data_FNQ # _chem_comp.id FNQ _chem_comp.name "8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-23 _chem_comp.pdbx_modified_date 2019-06-07 _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 477.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FNQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6H4X _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 FNQ C2 C1 C 0 1 Y N N -13.865 -48.252 -52.675 7.316 -0.058 -0.219 C2 FNQ 1 FNQ C17 C2 C 0 1 Y N N -7.099 -48.606 -42.119 -5.411 -0.529 -0.280 C17 FNQ 2 FNQ C18 C3 C 0 1 Y N N -6.175 -48.425 -41.108 -6.730 -0.794 -0.590 C18 FNQ 3 FNQ C3 C4 C 0 1 Y N N -15.008 -48.228 -53.486 8.506 -0.797 -0.046 C3 FNQ 4 FNQ C4 C5 C 0 1 Y N N -15.426 -49.365 -54.168 8.424 -2.104 0.435 C4 FNQ 5 FNQ C5 C6 C 0 1 Y N N -14.674 -50.510 -54.032 7.179 -2.623 0.724 C5 FNQ 6 FNQ C6 C7 C 0 1 Y N N -13.220 -49.509 -52.587 6.094 -0.671 0.102 C6 FNQ 7 FNQ C7 C8 C 0 1 Y N N -11.614 -48.797 -50.830 3.668 -0.511 -0.248 C7 FNQ 8 FNQ C1 C9 C 0 1 N N N -14.072 -46.028 -52.234 8.534 1.762 -0.971 C1 FNQ 9 FNQ C16 C10 C 0 1 Y N N -7.611 -47.528 -42.820 -5.095 0.502 0.586 C16 FNQ 10 FNQ C15 C11 C 0 1 N N N -10.119 -49.352 -45.132 -1.414 1.360 -0.026 C15 FNQ 11 FNQ C14 C12 C 0 1 N N N -9.124 -49.173 -43.994 -2.890 1.132 -0.363 C14 FNQ 12 FNQ C13 C13 C 0 1 N N N -8.630 -47.731 -43.921 -3.653 0.787 0.919 C13 FNQ 13 FNQ C12 C14 C 0 1 N N N -8.112 -47.310 -45.294 -3.023 -0.451 1.562 C12 FNQ 14 FNQ C11 C15 C 0 1 N N N -9.152 -47.573 -46.375 -1.543 -0.177 1.843 C11 FNQ 15 FNQ C8 C16 C 0 1 Y N N -10.752 -49.462 -50.001 2.782 0.506 -0.344 C8 FNQ 16 FNQ C9 C17 C 0 1 N N N -9.922 -48.877 -48.887 1.296 0.368 -0.559 C9 FNQ 17 FNQ C10 C18 C 0 1 N N N -10.445 -49.273 -47.516 0.591 0.280 0.795 C10 FNQ 18 FNQ O O1 O 0 1 N N N -16.783 -46.854 -54.249 10.842 -0.733 -0.258 O FNQ 19 FNQ C C19 C 0 1 N N N -15.731 -46.969 -53.629 9.782 -0.149 -0.384 C FNQ 20 FNQ N2 N1 N 0 1 Y N N -13.585 -50.603 -53.264 6.078 -1.911 0.554 N2 FNQ 21 FNQ N1 N2 N 0 1 N N N -13.394 -47.127 -52.040 7.393 1.212 -0.680 N1 FNQ 22 FNQ N N3 N 0 1 N N N -15.188 -45.926 -52.981 9.727 1.125 -0.842 N FNQ 23 FNQ N3 N4 N 0 1 Y N N -12.196 -49.715 -51.628 4.898 0.033 -0.050 N3 FNQ 24 FNQ N6 N5 N 0 1 Y N N -11.736 -50.971 -51.372 4.751 1.426 -0.026 N6 FNQ 25 FNQ C27 C20 C 0 1 Y N N -10.869 -50.805 -50.392 3.486 1.707 -0.208 C27 FNQ 26 FNQ N4 N6 N 0 1 N N N -9.520 -48.988 -46.414 -0.857 0.147 0.586 N4 FNQ 27 FNQ C21 C21 C 0 1 Y N N -7.169 -46.260 -42.482 -6.097 1.274 1.146 C21 FNQ 28 FNQ C20 C22 C 0 1 Y N N -6.243 -46.075 -41.473 -7.419 1.018 0.844 C20 FNQ 29 FNQ C19 C23 C 0 1 Y N N -5.726 -47.154 -40.763 -7.743 -0.016 -0.032 C19 FNQ 30 FNQ H1 H1 H 0 1 N N N -7.427 -49.605 -42.366 -4.625 -1.130 -0.712 H1 FNQ 31 FNQ H2 H2 H 0 1 N N N -5.795 -49.285 -40.576 -6.976 -1.601 -1.263 H2 FNQ 32 FNQ H3 H3 H 0 1 N N N -16.312 -49.350 -54.785 9.316 -2.696 0.578 H3 FNQ 33 FNQ H4 H4 H 0 1 N N N -14.984 -51.387 -54.580 7.102 -3.633 1.097 H4 FNQ 34 FNQ H5 H5 H 0 1 N N N -11.795 -47.732 -50.843 3.440 -1.565 -0.311 H5 FNQ 35 FNQ H6 H6 H 0 1 N N N -13.709 -45.129 -51.758 8.534 2.778 -1.336 H6 FNQ 36 FNQ H7 H7 H 0 1 N N N -10.994 -48.711 -44.949 -0.865 1.591 -0.939 H7 FNQ 37 FNQ H8 H8 H 0 1 N N N -10.437 -50.404 -45.169 -1.326 2.192 0.672 H8 FNQ 38 FNQ H9 H9 H 0 1 N N N -9.613 -49.434 -43.044 -3.307 2.037 -0.803 H9 FNQ 39 FNQ H10 H10 H 0 1 N N N -8.265 -49.840 -44.159 -2.978 0.308 -1.071 H10 FNQ 40 FNQ H11 H11 H 0 1 N N N -9.499 -47.097 -43.689 -3.599 1.627 1.612 H11 FNQ 41 FNQ H12 H12 H 0 1 N N N -7.201 -47.881 -45.525 -3.535 -0.676 2.498 H12 FNQ 42 FNQ H13 H13 H 0 1 N N N -7.876 -46.236 -45.275 -3.114 -1.300 0.884 H13 FNQ 43 FNQ H14 H14 H 0 1 N N N -8.738 -47.282 -47.351 -1.454 0.663 2.532 H14 FNQ 44 FNQ H15 H15 H 0 1 N N N -10.050 -46.973 -46.164 -1.088 -1.062 2.288 H15 FNQ 45 FNQ H16 H16 H 0 1 N N N -8.887 -49.236 -48.989 0.927 1.236 -1.106 H16 FNQ 46 FNQ H17 H17 H 0 1 N N N -9.939 -47.780 -48.970 1.094 -0.536 -1.134 H17 FNQ 47 FNQ H18 H18 H 0 1 N N N -11.380 -48.724 -47.332 0.960 -0.587 1.342 H18 FNQ 48 FNQ H19 H19 H 0 1 N N N -10.650 -50.354 -47.524 0.793 1.185 1.370 H19 FNQ 49 FNQ H20 H20 H 0 1 N N N -15.632 -45.033 -53.056 10.547 1.587 -1.076 H20 FNQ 50 FNQ H21 H21 H 0 1 N N N -10.311 -51.612 -49.941 3.057 2.698 -0.240 H21 FNQ 51 FNQ H23 H23 H 0 1 N N N -7.554 -45.403 -43.015 -5.845 2.077 1.822 H23 FNQ 52 FNQ H24 H24 H 0 1 N N N -5.915 -45.075 -41.231 -8.201 1.620 1.282 H24 FNQ 53 FNQ N5 N7 N 0 1 Y N N ? ? ? -10.757 -1.584 -1.521 N5 FNQ 54 FNQ C23 C24 C 0 1 Y N N ? ? ? -9.497 -1.334 -1.228 C23 FNQ 55 FNQ C25 C25 C 0 1 Y N N ? ? ? -10.186 0.477 0.193 C25 FNQ 56 FNQ C26 C26 C 0 1 Y N N ? ? ? -11.494 0.176 -0.145 C26 FNQ 57 FNQ C28 C28 C 0 1 Y N N ? ? ? -11.744 -0.871 -1.013 C28 FNQ 58 FNQ C29 C29 C 0 1 Y N N ? ? ? -9.163 -0.296 -0.361 C29 FNQ 59 FNQ H22 H22 H 0 1 N N N ? ? ? -8.716 -1.940 -1.663 H22 FNQ 60 FNQ H25 H25 H 0 1 N N N ? ? ? -9.962 1.289 0.869 H25 FNQ 61 FNQ H26 H26 H 0 1 N N N ? ? ? -12.311 0.752 0.265 H26 FNQ 62 FNQ H27 H27 H 0 1 N N N ? ? ? -12.763 -1.109 -1.279 H27 FNQ 63 # # 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 FNQ O C DOUB N N 1 FNQ C4 C5 DOUB Y N 2 FNQ C4 C3 SING Y N 3 FNQ C5 N2 SING Y N 4 FNQ C C3 SING N N 5 FNQ C N SING N N 6 FNQ C3 C2 DOUB Y N 7 FNQ N2 C6 DOUB Y N 8 FNQ N C1 SING N N 9 FNQ C2 C6 SING Y N 10 FNQ C2 N1 SING N N 11 FNQ C6 N3 SING N N 12 FNQ C1 N1 DOUB N N 13 FNQ N3 N6 SING Y N 14 FNQ N3 C7 SING Y N 15 FNQ N6 C27 DOUB Y N 16 FNQ C7 C8 DOUB Y N 17 FNQ C27 C8 SING Y N 18 FNQ C8 C9 SING N N 19 FNQ C9 C10 SING N N 20 FNQ C10 N4 SING N N 21 FNQ N4 C11 SING N N 22 FNQ N4 C15 SING N N 23 FNQ C11 C12 SING N N 24 FNQ C12 C13 SING N N 25 FNQ C15 C14 SING N N 26 FNQ C14 C13 SING N N 27 FNQ C13 C16 SING N N 28 FNQ C16 C21 DOUB Y N 29 FNQ C16 C17 SING Y N 30 FNQ C21 C20 SING Y N 31 FNQ C17 C18 DOUB Y N 32 FNQ C20 C19 DOUB Y N 33 FNQ C18 C19 SING Y N 34 FNQ C17 H1 SING N N 35 FNQ C18 H2 SING N N 36 FNQ C4 H3 SING N N 37 FNQ C5 H4 SING N N 38 FNQ C7 H5 SING N N 39 FNQ C1 H6 SING N N 40 FNQ C15 H7 SING N N 41 FNQ C15 H8 SING N N 42 FNQ C14 H9 SING N N 43 FNQ C14 H10 SING N N 44 FNQ C13 H11 SING N N 45 FNQ C12 H12 SING N N 46 FNQ C12 H13 SING N N 47 FNQ C11 H14 SING N N 48 FNQ C11 H15 SING N N 49 FNQ C9 H16 SING N N 50 FNQ C9 H17 SING N N 51 FNQ C10 H18 SING N N 52 FNQ C10 H19 SING N N 53 FNQ N H20 SING N N 54 FNQ C27 H21 SING N N 55 FNQ C21 H23 SING N N 56 FNQ C20 H24 SING N N 57 FNQ N5 C23 SING Y N 58 FNQ C23 C29 DOUB Y N 59 FNQ C29 C25 SING Y N 60 FNQ C25 C26 DOUB Y N 61 FNQ C26 C28 SING Y N 62 FNQ C28 N5 DOUB Y N 63 FNQ C19 C29 SING N N 64 FNQ C23 H22 SING N N 65 FNQ C25 H25 SING N N 66 FNQ C26 H26 SING N N 67 FNQ C28 H27 SING N N 68 # # 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 FNQ InChI InChI 1.03 "InChI=1S/C28H27N7O/c36-28-25-7-12-30-27(26(25)31-19-32-28)35-18-20(16-33-35)8-13-34-14-9-23(10-15-34)21-3-5-22(6-4-21)24-2-1-11-29-17-24/h1-7,11-12,16-19,23H,8-10,13-15H2,(H,31,32,36)" FNQ InChIKey InChI 1.03 JRDMCDIQZVMPPB-UHFFFAOYSA-N FNQ SMILES_CANONICAL CACTVS 3.385 "O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3" FNQ SMILES CACTVS 3.385 "O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3" FNQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)c2ccc(cc2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6" FNQ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)c2ccc(cc2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6" # _pdbx_chem_comp_identifier.comp_id FNQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-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 FNQ "Create component" 2018-07-23 RCSB FNQ "Initial release" 2019-06-12 RCSB ##