data_DW0 # _chem_comp.id DW0 _chem_comp.name "1,1'-PROPANE-1,3-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 "C17 H20 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;BISDIONIN C; 1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DION E ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-10 _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 400.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DW0 _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 2YBT _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 DW0 N1 N1 N 0 1 N N N 26.773 -31.740 -41.844 2.444 -0.485 -0.850 N1 DW0 1 DW0 C2 C2 C 0 1 N N N 27.631 -30.810 -41.305 2.984 -1.572 -0.273 C2 DW0 2 DW0 O2 O2 O 0 1 N N N 28.855 -30.784 -41.650 2.466 -2.657 -0.452 O2 DW0 3 DW0 N3 N3 N 0 1 N N N 27.088 -29.917 -40.383 4.086 -1.490 0.497 N3 DW0 4 DW0 C4 C4 C 0 1 Y N N 25.688 -30.021 -39.998 4.693 -0.264 0.714 C4 DW0 5 DW0 C5 C5 C 0 1 Y N N 24.820 -30.987 -40.576 4.146 0.869 0.123 C5 DW0 6 DW0 C6 C6 C 0 1 N N N 25.386 -31.843 -41.526 2.990 0.737 -0.677 C6 DW0 7 DW0 O6 O6 O 0 1 N N N 24.713 -32.709 -42.126 2.492 1.715 -1.205 O6 DW0 8 DW0 N7 N7 N 0 1 Y N N 23.588 -30.806 -40.007 4.944 1.928 0.506 N7 DW0 9 DW0 C8 C8 C 0 1 Y N N 23.674 -29.792 -39.132 5.918 1.424 1.289 C8 DW0 10 DW0 N9 N9 N 0 1 Y N N 24.930 -29.299 -39.134 5.764 0.130 1.408 N9 DW0 11 DW0 N10 N10 N 0 1 N N N 28.505 -36.187 -43.299 -2.446 -0.484 -0.853 N10 DW0 12 DW0 CA0 CA0 C 0 1 N N N 28.162 -34.768 -43.554 -1.250 -0.629 -1.686 CA0 DW0 13 DW0 CAA CAA C 0 1 N N N 22.250 -31.537 -40.242 4.766 3.333 0.131 CAA DW0 14 DW0 CAB CAB C 0 1 N N N 25.656 -39.850 -42.890 -4.758 3.337 0.140 CAB DW0 15 DW0 CAC CAC C 0 1 N N N 28.036 -28.912 -39.787 4.643 -2.700 1.108 CAC DW0 16 DW0 CAD CAD C 0 1 N N N 31.640 -38.289 -42.816 -4.652 -2.700 1.095 CAD DW0 17 DW0 OAF OAF O 0 1 N N N 26.260 -36.708 -43.369 -2.490 1.716 -1.204 OAF DW0 18 DW0 OAH OAH O 0 1 N N N 30.806 -35.835 -43.234 -2.477 -2.659 -0.467 OAH DW0 19 DW0 CAJ CAJ C 0 1 Y N N 27.990 -40.650 -42.622 -5.911 1.428 1.297 CAJ DW0 20 DW0 CAK CAK C 0 1 N N N 27.346 -32.641 -42.860 1.249 -0.629 -1.684 CAK DW0 21 DW0 CAL CAL C 0 1 N N N 27.560 -34.052 -42.335 -0.001 -0.478 -0.815 CAL DW0 22 DW0 NAN NAN N 0 1 Y N N 29.247 -40.120 -42.634 -5.759 0.133 1.413 NAN DW0 23 DW0 CAP CAP C 0 1 N N N 27.433 -37.136 -43.218 -2.989 0.739 -0.677 CAP DW0 24 DW0 CAR CAR C 0 1 N N N 29.858 -36.610 -43.184 -2.990 -1.572 -0.282 CAR DW0 25 DW0 CAT CAT C 0 1 Y N N 29.155 -38.826 -42.843 -4.691 -0.261 0.715 CAT DW0 26 DW0 CAV CAV C 0 1 Y N N 27.792 -38.475 -42.973 -4.142 0.871 0.126 CAV DW0 27 DW0 NAX NAX N 0 1 Y N N 27.123 -39.635 -42.819 -4.937 1.931 0.513 NAX DW0 28 DW0 NAZ NAZ N 0 1 N N N 30.183 -37.907 -42.954 -4.090 -1.489 0.491 NAZ DW0 29 DW0 H8 H8 H 0 1 N N N 22.862 -29.427 -38.520 6.706 2.001 1.749 H8 DW0 30 DW0 HA0 HA0 H 0 1 N N N 29.083 -34.240 -43.841 -1.249 -1.613 -2.154 HA0 DW0 31 DW0 HA0A HA0A H 0 0 N N N 27.424 -34.736 -44.369 -1.249 0.140 -2.458 HA0A DW0 32 DW0 HAA HAA H 0 1 N N N 21.476 -31.104 -39.591 4.132 3.828 0.867 HAA DW0 33 DW0 HAAA HAAA H 0 0 N N N 21.950 -31.423 -41.294 5.738 3.826 0.100 HAAA DW0 34 DW0 HAAB HAAB H 0 0 N N N 22.370 -32.605 -40.008 4.297 3.391 -0.851 HAAB DW0 35 DW0 HAB HAB H 0 1 N N N 25.151 -38.887 -43.055 -4.120 3.829 0.875 HAB DW0 36 DW0 HABA HABA H 0 0 N N N 25.425 -40.532 -43.722 -4.291 3.395 -0.843 HABA DW0 37 DW0 HABB HABB H 0 0 N N N 25.304 -40.291 -41.946 -5.728 3.832 0.112 HABB DW0 38 DW0 HAC HAC H 0 1 N N N 27.492 -28.269 -39.080 4.036 -3.561 0.828 HAC DW0 39 DW0 HACA HACA H 0 0 N N N 28.843 -29.439 -39.257 5.665 -2.846 0.758 HACA DW0 40 DW0 HACB HACB H 0 0 N N N 28.466 -28.294 -40.589 4.642 -2.592 2.193 HACB DW0 41 DW0 HAD HAD H 0 1 N N N 31.720 -39.371 -42.634 -4.050 -3.562 0.809 HAD DW0 42 DW0 HADA HADA H 0 0 N N N 32.175 -38.032 -43.742 -4.649 -2.599 2.181 HADA DW0 43 DW0 HADB HADB H 0 0 N N N 32.084 -37.741 -41.972 -5.675 -2.839 0.746 HADB DW0 44 DW0 HAJ HAJ H 0 1 N N N 27.736 -41.690 -42.481 -6.697 2.006 1.760 HAJ DW0 45 DW0 HAK HAK H 0 1 N N N 26.654 -32.688 -43.713 1.250 0.140 -2.456 HAK DW0 46 DW0 HAKA HAKA H 0 0 N N N 28.319 -32.236 -43.176 1.249 -1.614 -2.152 HAKA DW0 47 DW0 HAL HAL H 0 1 N N N 26.617 -34.517 -42.010 -0.001 0.507 -0.347 HAL DW0 48 DW0 HALA HALA H 0 0 N N N 28.240 -34.070 -41.471 -0.002 -1.247 -0.043 HALA DW0 49 # # 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 DW0 N1 C2 SING N N 1 DW0 N1 C6 SING N N 2 DW0 N1 CAK SING N N 3 DW0 C2 O2 DOUB N N 4 DW0 C2 N3 SING N N 5 DW0 N3 C4 SING N N 6 DW0 N3 CAC SING N N 7 DW0 C4 C5 DOUB Y N 8 DW0 C4 N9 SING Y N 9 DW0 C5 C6 SING N N 10 DW0 C5 N7 SING Y N 11 DW0 C6 O6 DOUB N N 12 DW0 N7 C8 SING Y N 13 DW0 N7 CAA SING N N 14 DW0 C8 N9 DOUB Y N 15 DW0 N10 CA0 SING N N 16 DW0 N10 CAP SING N N 17 DW0 N10 CAR SING N N 18 DW0 CA0 CAL SING N N 19 DW0 CAB NAX SING N N 20 DW0 CAD NAZ SING N N 21 DW0 OAF CAP DOUB N N 22 DW0 OAH CAR DOUB N N 23 DW0 CAJ NAN DOUB Y N 24 DW0 CAJ NAX SING Y N 25 DW0 CAK CAL SING N N 26 DW0 NAN CAT SING Y N 27 DW0 CAP CAV SING N N 28 DW0 CAR NAZ SING N N 29 DW0 CAT CAV DOUB Y N 30 DW0 CAT NAZ SING N N 31 DW0 CAV NAX SING Y N 32 DW0 C8 H8 SING N N 33 DW0 CA0 HA0 SING N N 34 DW0 CA0 HA0A SING N N 35 DW0 CAA HAA SING N N 36 DW0 CAA HAAA SING N N 37 DW0 CAA HAAB SING N N 38 DW0 CAB HAB SING N N 39 DW0 CAB HABA SING N N 40 DW0 CAB HABB SING N N 41 DW0 CAC HAC SING N N 42 DW0 CAC HACA SING N N 43 DW0 CAC HACB SING N N 44 DW0 CAD HAD SING N N 45 DW0 CAD HADA SING N N 46 DW0 CAD HADB SING N N 47 DW0 CAJ HAJ SING N N 48 DW0 CAK HAK SING N N 49 DW0 CAK HAKA SING N N 50 DW0 CAL HAL SING N N 51 DW0 CAL HALA SING N N 52 # # 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 DW0 SMILES ACDLabs 12.01 "O=C2c1n(cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C" DW0 SMILES_CANONICAL CACTVS 3.370 "Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12" DW0 SMILES CACTVS 3.370 "Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12" DW0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(ncn4C)N(C3=O)C" DW0 SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(ncn4C)N(C3=O)C" DW0 InChI InChI 1.03 "InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3" DW0 InChIKey InChI 1.03 KEPIKAFUZRKZMT-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 DW0 "SYSTEMATIC NAME" ACDLabs 12.01 "1,1'-propane-1,3-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)" DW0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl]-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 DW0 "Create component" 2011-03-10 EBI DW0 "Modify aromatic_flag" 2011-06-04 RCSB DW0 "Modify descriptor" 2011-06-04 RCSB DW0 "Modify synonyms" 2020-06-05 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 DW0 "BISDIONIN C" ? ? 2 DW0 "1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE" ? ? ##