data_PD6 # _chem_comp.id PD6 _chem_comp.name "5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-13 _chem_comp.pdbx_modified_date 2012-01-05 _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 293.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PD6 _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 Y _chem_comp.pdbx_model_coordinates_db_code 3HDZ _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 PD6 N3 N3 N 0 1 N N N 20.152 -6.749 11.903 ? ? ? N3 PD6 1 PD6 C4 C4 C 0 1 Y N N 18.255 -5.251 11.859 ? ? ? C4 PD6 2 PD6 C5 C5 C 0 1 Y N N 18.217 -5.172 14.564 ? ? ? C5 PD6 3 PD6 C6 C6 C 0 1 N N N 20.121 -6.696 14.677 ? ? ? C6 PD6 4 PD6 C7 C7 C 0 1 N N N 21.054 -7.474 12.610 ? ? ? C7 PD6 5 PD6 C8 C8 C 0 1 N N N 20.289 -6.868 10.453 ? ? ? C8 PD6 6 PD6 C15 C15 C 0 1 Y N N 16.279 -3.697 11.750 ? ? ? C15 PD6 7 PD6 C17 C17 C 0 1 Y N N 15.045 -3.427 12.345 ? ? ? C17 PD6 8 PD6 C20 C20 C 0 1 Y N N 14.060 -2.715 11.660 ? ? ? C20 PD6 9 PD6 C21 C21 C 0 1 Y N N 15.510 -2.535 9.743 ? ? ? C21 PD6 10 PD6 C22 C22 C 0 1 Y N N 14.286 -2.264 10.356 ? ? ? C22 PD6 11 PD6 C1 C1 C 0 1 Y N N 19.212 -6.000 12.547 ? ? ? C1 PD6 12 PD6 C2 C2 C 0 1 Y N N 19.188 -5.962 13.942 ? ? ? C2 PD6 13 PD6 C9 C9 C 0 1 Y N N 17.299 -4.475 12.512 ? ? ? C9 PD6 14 PD6 N10 N10 N 0 1 Y N N 17.308 -4.456 13.867 ? ? ? N10 PD6 15 PD6 N11 N11 N 0 1 N N N 18.088 -5.051 15.890 ? ? ? N11 PD6 16 PD6 C12 C12 C 0 1 N N N 21.065 -7.458 13.997 ? ? ? C12 PD6 17 PD6 O13 O13 O 0 1 N N N 20.190 -6.733 15.998 ? ? ? O13 PD6 18 PD6 C14 C14 C 0 1 N N N 21.322 -5.881 9.890 ? ? ? C14 PD6 19 PD6 C16 C16 C 0 1 N N N 21.079 -4.400 10.212 ? ? ? C16 PD6 20 PD6 C18 C18 C 0 1 Y N N 16.481 -3.247 10.443 ? ? ? C18 PD6 21 PD6 C19 C19 C 0 1 N N N 22.130 -3.450 9.619 ? ? ? C19 PD6 22 PD6 H4 H4 H 0 1 N N N 18.256 -5.274 10.779 ? ? ? H4 PD6 23 PD6 H7 H7 H 0 1 N N N 21.779 -8.076 12.082 ? ? ? H7 PD6 24 PD6 H8 H8 H 0 1 N N N 20.614 -7.891 10.213 ? ? ? H8 PD6 25 PD6 H8A H8A H 0 1 N N N 19.314 -6.638 9.998 ? ? ? H8A PD6 26 PD6 H17 H17 H 0 1 N N N 14.850 -3.774 13.349 ? ? ? H17 PD6 27 PD6 H20 H20 H 0 1 N N N 13.115 -2.510 12.141 ? ? ? H20 PD6 28 PD6 H21 H21 H 0 1 N N N 15.702 -2.196 8.736 ? ? ? H21 PD6 29 PD6 H22 H22 H 0 1 N N N 13.522 -1.712 9.829 ? ? ? H22 PD6 30 PD6 HN11 HN11 H 0 0 N N N 18.994 -5.021 16.312 ? ? ? HN11 PD6 31 PD6 HN1A HN1A H 0 0 N N N 17.594 -4.208 16.101 ? ? ? HN1A PD6 32 PD6 H12 H12 H 0 1 N N N 21.799 -8.031 14.543 ? ? ? H12 PD6 33 PD6 H14 H14 H 0 1 N N N 22.301 -6.153 10.312 ? ? ? H14 PD6 34 PD6 H14A H14A H 0 0 N N N 21.255 -5.966 8.795 ? ? ? H14A PD6 35 PD6 H16 H16 H 0 1 N N N 20.098 -4.120 9.801 ? ? ? H16 PD6 36 PD6 H16A H16A H 0 0 N N N 21.135 -4.297 11.306 ? ? ? H16A PD6 37 PD6 H18 H18 H 0 1 N N N 17.423 -3.459 9.959 ? ? ? H18 PD6 38 PD6 H19 H19 H 0 1 N N N 21.872 -3.223 8.574 ? ? ? H19 PD6 39 PD6 H19A H19A H 0 0 N N N 22.152 -2.518 10.202 ? ? ? H19A PD6 40 PD6 H19B H19B H 0 0 N N N 23.119 -3.929 9.656 ? ? ? H19B PD6 41 # # 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 PD6 N3 C7 SING N N 1 PD6 N3 C8 SING N N 2 PD6 N3 C1 SING N N 3 PD6 C4 C1 SING Y N 4 PD6 C4 C9 DOUB Y N 5 PD6 C4 H4 SING N N 6 PD6 C5 C2 SING Y N 7 PD6 C5 N10 DOUB Y N 8 PD6 C5 N11 SING N N 9 PD6 C6 C2 SING N N 10 PD6 C6 C12 SING N N 11 PD6 C6 O13 DOUB N N 12 PD6 C7 C12 DOUB N N 13 PD6 C7 H7 SING N N 14 PD6 C8 C14 SING N N 15 PD6 C8 H8 SING N N 16 PD6 C8 H8A SING N N 17 PD6 C15 C17 DOUB Y N 18 PD6 C15 C9 SING Y N 19 PD6 C15 C18 SING Y N 20 PD6 C17 C20 SING Y N 21 PD6 C17 H17 SING N N 22 PD6 C20 C22 DOUB Y N 23 PD6 C20 H20 SING N N 24 PD6 C21 C22 SING Y N 25 PD6 C21 C18 DOUB Y N 26 PD6 C21 H21 SING N N 27 PD6 C22 H22 SING N N 28 PD6 C1 C2 DOUB Y N 29 PD6 C9 N10 SING Y N 30 PD6 N11 HN11 SING N N 31 PD6 N11 HN1A SING N N 32 PD6 C12 H12 SING N N 33 PD6 C14 C16 SING N N 34 PD6 C14 H14 SING N N 35 PD6 C14 H14A SING N N 36 PD6 C16 C19 SING N N 37 PD6 C16 H16 SING N N 38 PD6 C16 H16A SING N N 39 PD6 C18 H18 SING N N 40 PD6 C19 H19 SING N N 41 PD6 C19 H19A SING N N 42 PD6 C19 H19B SING N N 43 # # 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 PD6 InChI InChI 1.03 "InChI=1S/C18H19N3O/c1-2-3-10-21-11-9-16(22)17-15(21)12-14(20-18(17)19)13-7-5-4-6-8-13/h4-9,11-12H,2-3,10H2,1H3,(H2,19,20)" PD6 InChIKey InChI 1.03 RLCFNIHFDBMYES-UHFFFAOYSA-N PD6 SMILES_CANONICAL CACTVS 3.385 "CCCCN1C=CC(=O)c2c(N)nc(cc12)c3ccccc3" PD6 SMILES CACTVS 3.385 "CCCCN1C=CC(=O)c2c(N)nc(cc12)c3ccccc3" PD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CCCCN1C=CC(=O)c2c1cc(nc2N)c3ccccc3" PD6 SMILES "OpenEye OEToolkits" 1.7.5 "CCCCN1C=CC(=O)c2c1cc(nc2N)c3ccccc3" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PD6 "Create component" 2009-05-13 RCSB PD6 "Modify aromatic_flag" 2011-06-04 RCSB PD6 "Modify descriptor" 2011-06-04 RCSB PD6 "Modify descriptor" 2012-01-05 RCSB ##