data_FQQ # _chem_comp.id FQQ _chem_comp.name "8-[4-[2-[4-(3-chlorophenyl)-4-methyl-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 "C24 H25 Cl N6 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 448.948 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQQ _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 N _chem_comp.pdbx_model_coordinates_db_code 6H4W _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 FQQ C1 C1 C 0 1 Y N N 79.366 -54.302 53.891 -6.499 2.431 0.951 C1 FQQ 1 FQQ C2 C2 C 0 1 Y N N 80.453 -55.691 52.402 -5.121 0.597 0.620 C2 FQQ 2 FQQ C3 C3 C 0 1 Y N N 79.714 -56.801 52.893 -6.178 -0.133 0.052 C3 FQQ 3 FQQ C4 C4 C 0 1 Y N N 78.770 -56.580 53.905 -7.441 0.488 -0.060 C4 FQQ 4 FQQ C5 C5 C 0 1 N N N 78.049 -57.716 54.481 -8.543 -0.281 -0.656 C5 FQQ 5 FQQ C6 C6 C 0 1 N N N 79.357 -59.026 52.963 -7.019 -2.059 -0.918 C6 FQQ 6 FQQ C7 C7 C 0 1 Y N N 82.498 -54.913 49.740 -2.292 -1.513 0.938 C7 FQQ 7 FQQ C8 C8 C 0 1 Y N N 82.244 -56.244 49.394 -1.694 -0.247 0.931 C8 FQQ 8 FQQ C9 C9 C 0 1 Y N N 81.482 -56.725 50.413 -2.674 0.677 0.812 C9 FQQ 9 FQQ C10 C10 C 0 1 N N N 82.641 -56.955 48.127 -0.218 0.036 1.037 C10 FQQ 10 FQQ C11 C11 C 0 1 N N N 81.789 -56.517 46.951 0.397 0.069 -0.364 C11 FQQ 11 FQQ C12 C12 C 0 1 N N N 82.789 -58.358 45.759 2.537 -0.760 0.408 C12 FQQ 12 FQQ C13 C13 C 0 1 N N N 83.386 -58.816 44.441 4.002 -0.377 0.628 C13 FQQ 13 FQQ CL CL1 CL 0 0 N N N 86.029 -57.748 39.710 9.416 -1.164 1.077 CL FQQ 14 FQQ C19 C14 C 0 1 Y N N 84.611 -58.602 40.234 8.288 -0.095 0.303 C19 FQQ 15 FQQ C18 C15 C 0 1 Y N N 84.130 -58.376 41.504 6.979 -0.495 0.106 C18 FQQ 16 FQQ C20 C16 C 0 1 Y N N 83.981 -59.453 39.360 8.698 1.160 -0.112 C20 FQQ 17 FQQ C21 C17 C 0 1 Y N N 82.828 -60.091 39.772 7.800 2.011 -0.728 C21 FQQ 18 FQQ C22 C18 C 0 1 Y N N 82.323 -59.868 41.038 6.492 1.609 -0.929 C22 FQQ 19 FQQ C17 C19 C 0 1 Y N N 82.964 -59.006 41.915 6.081 0.358 -0.510 C17 FQQ 20 FQQ C14 C20 C 0 1 N N N 82.387 -58.716 43.280 4.655 -0.078 -0.725 C14 FQQ 21 FQQ C23 C21 C 0 1 N N N 81.265 -59.729 43.520 4.630 -1.337 -1.594 C23 FQQ 22 FQQ C15 C22 C 0 1 N N N 81.761 -57.315 43.294 3.877 1.042 -1.421 C15 FQQ 23 FQQ C16 C23 C 0 1 N N N 81.231 -56.942 44.664 2.415 0.618 -1.582 C16 FQQ 24 FQQ N5 N1 N 0 1 N N N 82.287 -56.989 45.662 1.836 0.344 -0.261 N5 FQQ 25 FQQ N4 N2 N 0 1 Y N N 81.924 -54.574 50.880 -3.587 -1.357 0.828 N4 FQQ 26 FQQ N3 N3 N 0 1 Y N N 81.282 -55.707 51.274 -3.859 0.015 0.746 N3 FQQ 27 FQQ N N4 N 0 1 Y N N 80.279 -54.475 52.928 -5.325 1.832 1.040 N FQQ 28 FQQ N2 N5 N 0 1 N N N 80.000 -58.046 52.411 -6.028 -1.401 -0.395 N2 FQQ 29 FQQ N1 N6 N 0 1 N N N 78.441 -58.902 53.933 -8.268 -1.544 -1.061 N1 FQQ 30 FQQ O O1 O 0 1 N N N 77.192 -57.589 55.348 -9.655 0.197 -0.780 O FQQ 31 FQQ C C24 C 0 1 Y N N 78.581 -55.304 54.404 -7.595 1.793 0.407 C FQQ 32 FQQ H1 H1 H 0 1 N N N 79.238 -53.307 54.291 -6.604 3.442 1.317 H1 FQQ 33 FQQ H2 H2 H 0 1 N N N 79.577 -60.024 52.613 -6.841 -3.070 -1.254 H2 FQQ 34 FQQ H3 H3 H 0 1 N N N 83.095 -54.239 49.143 -1.773 -2.456 1.017 H3 FQQ 35 FQQ H4 H4 H 0 1 N N N 81.108 -57.733 50.513 -2.540 1.748 0.776 H4 FQQ 36 FQQ H5 H5 H 0 1 N N N 82.519 -58.039 48.272 -0.066 0.999 1.523 H5 FQQ 37 FQQ H6 H6 H 0 1 N N N 83.695 -56.731 47.907 0.261 -0.748 1.625 H6 FQQ 38 FQQ H7 H7 H 0 1 N N N 81.761 -55.418 46.932 0.245 -0.895 -0.850 H7 FQQ 39 FQQ H8 H8 H 0 1 N N N 80.771 -56.907 47.095 -0.082 0.852 -0.952 H8 FQQ 40 FQQ H9 H9 H 0 1 N N N 81.958 -59.027 46.029 2.484 -1.653 -0.215 H9 FQQ 41 FQQ H10 H10 H 0 1 N N N 83.564 -58.402 46.539 2.065 -0.959 1.370 H10 FQQ 42 FQQ H11 H11 H 0 1 N N N 83.705 -59.864 44.543 4.056 0.508 1.261 H11 FQQ 43 FQQ H12 H12 H 0 1 N N N 84.259 -58.187 44.211 4.525 -1.202 1.110 H12 FQQ 44 FQQ H13 H13 H 0 1 N N N 84.656 -57.713 42.175 6.658 -1.472 0.433 H13 FQQ 45 FQQ H14 H14 H 0 1 N N N 84.379 -59.620 38.370 9.719 1.474 0.045 H14 FQQ 46 FQQ H15 H15 H 0 1 N N N 82.319 -60.767 39.101 8.119 2.990 -1.052 H15 FQQ 47 FQQ H16 H16 H 0 1 N N N 81.419 -60.371 41.348 5.791 2.274 -1.411 H16 FQQ 48 FQQ H17 H17 H 0 1 N N N 80.816 -59.552 44.508 5.181 -2.134 -1.095 H17 FQQ 49 FQQ H18 H18 H 0 1 N N N 80.496 -59.615 42.742 3.598 -1.651 -1.749 H18 FQQ 50 FQQ H19 H19 H 0 1 N N N 81.677 -60.748 43.482 5.093 -1.122 -2.557 H19 FQQ 51 FQQ H20 H20 H 0 1 N N N 82.526 -56.582 42.998 3.929 1.950 -0.820 H20 FQQ 52 FQQ H21 H21 H 0 1 N N N 80.930 -57.290 42.573 4.312 1.230 -2.403 H21 FQQ 53 FQQ H22 H22 H 0 1 N N N 80.818 -55.923 44.625 1.856 1.419 -2.065 H22 FQQ 54 FQQ H23 H23 H 0 1 N N N 80.437 -57.649 44.947 2.364 -0.282 -2.195 H23 FQQ 55 FQQ H25 H25 H 0 1 N N N 78.015 -59.738 54.280 -8.968 -2.085 -1.459 H25 FQQ 56 FQQ H26 H26 H 0 1 N N N 77.844 -55.104 55.168 -8.550 2.293 0.345 H26 FQQ 57 # # 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 FQQ C20 C21 DOUB Y N 1 FQQ C20 C19 SING Y N 2 FQQ CL C19 SING N N 3 FQQ C21 C22 SING Y N 4 FQQ C19 C18 DOUB Y N 5 FQQ C22 C17 DOUB Y N 6 FQQ C18 C17 SING Y N 7 FQQ C17 C14 SING N N 8 FQQ C14 C15 SING N N 9 FQQ C14 C23 SING N N 10 FQQ C14 C13 SING N N 11 FQQ C15 C16 SING N N 12 FQQ C13 C12 SING N N 13 FQQ C16 N5 SING N N 14 FQQ N5 C12 SING N N 15 FQQ N5 C11 SING N N 16 FQQ C11 C10 SING N N 17 FQQ C10 C8 SING N N 18 FQQ C8 C7 SING Y N 19 FQQ C8 C9 DOUB Y N 20 FQQ C7 N4 DOUB Y N 21 FQQ C9 N3 SING Y N 22 FQQ N4 N3 SING Y N 23 FQQ N3 C2 SING N N 24 FQQ C2 C3 DOUB Y N 25 FQQ C2 N SING Y N 26 FQQ N2 C3 SING N N 27 FQQ N2 C6 DOUB N N 28 FQQ C3 C4 SING Y N 29 FQQ N C1 DOUB Y N 30 FQQ C6 N1 SING N N 31 FQQ C1 C SING Y N 32 FQQ C4 C DOUB Y N 33 FQQ C4 C5 SING N N 34 FQQ N1 C5 SING N N 35 FQQ C5 O DOUB N N 36 FQQ C1 H1 SING N N 37 FQQ C6 H2 SING N N 38 FQQ C7 H3 SING N N 39 FQQ C9 H4 SING N N 40 FQQ C10 H5 SING N N 41 FQQ C10 H6 SING N N 42 FQQ C11 H7 SING N N 43 FQQ C11 H8 SING N N 44 FQQ C12 H9 SING N N 45 FQQ C12 H10 SING N N 46 FQQ C13 H11 SING N N 47 FQQ C13 H12 SING N N 48 FQQ C18 H13 SING N N 49 FQQ C20 H14 SING N N 50 FQQ C21 H15 SING N N 51 FQQ C22 H16 SING N N 52 FQQ C23 H17 SING N N 53 FQQ C23 H18 SING N N 54 FQQ C23 H19 SING N N 55 FQQ C15 H20 SING N N 56 FQQ C15 H21 SING N N 57 FQQ C16 H22 SING N N 58 FQQ C16 H23 SING N N 59 FQQ N1 H25 SING N N 60 FQQ C H26 SING N N 61 # # 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 FQQ InChI InChI 1.03 "InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32)" FQQ InChIKey InChI 1.03 BPCMQRINPLMHHT-UHFFFAOYSA-N FQQ SMILES_CANONICAL CACTVS 3.385 "CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5" FQQ SMILES CACTVS 3.385 "CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5" FQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl" FQQ SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl" # _pdbx_chem_comp_identifier.comp_id FQQ _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-(3-chlorophenyl)-4-methyl-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 FQQ "Create component" 2018-07-23 RCSB FQQ "Initial release" 2019-06-12 RCSB ##