data_D1H # _chem_comp.id D1H _chem_comp.name "1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-08 _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 386.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D1H _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 2IUZ _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 D1H O6 O6 O 0 1 N N N 95.330 67.469 -6.707 1.871 1.884 -0.411 O6 D1H 1 D1H C6 C6 C 0 1 Y N N 94.166 67.622 -6.343 2.473 0.831 -0.307 C6 D1H 2 D1H C5 C5 C 0 1 Y N N 93.865 68.436 -5.255 3.863 0.824 -0.062 C5 D1H 3 D1H N7 N7 N 0 1 Y N N 94.595 69.061 -4.338 4.823 1.802 0.099 N7 D1H 4 D1H CAA CAA C 0 1 N N N 96.074 69.133 -4.309 4.607 3.251 0.061 CAA D1H 5 D1H C8 C8 C 0 1 Y N N 93.799 69.648 -3.448 5.997 1.173 0.303 C8 D1H 6 D1H N9 N9 N 0 1 Y N N 92.540 69.404 -3.804 5.814 -0.123 0.272 N9 D1H 7 D1H C4 C4 C 0 1 Y N N 92.539 68.665 -4.910 4.525 -0.393 0.048 C4 D1H 8 D1H N3 N3 N 0 1 Y N N 91.497 68.102 -5.661 3.796 -1.564 -0.077 N3 D1H 9 D1H CAC CAC C 0 1 N N N 90.093 68.350 -5.270 4.469 -2.860 0.040 CAC D1H 10 D1H C2 C2 C 0 1 Y N N 91.795 67.279 -6.757 2.470 -1.514 -0.306 C2 D1H 11 D1H O2 O2 O 0 1 N N N 90.903 66.844 -7.486 1.847 -2.552 -0.413 O2 D1H 12 D1H N1 N1 N 0 1 Y N N 93.132 67.015 -7.073 1.818 -0.344 -0.420 N1 D1H 13 D1H CAK CAK C 0 1 N N N 93.448 65.853 -7.930 0.374 -0.344 -0.669 CAK D1H 14 D1H CAL CAL C 0 1 N N N 93.584 66.254 -9.399 -0.374 -0.343 0.666 CAL D1H 15 D1H NBB NBB N 0 1 Y N N 93.835 65.003 -10.142 -1.817 -0.343 0.417 NBB D1H 16 D1H CAP CAP C 0 1 Y N N 95.148 64.531 -10.291 -2.473 0.831 0.308 CAP D1H 17 D1H OAF OAF O 0 1 N N N 96.078 65.122 -9.744 -1.872 1.885 0.418 OAF D1H 18 D1H CAV CAV C 0 1 Y N N 95.385 63.352 -10.990 -3.863 0.824 0.064 CAV D1H 19 D1H NAX NAX N 0 1 Y N N 96.480 62.655 -11.273 -4.823 1.802 -0.101 NAX D1H 20 D1H CAB CAB C 0 1 N N N 97.860 63.037 -10.892 -4.607 3.250 -0.065 CAB D1H 21 D1H CAJ CAJ C 0 1 Y N N 96.156 61.558 -11.952 -5.997 1.172 -0.302 CAJ D1H 22 D1H NAN NAN N 0 1 Y N N 94.833 61.551 -12.108 -5.814 -0.124 -0.270 NAN D1H 23 D1H CAT CAT C 0 1 Y N N 94.323 62.638 -11.533 -4.525 -0.393 -0.049 CAT D1H 24 D1H NAZ NAZ N 0 1 Y N N 93.008 63.102 -11.387 -3.796 -1.564 0.077 NAZ D1H 25 D1H CAD CAD C 0 1 N N N 91.889 62.353 -12.001 -4.469 -2.860 -0.038 CAD D1H 26 D1H CAR CAR C 0 1 Y N N 92.759 64.288 -10.684 -2.470 -1.513 0.305 CAR D1H 27 D1H OAH OAH O 0 1 N N N 91.606 64.671 -10.479 -1.847 -2.552 0.413 OAH D1H 28 D1H HAA1 1HAA H 0 0 N N N 96.473 68.254 -3.783 4.728 3.610 -0.961 HAA1 D1H 29 D1H HAA2 2HAA H 0 0 N N N 96.386 70.048 -3.784 3.598 3.476 0.408 HAA2 D1H 30 D1H HAA3 3HAA H 0 0 N N N 96.461 69.151 -5.339 5.332 3.744 0.708 HAA3 D1H 31 D1H H8 H8 H 0 1 N N N 94.118 70.221 -2.590 6.945 1.663 0.467 H8 D1H 32 D1H HAC1 1HAC H 0 0 N N N 89.461 67.526 -5.632 4.460 -3.181 1.082 HAC1 D1H 33 D1H HAC2 2HAC H 0 0 N N N 89.751 69.297 -5.713 3.948 -3.597 -0.571 HAC2 D1H 34 D1H HAC3 3HAC H 0 0 N N N 90.022 68.412 -4.174 5.499 -2.767 -0.302 HAC3 D1H 35 D1H HAK1 1HAK H 0 0 N N N 92.624 65.129 -7.846 0.104 0.546 -1.238 HAK1 D1H 36 D1H HAK2 2HAK H 0 0 N N N 94.399 65.415 -7.594 0.104 -1.234 -1.236 HAK2 D1H 37 D1H HAL1 1HAL H 0 0 N N N 94.401 66.977 -9.543 -0.103 -1.233 1.235 HAL1 D1H 38 D1H HAL2 2HAL H 0 0 N N N 92.663 66.738 -9.755 -0.103 0.547 1.233 HAL2 D1H 39 D1H HAB1 1HAB H 0 0 N N N 98.287 62.263 -10.236 -4.727 3.610 0.957 HAB1 D1H 40 D1H HAB2 2HAB H 0 0 N N N 97.840 63.999 -10.360 -3.599 3.476 -0.413 HAB2 D1H 41 D1H HAB3 3HAB H 0 0 N N N 98.478 63.132 -11.797 -5.333 3.743 -0.711 HAB3 D1H 42 D1H HAJ HAJ H 0 1 N N N 96.843 60.807 -12.313 -6.946 1.662 -0.466 HAJ D1H 43 D1H HAD1 1HAD H 0 0 N N N 92.260 61.393 -12.389 -3.740 -3.661 0.088 HAD1 D1H 44 D1H HAD2 2HAD H 0 0 N N N 91.463 62.942 -12.826 -5.234 -2.942 0.733 HAD2 D1H 45 D1H HAD3 3HAD H 0 0 N N N 91.113 62.167 -11.244 -4.933 -2.943 -1.021 HAD3 D1H 46 # # 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 D1H O6 C6 DOUB N N 1 D1H C6 C5 SING Y N 2 D1H C6 N1 SING Y N 3 D1H C5 N7 SING Y N 4 D1H C5 C4 DOUB Y N 5 D1H N7 CAA SING N N 6 D1H N7 C8 SING Y N 7 D1H CAA HAA1 SING N N 8 D1H CAA HAA2 SING N N 9 D1H CAA HAA3 SING N N 10 D1H C8 N9 DOUB Y N 11 D1H C8 H8 SING N N 12 D1H N9 C4 SING Y N 13 D1H C4 N3 SING Y N 14 D1H N3 CAC SING N N 15 D1H N3 C2 SING Y N 16 D1H CAC HAC1 SING N N 17 D1H CAC HAC2 SING N N 18 D1H CAC HAC3 SING N N 19 D1H C2 O2 DOUB N N 20 D1H C2 N1 SING Y N 21 D1H N1 CAK SING N N 22 D1H CAK CAL SING N N 23 D1H CAK HAK1 SING N N 24 D1H CAK HAK2 SING N N 25 D1H CAL NBB SING N N 26 D1H CAL HAL1 SING N N 27 D1H CAL HAL2 SING N N 28 D1H NBB CAP SING Y N 29 D1H NBB CAR SING Y N 30 D1H CAP OAF DOUB N N 31 D1H CAP CAV SING Y N 32 D1H CAV NAX SING Y N 33 D1H CAV CAT DOUB Y N 34 D1H NAX CAB SING N N 35 D1H NAX CAJ SING Y N 36 D1H CAB HAB1 SING N N 37 D1H CAB HAB2 SING N N 38 D1H CAB HAB3 SING N N 39 D1H CAJ NAN DOUB Y N 40 D1H CAJ HAJ SING N N 41 D1H NAN CAT SING Y N 42 D1H CAT NAZ SING Y N 43 D1H NAZ CAD SING N N 44 D1H NAZ CAR SING Y N 45 D1H CAD HAD1 SING N N 46 D1H CAD HAD2 SING N N 47 D1H CAD HAD3 SING N N 48 D1H CAR OAH DOUB N N 49 # # 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 D1H SMILES ACDLabs 10.04 "O=C2c1n(cnc1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C" D1H SMILES_CANONICAL CACTVS 3.341 "Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12" D1H SMILES CACTVS 3.341 "Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12" D1H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C" D1H SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C" D1H InChI InChI 1.03 "InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3" D1H InChIKey InChI 1.03 DHOOHIKQTUGDOW-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 D1H "SYSTEMATIC NAME" ACDLabs 10.04 "1,1'-ethane-1,2-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)" D1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[2-(3,7-dimethyl-2,6-dioxo-purin-1-yl)ethyl]-3,7-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 D1H "Create component" 2006-06-08 EBI D1H "Modify descriptor" 2011-06-04 RCSB D1H "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D1H _pdbx_chem_comp_synonyms.name "1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##