data_Q41 # _chem_comp.id Q41 _chem_comp.name "7-[(2-azanyl-3-methyl-imidazol-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-19 _chem_comp.pdbx_modified_date 2019-12-27 _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 515.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q41 _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 6UCS _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 Q41 C10 C1 C 0 1 N N N -16.045 33.970 3.940 ? ? ? C10 Q41 1 Q41 C13 C2 C 0 1 Y N N -13.617 33.599 3.037 ? ? ? C13 Q41 2 Q41 C15 C3 C 0 1 Y N N -13.511 31.341 3.379 ? ? ? C15 Q41 3 Q41 C17 C4 C 0 1 Y N N -19.991 30.625 8.400 ? ? ? C17 Q41 4 Q41 C20 C5 C 0 1 Y N N -17.938 31.833 7.971 ? ? ? C20 Q41 5 Q41 C21 C6 C 0 1 Y N N -17.201 30.757 8.475 ? ? ? C21 Q41 6 Q41 C22 C7 C 0 1 Y N N -17.847 29.623 8.957 ? ? ? C22 Q41 7 Q41 C24 C8 C 0 1 Y N N -11.863 37.061 12.989 ? ? ? C24 Q41 8 Q41 C26 C9 C 0 1 Y N N -13.120 37.322 12.435 ? ? ? C26 Q41 9 Q41 C28 C10 C 0 1 Y N N -12.511 36.062 10.469 ? ? ? C28 Q41 10 Q41 C01 C11 C 0 1 N N N -14.822 37.132 10.589 ? ? ? C01 Q41 11 Q41 C02 C12 C 0 1 N N N -15.483 36.178 8.406 ? ? ? C02 Q41 12 Q41 C03 C13 C 0 1 Y N N -15.996 35.069 7.619 ? ? ? C03 Q41 13 Q41 C04 C14 C 0 1 Y N N -16.711 34.039 8.245 ? ? ? C04 Q41 14 Q41 C05 C15 C 0 1 N N N -16.912 34.093 9.760 ? ? ? C05 Q41 15 Q41 C06 C16 C 0 1 N N N -15.672 34.722 10.429 ? ? ? C06 Q41 16 Q41 C07 C17 C 0 1 Y N N -17.200 32.984 7.462 ? ? ? C07 Q41 17 Q41 C08 C18 C 0 1 Y N N -16.970 32.991 6.081 ? ? ? C08 Q41 18 Q41 C09 C19 C 0 1 Y N N -16.275 34.021 5.454 ? ? ? C09 Q41 19 Q41 C11 C20 C 0 1 Y N N -15.787 35.058 6.233 ? ? ? C11 Q41 20 Q41 C12 C21 C 0 1 N N N -11.451 32.475 2.383 ? ? ? C12 Q41 21 Q41 C14 C22 C 0 1 Y N N -14.749 31.651 3.778 ? ? ? C14 Q41 22 Q41 C16 C23 C 0 1 Y N N -19.228 29.578 8.905 ? ? ? C16 Q41 23 Q41 C18 C24 C 0 1 Y N N -19.347 31.765 7.924 ? ? ? C18 Q41 24 Q41 C19 C25 C 0 1 N N N -20.169 32.909 7.369 ? ? ? C19 Q41 25 Q41 C23 C26 C 0 1 Y N N -10.927 36.304 12.297 ? ? ? C23 Q41 26 Q41 C25 C27 C 0 1 N N N -11.908 38.804 14.792 ? ? ? C25 Q41 27 Q41 C27 C28 C 0 1 Y N N -13.451 36.820 11.172 ? ? ? C27 Q41 28 Q41 C29 C29 C 0 1 Y N N -11.259 35.810 11.042 ? ? ? C29 Q41 29 Q41 C30 C30 C 0 1 N N N -10.393 34.625 9.030 ? ? ? C30 Q41 30 Q41 F01 F1 F 0 1 N N N -19.855 28.473 9.373 ? ? ? F01 Q41 31 Q41 N01 N1 N 0 1 N N N -15.322 36.006 9.772 ? ? ? N01 Q41 32 Q41 N02 N2 N 0 1 Y N N -12.811 32.475 2.933 ? ? ? N02 Q41 33 Q41 N03 N3 N 0 1 Y N N -14.818 33.152 3.746 ? ? ? N03 Q41 34 Q41 N04 N4 N 0 1 N N N -13.316 34.780 2.777 ? ? ? N04 Q41 35 Q41 O01 O1 O 0 1 N N N -15.183 37.255 7.891 ? ? ? O01 Q41 36 Q41 O02 O2 O 0 1 N N N -11.490 37.537 14.232 ? ? ? O02 Q41 37 Q41 O03 O3 O 0 1 N N N -10.292 35.070 10.400 ? ? ? O03 Q41 38 Q41 H1 H1 H 0 1 N N N -15.897 34.984 3.540 ? ? ? H1 Q41 39 Q41 H2 H2 H 0 1 N N N -16.903 33.499 3.437 ? ? ? H2 Q41 40 Q41 H3 H3 H 0 1 N N N -13.100 30.342 3.397 ? ? ? H3 Q41 41 Q41 H4 H4 H 0 1 N N N -21.069 30.555 8.377 ? ? ? H4 Q41 42 Q41 H5 H5 H 0 1 N N N -16.122 30.807 8.490 ? ? ? H5 Q41 43 Q41 H6 H6 H 0 1 N N N -17.283 28.796 9.363 ? ? ? H6 Q41 44 Q41 H7 H7 H 0 1 N N N -13.838 37.913 12.984 ? ? ? H7 Q41 45 Q41 H8 H8 H 0 1 N N N -12.749 35.673 9.490 ? ? ? H8 Q41 46 Q41 H9 H9 H 0 1 N N N -14.748 38.029 9.957 ? ? ? H9 Q41 47 Q41 H10 H10 H 0 1 N N N -15.528 37.320 11.412 ? ? ? H10 Q41 48 Q41 H11 H11 H 0 1 N N N -17.799 34.702 9.989 ? ? ? H11 Q41 49 Q41 H12 H12 H 0 1 N N N -17.057 33.073 10.146 ? ? ? H12 Q41 50 Q41 H13 H13 H 0 1 N N N -15.888 34.906 11.492 ? ? ? H13 Q41 51 Q41 H14 H14 H 0 1 N N N -14.823 34.028 10.343 ? ? ? H14 Q41 52 Q41 H15 H15 H 0 1 N N N -17.343 32.172 5.484 ? ? ? H15 Q41 53 Q41 H16 H16 H 0 1 N N N -15.241 35.865 5.768 ? ? ? H16 Q41 54 Q41 H17 H17 H 0 1 N N N -11.041 31.455 2.418 ? ? ? H17 Q41 55 Q41 H18 H18 H 0 1 N N N -11.477 32.823 1.340 ? ? ? H18 Q41 56 Q41 H19 H19 H 0 1 N N N -10.815 33.147 2.978 ? ? ? H19 Q41 57 Q41 H20 H20 H 0 1 N N N -15.534 30.967 4.063 ? ? ? H20 Q41 58 Q41 H21 H21 H 0 1 N N N -20.318 32.764 6.289 ? ? ? H21 Q41 59 Q41 H22 H22 H 0 1 N N N -21.146 32.936 7.873 ? ? ? H22 Q41 60 Q41 H23 H23 H 0 1 N N N -19.640 33.858 7.542 ? ? ? H23 Q41 61 Q41 H24 H24 H 0 1 N N N -9.957 36.103 12.727 ? ? ? H24 Q41 62 Q41 H25 H25 H 0 1 N N N -11.464 38.928 15.791 ? ? ? H25 Q41 63 Q41 H26 H26 H 0 1 N N N -11.573 39.622 14.138 ? ? ? H26 Q41 64 Q41 H27 H27 H 0 1 N N N -13.005 38.825 14.873 ? ? ? H27 Q41 65 Q41 H28 H28 H 0 1 N N N -9.491 34.055 8.762 ? ? ? H28 Q41 66 Q41 H29 H29 H 0 1 N N N -11.279 33.983 8.917 ? ? ? H29 Q41 67 Q41 H30 H30 H 0 1 N N N -10.486 35.498 8.367 ? ? ? H30 Q41 68 Q41 H31 H31 H 0 1 N N N -13.921 35.524 3.060 ? ? ? H31 Q41 69 Q41 H32 H32 H 0 1 N N N -12.469 34.984 2.286 ? ? ? H32 Q41 70 # # 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 Q41 C12 N02 SING N N 1 Q41 N04 C13 SING N N 2 Q41 N02 C13 SING Y N 3 Q41 N02 C15 SING Y N 4 Q41 C13 N03 DOUB Y N 5 Q41 C15 C14 DOUB Y N 6 Q41 N03 C14 SING Y N 7 Q41 N03 C10 SING N N 8 Q41 C10 C09 SING N N 9 Q41 C09 C08 DOUB Y N 10 Q41 C09 C11 SING Y N 11 Q41 C08 C07 SING Y N 12 Q41 C11 C03 DOUB Y N 13 Q41 C19 C18 SING N N 14 Q41 C07 C20 SING N N 15 Q41 C07 C04 DOUB Y N 16 Q41 C03 C04 SING Y N 17 Q41 C03 C02 SING N N 18 Q41 O01 C02 DOUB N N 19 Q41 C18 C20 DOUB Y N 20 Q41 C18 C17 SING Y N 21 Q41 C20 C21 SING Y N 22 Q41 C04 C05 SING N N 23 Q41 C17 C16 DOUB Y N 24 Q41 C02 N01 SING N N 25 Q41 C21 C22 DOUB Y N 26 Q41 C16 C22 SING Y N 27 Q41 C16 F01 SING N N 28 Q41 C30 O03 SING N N 29 Q41 C05 C06 SING N N 30 Q41 N01 C06 SING N N 31 Q41 N01 C01 SING N N 32 Q41 O03 C29 SING N N 33 Q41 C28 C29 DOUB Y N 34 Q41 C28 C27 SING Y N 35 Q41 C01 C27 SING N N 36 Q41 C29 C23 SING Y N 37 Q41 C27 C26 DOUB Y N 38 Q41 C23 C24 DOUB Y N 39 Q41 C26 C24 SING Y N 40 Q41 C24 O02 SING N N 41 Q41 O02 C25 SING N N 42 Q41 C10 H1 SING N N 43 Q41 C10 H2 SING N N 44 Q41 C15 H3 SING N N 45 Q41 C17 H4 SING N N 46 Q41 C21 H5 SING N N 47 Q41 C22 H6 SING N N 48 Q41 C26 H7 SING N N 49 Q41 C28 H8 SING N N 50 Q41 C01 H9 SING N N 51 Q41 C01 H10 SING N N 52 Q41 C05 H11 SING N N 53 Q41 C05 H12 SING N N 54 Q41 C06 H13 SING N N 55 Q41 C06 H14 SING N N 56 Q41 C08 H15 SING N N 57 Q41 C11 H16 SING N N 58 Q41 C12 H17 SING N N 59 Q41 C12 H18 SING N N 60 Q41 C12 H19 SING N N 61 Q41 C14 H20 SING N N 62 Q41 C19 H21 SING N N 63 Q41 C19 H22 SING N N 64 Q41 C19 H23 SING N N 65 Q41 C23 H24 SING N N 66 Q41 C25 H25 SING N N 67 Q41 C25 H26 SING N N 68 Q41 C25 H27 SING N N 69 Q41 C30 H28 SING N N 70 Q41 C30 H29 SING N N 71 Q41 C30 H30 SING N N 72 Q41 N04 H31 SING N N 73 Q41 N04 H32 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 Q41 InChI InChI 1.03 "InChI=1S/C30H32FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16H,7-8,17-18,32H2,1-4H3" Q41 InChIKey InChI 1.03 WJJVVYIRCLGZAX-UHFFFAOYSA-N Q41 SMILES_CANONICAL CACTVS 3.385 "COc1cc(CN2CCc3c(cc(C[n]4ccn(C)c4N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1" Q41 SMILES CACTVS 3.385 "COc1cc(CN2CCc3c(cc(C[n]4ccn(C)c4N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1" Q41 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2cc(cc3c2CCN(C3=O)Cc4cc(cc(c4)OC)OC)C[N]5=C(N(C=C5)C)N)F" Q41 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2cc(cc3c2CCN(C3=O)Cc4cc(cc(c4)OC)OC)C[N]5=C(N(C=C5)C)N)F" # _pdbx_chem_comp_identifier.comp_id Q41 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "7-[(2-azanyl-3-methyl-imidazol-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q41 "Create component" 2019-09-19 RCSB Q41 "Initial release" 2020-01-01 RCSB ##