data_PQ3 # _chem_comp.id PQ3 _chem_comp.name "N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H26 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Phen-DC3 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-13 _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 550.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQ3 _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 Y _chem_comp.pdbx_model_coordinates_db_code 2MGN _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 PQ3 C4 C4 C 0 1 Y N N 34.088 45.281 30.091 ? ? ? C4 PQ3 1 PQ3 C5 C5 C 0 1 Y N N 34.792 45.141 31.286 ? ? ? C5 PQ3 2 PQ3 C3 C3 C 0 1 Y N N 32.780 45.733 30.124 ? ? ? C3 PQ3 3 PQ3 C2 C2 C 0 1 Y N N 32.221 46.091 31.348 ? ? ? C2 PQ3 4 PQ3 C17 C17 C 0 1 Y N N 32.979 45.990 32.534 ? ? ? C17 PQ3 5 PQ3 "C17'" "C17'" C 0 0 Y N N 32.395 46.420 33.753 ? ? ? "C17'" PQ3 6 PQ3 "C2'" "C2'" C 0 1 Y N N 31.068 46.900 33.738 ? ? ? "C2'" PQ3 7 PQ3 C1 C1 C 0 1 Y N N 30.907 46.546 31.364 ? ? ? C1 PQ3 8 PQ3 C9 C9 C 0 1 N N N 40.841 42.108 30.959 ? ? ? C9 PQ3 9 PQ3 C13 C13 C 0 1 Y N N 41.710 43.261 35.860 ? ? ? C13 PQ3 10 PQ3 "C5'" "C5'" C 0 1 Y N N 32.480 46.752 36.092 ? ? ? "C5'" PQ3 11 PQ3 C6 C6 C 0 1 N N N 36.188 44.566 31.245 ? ? ? C6 PQ3 12 PQ3 "C1'" "C1'" C 0 1 Y N N 30.331 46.950 32.557 ? ? ? "C1'" PQ3 13 PQ3 "C3'" "C3'" C 0 1 Y N N 30.455 47.308 34.921 ? ? ? "C3'" PQ3 14 PQ3 "C4'" "C4'" C 0 1 Y N N 31.170 47.233 36.107 ? ? ? "C4'" PQ3 15 PQ3 "C6'" "C6'" C 0 1 N N N 33.225 46.627 37.402 ? ? ? "C6'" PQ3 16 PQ3 C12 C12 C 0 1 Y N N 42.349 42.421 34.953 ? ? ? C12 PQ3 17 PQ3 "C7'" "C7'" C 0 1 Y N N 35.415 45.880 38.403 ? ? ? "C7'" PQ3 18 PQ3 "C16'" "C16'" C 0 0 Y N N 36.519 45.068 38.164 ? ? ? "C16'" PQ3 19 PQ3 "C15'" "C15'" C 0 0 Y N N 37.451 44.860 39.181 ? ? ? "C15'" PQ3 20 PQ3 "C10'" "C10'" C 0 0 Y N N 37.238 45.414 40.454 ? ? ? "C10'" PQ3 21 PQ3 "C8'" "C8'" C 0 1 Y N N 35.263 46.433 39.680 ? ? ? "C8'" PQ3 22 PQ3 "C14'" "C14'" C 0 0 Y N N 38.596 44.099 38.937 ? ? ? "C14'" PQ3 23 PQ3 C11 C11 C 0 1 Y N N 41.799 42.208 33.692 ? ? ? C11 PQ3 24 PQ3 "C11'" "C11'" C 0 0 Y N N 38.208 45.241 41.450 ? ? ? "C11'" PQ3 25 PQ3 "C13'" "C13'" C 0 0 Y N N 39.547 43.918 39.940 ? ? ? "C13'" PQ3 26 PQ3 "C12'" "C12'" C 0 0 Y N N 39.357 44.497 41.193 ? ? ? "C12'" PQ3 27 PQ3 C14 C14 C 0 1 Y N N 40.505 43.870 35.515 ? ? ? C14 PQ3 28 PQ3 C7 C7 C 0 1 Y N N 38.089 43.877 32.740 ? ? ? C7 PQ3 29 PQ3 C8 C8 C 0 1 Y N N 38.769 43.041 31.851 ? ? ? C8 PQ3 30 PQ3 C16 C16 C 0 1 Y N N 38.688 44.186 33.955 ? ? ? C16 PQ3 31 PQ3 C15 C15 C 0 1 Y N N 39.926 43.626 34.268 ? ? ? C15 PQ3 32 PQ3 C10 C10 C 0 1 Y N N 40.583 42.807 33.335 ? ? ? C10 PQ3 33 PQ3 "C9'" "C9'" C 0 1 N N N 35.553 46.211 42.095 ? ? ? "C9'" PQ3 34 PQ3 N1 N1 N 0 1 Y N N 34.247 45.480 32.490 ? ? ? N1 PQ3 35 PQ3 N2 N2 N 0 1 N N N 36.785 44.404 32.446 ? ? ? N2 PQ3 36 PQ3 "N3'" "N3'" N 0 1 Y N N 36.064 46.070 40.724 ? ? ? "N3'" PQ3 37 PQ3 "N2'" "N2'" N 0 1 N N N 34.483 46.132 37.335 ? ? ? "N2'" PQ3 38 PQ3 "N1'" "N1'" N 0 1 Y N N 33.083 46.358 34.936 ? ? ? "N1'" PQ3 39 PQ3 N3 N3 N 0 1 Y N N 40.045 42.620 32.085 ? ? ? N3 PQ3 40 PQ3 "O1'" "O1'" O 0 1 N N N 32.725 46.946 38.463 ? ? ? "O1'" PQ3 41 PQ3 O1 O1 O 0 1 N N N 36.742 44.240 30.214 ? ? ? O1 PQ3 42 PQ3 HH HH H 0 1 N N N 34.558 45.039 29.149 ? ? ? HH PQ3 43 PQ3 HJ HJ H 0 1 N N N 32.202 45.807 29.215 ? ? ? HJ PQ3 44 PQ3 HK HK H 0 1 N N N 30.337 46.584 30.448 ? ? ? HK PQ3 45 PQ3 HI1 HI1 H 0 1 N N N 41.838 41.814 31.318 ? ? ? HI1 PQ3 46 PQ3 HI2 HI2 H 0 1 N N N 40.336 41.234 30.521 ? ? ? HI2 PQ3 47 PQ3 HI3 HI3 H 0 1 N N N 40.943 42.893 30.196 ? ? ? HI3 PQ3 48 PQ3 HE HE H 0 1 N N N 42.148 43.441 36.831 ? ? ? HE PQ3 49 PQ3 "HK'" "HK'" H 0 1 N N N 29.311 47.304 32.572 ? ? ? "HK'" PQ3 50 PQ3 "HJ'" "HJ'" H 0 1 N N N 29.440 47.677 34.914 ? ? ? "HJ'" PQ3 51 PQ3 "HH'" "HH'" H 0 1 N N N 30.716 47.545 37.036 ? ? ? "HH'" PQ3 52 PQ3 HF HF H 0 1 N N N 43.273 41.934 35.228 ? ? ? HF PQ3 53 PQ3 "HB'" "HB'" H 0 1 N N N 36.653 44.602 37.199 ? ? ? "HB'" PQ3 54 PQ3 "HC'" "HC'" H 0 1 N N N 34.489 47.168 39.844 ? ? ? "HC'" PQ3 55 PQ3 "HD'" "HD'" H 0 1 N N N 38.745 43.649 37.967 ? ? ? "HD'" PQ3 56 PQ3 HG HG H 0 1 N N N 42.313 41.576 32.983 ? ? ? HG PQ3 57 PQ3 "HG'" "HG'" H 0 1 N N N 38.064 45.687 42.423 ? ? ? "HG'" PQ3 58 PQ3 "HE'" "HE'" H 0 1 N N N 40.431 43.329 39.746 ? ? ? "HE'" PQ3 59 PQ3 "HF'" "HF'" H 0 1 N N N 40.101 44.369 41.965 ? ? ? "HF'" PQ3 60 PQ3 HD HD H 0 1 N N N 40.017 44.533 36.214 ? ? ? HD PQ3 61 PQ3 HC HC H 0 1 N N N 38.269 42.718 30.950 ? ? ? HC PQ3 62 PQ3 HB HB H 0 1 N N N 38.200 44.853 34.650 ? ? ? HB PQ3 63 PQ3 "HI2'" "HI2'" H 0 0 N N N 36.320 45.876 42.809 ? ? ? "HI2'" PQ3 64 PQ3 "HI3'" "HI3'" H 0 0 N N N 35.308 47.266 42.288 ? ? ? "HI3'" PQ3 65 PQ3 "HI1'" "HI1'" H 0 0 N N N 34.648 45.597 42.214 ? ? ? "HI1'" PQ3 66 PQ3 HA HA H 0 1 N N N 36.246 44.690 33.238 ? ? ? HA PQ3 67 PQ3 "HA'" "HA'" H 0 1 N N N 34.810 45.911 36.416 ? ? ? "HA'" PQ3 68 # # 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 PQ3 C4 C3 DOUB Y N 1 PQ3 C4 C5 SING Y N 2 PQ3 C3 C2 SING Y N 3 PQ3 O1 C6 DOUB N N 4 PQ3 C9 N3 SING N N 5 PQ3 C6 C5 SING N N 6 PQ3 C6 N2 SING N N 7 PQ3 C5 N1 DOUB Y N 8 PQ3 C2 C1 DOUB Y N 9 PQ3 C2 C17 SING Y N 10 PQ3 C1 "C1'" SING Y N 11 PQ3 C8 N3 DOUB Y N 12 PQ3 C8 C7 SING Y N 13 PQ3 N3 C10 SING Y N 14 PQ3 N2 C7 SING N N 15 PQ3 N1 C17 SING Y N 16 PQ3 C17 "C17'" DOUB Y N 17 PQ3 "C1'" "C2'" DOUB Y N 18 PQ3 C7 C16 DOUB Y N 19 PQ3 C10 C11 DOUB Y N 20 PQ3 C10 C15 SING Y N 21 PQ3 C11 C12 SING Y N 22 PQ3 "C2'" "C17'" SING Y N 23 PQ3 "C2'" "C3'" SING Y N 24 PQ3 "C17'" "N1'" SING Y N 25 PQ3 C16 C15 SING Y N 26 PQ3 C15 C14 DOUB Y N 27 PQ3 "C3'" "C4'" DOUB Y N 28 PQ3 "N1'" "C5'" DOUB Y N 29 PQ3 C12 C13 DOUB Y N 30 PQ3 C14 C13 SING Y N 31 PQ3 "C5'" "C4'" SING Y N 32 PQ3 "C5'" "C6'" SING N N 33 PQ3 "N2'" "C6'" SING N N 34 PQ3 "N2'" "C7'" SING N N 35 PQ3 "C6'" "O1'" DOUB N N 36 PQ3 "C16'" "C7'" DOUB Y N 37 PQ3 "C16'" "C15'" SING Y N 38 PQ3 "C7'" "C8'" SING Y N 39 PQ3 "C14'" "C15'" DOUB Y N 40 PQ3 "C14'" "C13'" SING Y N 41 PQ3 "C15'" "C10'" SING Y N 42 PQ3 "C8'" "N3'" DOUB Y N 43 PQ3 "C13'" "C12'" DOUB Y N 44 PQ3 "C10'" "N3'" SING Y N 45 PQ3 "C10'" "C11'" DOUB Y N 46 PQ3 "N3'" "C9'" SING N N 47 PQ3 "C12'" "C11'" SING Y N 48 PQ3 C4 HH SING N N 49 PQ3 C3 HJ SING N N 50 PQ3 C1 HK SING N N 51 PQ3 C9 HI1 SING N N 52 PQ3 C9 HI2 SING N N 53 PQ3 C9 HI3 SING N N 54 PQ3 C13 HE SING N N 55 PQ3 "C1'" "HK'" SING N N 56 PQ3 "C3'" "HJ'" SING N N 57 PQ3 "C4'" "HH'" SING N N 58 PQ3 C12 HF SING N N 59 PQ3 "C16'" "HB'" SING N N 60 PQ3 "C8'" "HC'" SING N N 61 PQ3 "C14'" "HD'" SING N N 62 PQ3 C11 HG SING N N 63 PQ3 "C11'" "HG'" SING N N 64 PQ3 "C13'" "HE'" SING N N 65 PQ3 "C12'" "HF'" SING N N 66 PQ3 C14 HD SING N N 67 PQ3 C8 HC SING N N 68 PQ3 C16 HB SING N N 69 PQ3 "C9'" "HI2'" SING N N 70 PQ3 "C9'" "HI3'" SING N N 71 PQ3 "C9'" "HI1'" SING N N 72 PQ3 N2 HA SING N N 73 PQ3 "N2'" "HA'" SING N N 74 # # 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 PQ3 InChI InChI 1.03 "InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42)" PQ3 InChIKey InChI 1.03 TXHVLDXCHPTTDG-UHFFFAOYSA-N PQ3 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17" PQ3 SMILES CACTVS 3.385 "Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17" PQ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C" PQ3 SMILES "OpenEye OEToolkits" 1.7.6 "C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C" # _pdbx_chem_comp_identifier.comp_id PQ3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PQ3 "Create component" 2013-11-13 RCSB PQ3 "Initial release" 2014-01-22 RCSB PQ3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PQ3 _pdbx_chem_comp_synonyms.name Phen-DC3 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##