data_PNX # _chem_comp.id PNX _chem_comp.name "3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PENTOXIFYLLINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-28 _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 278.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PNX _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 2A3C _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 PNX CAA CAA C 0 1 N N N 74.525 12.331 -4.723 -6.795 0.472 1.321 CAA PNX 1 PNX CAM CAM C 0 1 N N N 74.479 10.808 -4.592 -5.671 0.300 0.332 CAM PNX 2 PNX OAD OAD O 0 1 N N N 75.528 10.173 -4.504 -5.911 0.239 -0.850 OAD PNX 3 PNX CAJ CAJ C 0 1 N N N 73.121 10.096 -4.596 -4.248 0.205 0.818 CAJ PNX 4 PNX CAH CAH C 0 1 N N N 73.236 8.569 -4.546 -3.311 0.035 -0.380 CAH PNX 5 PNX CAI CAI C 0 1 N N N 73.425 8.000 -3.138 -1.866 -0.062 0.114 CAI PNX 6 PNX CAK CAK C 0 1 N N N 73.638 6.485 -3.221 -0.928 -0.232 -1.084 CAK PNX 7 PNX N1 N1 N 0 1 Y N N 73.510 5.814 -1.906 0.455 -0.325 -0.611 N1 PNX 8 PNX C6 C6 C 0 1 Y N N 74.649 5.479 -1.159 1.189 0.800 -0.479 C6 PNX 9 PNX O6 O6 O 0 1 N N N 75.765 5.777 -1.580 0.707 1.885 -0.749 O6 PNX 10 PNX C5 C5 C 0 1 Y N N 74.522 4.806 0.053 2.520 0.704 -0.017 C5 PNX 11 PNX N7 N7 N 0 1 Y N N 75.376 4.409 0.992 3.529 1.614 0.224 N7 PNX 12 PNX CAB CAB C 0 1 N N N 76.848 4.570 0.956 3.453 3.067 0.052 CAB PNX 13 PNX C8 C8 C 0 1 Y N N 74.718 3.833 1.996 4.597 0.913 0.653 C8 PNX 14 PNX N9 N9 N 0 1 Y N N 73.421 3.858 1.699 4.304 -0.362 0.683 N9 PNX 15 PNX C4 C4 C 0 1 Y N N 73.260 4.450 0.517 3.045 -0.547 0.279 C4 PNX 16 PNX N3 N3 N 0 1 Y N N 72.115 4.772 -0.221 2.241 -1.664 0.122 N3 PNX 17 PNX CAC CAC C 0 1 N N N 70.784 4.360 0.279 2.768 -2.995 0.433 CAC PNX 18 PNX C2 C2 C 0 1 Y N N 72.236 5.467 -1.432 0.975 -1.529 -0.316 C2 PNX 19 PNX O2 O2 O 0 1 N N N 71.234 5.830 -2.047 0.284 -2.521 -0.447 O2 PNX 20 PNX HAA1 1HAA H 0 0 N N N 73.573 12.906 -4.802 -6.388 0.506 2.332 HAA1 PNX 21 PNX HAA2 2HAA H 0 0 N N N 75.118 12.742 -3.873 -7.325 1.402 1.111 HAA2 PNX 22 PNX HAA3 3HAA H 0 0 N N N 75.172 12.592 -5.592 -7.486 -0.367 1.236 HAA3 PNX 23 PNX HAJ1 1HAJ H 0 0 N N N 72.474 10.471 -3.768 -4.148 -0.654 1.482 HAJ1 PNX 24 PNX HAJ2 2HAJ H 0 0 N N N 72.507 10.418 -5.469 -3.986 1.115 1.358 HAJ2 PNX 25 PNX HAH1 1HAH H 0 0 N N N 72.358 8.095 -5.043 -3.411 0.893 -1.044 HAH1 PNX 26 PNX HAH2 2HAH H 0 0 N N N 74.050 8.216 -5.221 -3.572 -0.875 -0.919 HAH2 PNX 27 PNX HAI1 1HAI H 0 0 N N N 74.247 8.510 -2.584 -1.765 -0.920 0.778 HAI1 PNX 28 PNX HAI2 2HAI H 0 0 N N N 72.583 8.269 -2.458 -1.604 0.848 0.654 HAI2 PNX 29 PNX HAK1 1HAK H 0 0 N N N 72.953 6.026 -3.971 -1.029 0.626 -1.748 HAK1 PNX 30 PNX HAK2 2HAK H 0 0 N N N 74.616 6.245 -3.698 -1.190 -1.142 -1.623 HAK2 PNX 31 PNX HAB1 1HAB H 0 0 N N N 77.564 4.237 1.743 3.759 3.330 -0.960 HAB1 PNX 32 PNX HAB2 2HAB H 0 0 N N N 77.191 4.106 0.002 2.428 3.399 0.220 HAB2 PNX 33 PNX HAB3 3HAB H 0 0 N N N 77.041 5.656 0.793 4.114 3.553 0.770 HAB3 PNX 34 PNX H8 H8 H 0 1 N N N 75.167 3.410 2.910 5.550 1.339 0.930 H8 PNX 35 PNX HAC1 1HAC H 0 0 N N N 69.871 4.616 -0.308 2.574 -3.228 1.480 HAC1 PNX 36 PNX HAC2 2HAC H 0 0 N N N 70.795 3.259 0.454 2.281 -3.736 -0.201 HAC2 PNX 37 PNX HAC3 3HAC H 0 0 N N N 70.658 4.747 1.316 3.843 -3.012 0.250 HAC3 PNX 38 # # 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 PNX CAA CAM SING N N 1 PNX CAA HAA1 SING N N 2 PNX CAA HAA2 SING N N 3 PNX CAA HAA3 SING N N 4 PNX CAM OAD DOUB N N 5 PNX CAM CAJ SING N N 6 PNX CAJ CAH SING N N 7 PNX CAJ HAJ1 SING N N 8 PNX CAJ HAJ2 SING N N 9 PNX CAH CAI SING N N 10 PNX CAH HAH1 SING N N 11 PNX CAH HAH2 SING N N 12 PNX CAI CAK SING N N 13 PNX CAI HAI1 SING N N 14 PNX CAI HAI2 SING N N 15 PNX CAK N1 SING N N 16 PNX CAK HAK1 SING N N 17 PNX CAK HAK2 SING N N 18 PNX N1 C6 SING Y N 19 PNX N1 C2 SING Y N 20 PNX C6 O6 DOUB N N 21 PNX C6 C5 SING Y N 22 PNX C5 N7 SING Y N 23 PNX C5 C4 DOUB Y N 24 PNX N7 CAB SING N N 25 PNX N7 C8 SING Y N 26 PNX CAB HAB1 SING N N 27 PNX CAB HAB2 SING N N 28 PNX CAB HAB3 SING N N 29 PNX C8 N9 DOUB Y N 30 PNX C8 H8 SING N N 31 PNX N9 C4 SING Y N 32 PNX C4 N3 SING Y N 33 PNX N3 CAC SING N N 34 PNX N3 C2 SING Y N 35 PNX CAC HAC1 SING N N 36 PNX CAC HAC2 SING N N 37 PNX CAC HAC3 SING N N 38 PNX C2 O2 DOUB N N 39 # # 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 PNX SMILES ACDLabs 10.04 "O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C" PNX SMILES_CANONICAL CACTVS 3.341 "Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12" PNX SMILES CACTVS 3.341 "Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12" PNX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C" PNX SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C" PNX InChI InChI 1.03 "InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3" PNX InChIKey InChI 1.03 BYPFEZZEUUWMEJ-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 PNX "SYSTEMATIC NAME" ACDLabs 10.04 "3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione" PNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,7-dimethyl-1-(5-oxohexyl)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 PNX "Create component" 2005-06-28 RCSB PNX "Modify descriptor" 2011-06-04 RCSB PNX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PNX _pdbx_chem_comp_synonyms.name PENTOXIFYLLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##