191 54.561 -0.475 -0.926 -0.339 C12 37T 11 37T C2 C2 C 0 1 N N N 7.635 22.946 56.120 -2.831 -1.466 0.287 C2 37T 12 37T O2 O2 O 0 1 N N N 8.393 23.335 55.205 -2.502 -2.348 1.085 O2 37T 13 37T HN1 HN1 H 0 1 N N N 9.181 22.741 57.443 -4.863 -1.707 0.619 HN1 37T 14 37T H131 1H13 H 0 0 N N N 5.022 20.146 60.304 -5.865 1.489 -2.664 H131 37T 15 37T H132 2H13 H 0 0 N N N 5.919 21.639 60.742 -5.134 3.119 -2.477 H132 37T 16 37T H133 3H13 H 0 0 N N N 4.124 21.616 60.811 -4.933 2.232 -4.009 H133 37T 17 37T H8 H8 H 0 1 N N N 2.842 21.533 58.439 -2.314 2.595 -3.500 H8 37T 18 37T H121 1H12 H 0 0 N N N 4.672 23.278 54.628 -0.150 -0.697 0.680 H121 37T 19 37T H122 2H12 H 0 0 N N N 6.191 24.150 54.229 0.072 -0.285 -1.035 H122 37T 20 37T H123 3H12 H 0 0 N N N 6.029 22.404 53.838 -0.234 -1.969 -0.559 H123 37T 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 37T O6 C6 DOUB N N 1 37T C6 N1 SING N N 2 37T C6 C5 SING N N 3 37T N1 C2 SING N N 4 37T N1 HN1 SING N N 5 37T C5 C4 DOUB N N 6 37T C5 N7 SING N N 7 37T N7 C8 SING N N 8 37T N7 C13 SING N N 9 37T C13 H131 SING N N 10 37T C13 H132 SING N N 11 37T C13 H133 SING N N 12 37T C8 N9 DOUB N N 13 37T C8 H8 SING N N 14 37T N9 C4 SING N N 15 37T C4 N3 SING N N 16 37T N3 C12 SING N N 17 37T N3 C2 SING N N 18 37T C12 H121 SING N N 19 37T C12 H122 SING N N 20 37T C12 H123 SING N N 21 37T C2 O2 DOUB 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 37T SMILES ACDLabs 10.04 "O=C2N(c1ncn(c1C(=O)N2)C)C" 37T SMILES_CANONICAL CACTVS 3.341 "Cn1cnc2N(C)C(=O)NC(=O)c12" 37T SMILES CACTVS 3.341 "Cn1cnc2N(C)C(=O)NC(=O)c12" 37T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1C(=O)NC(=O)N2C" 37T SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1C(=O)NC(=O)N2C" 37T InChI InChI 1.03 "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)" 37T InChIKey InChI 1.03 YAPQBXQYLJRXSA-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 37T "SYSTEMATIC NAME" ACDLabs 10.04 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione 37T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,7-dimethylpurine-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 37T "Create component" 2007-03-02 RCSB 37T "Modify descriptor" 2011-06-04 RCSB 37T "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 37T 3,7-DIMETHYLXANTHINE ? ? 2 37T 3,7-DIMETHYLPURINE-2,6-DIONE ? ? #