data_CX9 # _chem_comp.id CX9 _chem_comp.name "3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]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 ;BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE ; _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 386.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CX9 _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 2YBU _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 CX9 O6 O6 O 0 1 N N N 14.512 13.224 -62.992 2.488 -1.820 -0.992 O6 CX9 1 CX9 C6 C6 C 0 1 N N N 13.441 12.630 -62.823 2.897 -0.749 -0.581 C6 CX9 2 CX9 C5 C5 C 0 1 Y N N 12.784 12.024 -63.915 4.053 -0.690 0.228 C5 CX9 3 CX9 N1 N1 N 0 1 N N N 12.856 12.570 -61.514 2.255 0.395 -0.896 N1 CX9 4 CX9 N7 N7 N 0 1 Y N N 13.039 11.896 -65.232 4.935 -1.627 0.727 N7 CX9 5 CX9 C4 C4 C 0 1 Y N N 11.552 11.359 -63.725 4.498 0.545 0.683 C4 CX9 6 CX9 CAA CAA C 0 1 N N N 14.212 12.416 -65.990 4.881 -3.075 0.516 CAA CX9 7 CX9 C8 C8 C 0 1 Y N N 12.057 11.210 -65.835 5.857 -0.956 1.446 C8 CX9 8 CX9 N9 N9 N 0 1 Y N N 11.145 10.873 -64.909 5.593 0.326 1.416 N9 CX9 9 CX9 N3 N3 N 0 1 N N N 10.958 11.276 -62.446 3.792 1.683 0.328 N3 CX9 10 CX9 CAC CAC C 0 1 N N N 9.652 10.544 -62.289 4.240 2.997 0.795 CAC CX9 11 CX9 C2 C2 C 0 1 N N N 11.614 11.876 -61.338 2.696 1.583 -0.449 C2 CX9 12 CX9 O2 O2 O 0 1 N N N 11.094 11.790 -60.222 2.092 2.593 -0.753 O2 CX9 13 CX9 CAK CAK C 0 1 N N N 13.528 13.205 -60.307 1.058 0.341 -1.739 CAK CX9 14 CX9 CAL CAL C 0 1 N N N 13.709 14.758 -60.410 -0.182 0.184 -0.856 CAL CX9 15 CX9 CA0 CA0 C 0 1 N N N 12.392 15.531 -60.286 -1.431 0.128 -1.737 CA0 CX9 16 CX9 N10 N10 N 0 1 N N N 11.410 15.065 -61.332 -2.618 -0.022 -0.891 N10 CX9 17 CX9 CAP CAP C 0 1 N N N 11.774 15.029 -62.717 -3.258 1.079 -0.440 CAP CX9 18 CX9 CAR CAR C 0 1 N N N 10.095 14.639 -60.946 -3.059 -1.252 -0.580 CAR CX9 19 CX9 OAF OAF O 0 1 N N N 12.902 15.374 -63.093 -2.859 2.192 -0.728 OAF CX9 20 CX9 CAV CAV C 0 1 Y N N 10.853 14.576 -63.668 -4.441 0.902 0.404 CAV CX9 21 CX9 NAX NAX N 0 1 Y N N 10.936 14.455 -64.995 -5.303 1.751 1.015 NAX CX9 22 CX9 CAT CAT C 0 1 Y N N 9.560 14.160 -63.304 -4.852 -0.391 0.701 CAT CX9 23 CX9 CAJ CAJ C 0 1 Y N N 9.771 13.978 -65.467 -6.199 1.059 1.656 CAJ CX9 24 CX9 NAN NAN N 0 1 Y N N 8.933 13.801 -64.436 -5.955 -0.273 1.486 NAN CX9 25 CX9 NAZ NAZ N 0 1 N N N 9.157 14.180 -61.929 -4.142 -1.454 0.191 NAZ CX9 26 CX9 CAD CAD C 0 1 N N N 7.780 13.746 -61.520 -4.570 -2.822 0.493 CAD CX9 27 CX9 OAH OAH O 0 1 N N N 9.753 14.665 -59.759 -2.458 -2.217 -1.011 OAH CX9 28 CX9 HAA HAA H 0 1 N N N 13.938 12.544 -67.048 5.450 -3.334 -0.377 HAA CX9 29 CX9 HAAA HAAA H 0 0 N N N 14.519 13.386 -65.571 5.308 -3.585 1.380 HAAA CX9 30 CX9 HAAB HAAB H 0 0 N N N 15.045 11.702 -65.911 3.843 -3.385 0.388 HAAB CX9 31 CX9 H8 H8 H 0 1 N N N 12.008 10.969 -66.887 6.688 -1.407 1.968 H8 CX9 32 CX9 HAC HAC H 0 1 N N N 9.457 10.365 -61.221 4.934 3.423 0.070 HAC CX9 33 CX9 HACA HACA H 0 0 N N N 8.839 11.151 -62.714 3.378 3.657 0.904 HACA CX9 34 CX9 HACB HACB H 0 0 N N N 9.706 9.581 -62.818 4.740 2.890 1.757 HACB CX9 35 CX9 HAK HAK H 0 1 N N N 12.905 12.996 -59.425 0.979 1.262 -2.317 HAK CX9 36 CX9 HAKA HAKA H 0 0 N N N 14.537 12.772 -60.242 1.130 -0.509 -2.418 HAKA CX9 37 CX9 HAL HAL H 0 1 N N N 14.375 15.081 -59.597 -0.102 -0.737 -0.279 HAL CX9 38 CX9 HALA HALA H 0 0 N N N 14.124 14.975 -61.405 -0.254 1.034 -0.177 HALA CX9 39 CX9 HA0 HA0 H 0 1 N N N 11.965 15.359 -59.287 -1.511 1.049 -2.314 HA0 CX9 40 CX9 HA0A HA0A H 0 0 N N N 12.591 16.603 -60.434 -1.360 -0.722 -2.416 HA0A CX9 41 CX9 HAJ HAJ H 0 1 N N N 9.548 13.772 -66.503 -7.012 1.474 2.233 HAJ CX9 42 CX9 HNAN HNAN H 0 0 N N N 7.996 13.458 -64.499 -6.474 -1.003 1.858 HNAN CX9 43 CX9 HAD HAD H 0 1 N N N 7.738 13.640 -60.426 -3.895 -3.529 0.011 HAD CX9 44 CX9 HADA HADA H 0 0 N N N 7.047 14.500 -61.843 -4.550 -2.979 1.572 HADA CX9 45 CX9 HADB HADB H 0 0 N N N 7.545 12.780 -61.991 -5.583 -2.976 0.123 HADB CX9 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 CX9 O6 C6 DOUB N N 1 CX9 C6 C5 SING N N 2 CX9 C6 N1 SING N N 3 CX9 C5 N7 SING Y N 4 CX9 C5 C4 DOUB Y N 5 CX9 N1 C2 SING N N 6 CX9 N1 CAK SING N N 7 CX9 N7 CAA SING N N 8 CX9 N7 C8 SING Y N 9 CX9 C4 N9 SING Y N 10 CX9 C4 N3 SING N N 11 CX9 CAA HAA SING N N 12 CX9 CAA HAAA SING N N 13 CX9 CAA HAAB SING N N 14 CX9 C8 N9 DOUB Y N 15 CX9 C8 H8 SING N N 16 CX9 N3 CAC SING N N 17 CX9 N3 C2 SING N N 18 CX9 CAC HAC SING N N 19 CX9 CAC HACA SING N N 20 CX9 CAC HACB SING N N 21 CX9 C2 O2 DOUB N N 22 CX9 CAK CAL SING N N 23 CX9 CAK HAK SING N N 24 CX9 CAK HAKA SING N N 25 CX9 CAL CA0 SING N N 26 CX9 CAL HAL SING N N 27 CX9 CAL HALA SING N N 28 CX9 CA0 N10 SING N N 29 CX9 CA0 HA0 SING N N 30 CX9 CA0 HA0A SING N N 31 CX9 N10 CAP SING N N 32 CX9 N10 CAR SING N N 33 CX9 CAP OAF DOUB N N 34 CX9 CAP CAV SING N N 35 CX9 CAR NAZ SING N N 36 CX9 CAR OAH DOUB N N 37 CX9 CAV NAX SING Y N 38 CX9 CAV CAT DOUB Y N 39 CX9 NAX CAJ DOUB Y N 40 CX9 CAT NAN SING Y N 41 CX9 CAT NAZ SING N N 42 CX9 CAJ NAN SING Y N 43 CX9 CAJ HAJ SING N N 44 CX9 NAN HNAN SING N N 45 CX9 NAZ CAD SING N N 46 CX9 CAD HAD SING N N 47 CX9 CAD HADA SING N N 48 CX9 CAD HADB SING 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 CX9 SMILES_CANONICAL CACTVS 3.352 "Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12" CX9 SMILES CACTVS 3.352 "Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12" CX9 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C" CX9 SMILES "OpenEye OEToolkits" 1.6.1 "Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C" CX9 InChI InChI 1.03 "InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)" CX9 InChIKey InChI 1.03 PUHJHZQYIBJCSQ-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id CX9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "3,7-dimethyl-1-[3-(3-methyl-2,6-dioxo-9H-purin-1-yl)propyl]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 CX9 "Create component" 2011-03-10 EBI CX9 "Modify descriptor" 2011-06-04 RCSB CX9 "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 CX9 "BISDIONIN F" ? ? 2 CX9 "3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE" ? ? ##