data_QH4 # _chem_comp.id QH4 _chem_comp.name "{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H39 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-01 _chem_comp.pdbx_modified_date 2020-04-17 _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 553.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QH4 _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 6USZ _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 QH4 C18 C1 C 0 1 N N N 24.638 1.379 -20.293 4.293 -2.680 1.888 C18 QH4 1 QH4 N5 N1 N 0 1 Y N N 24.615 4.363 -22.595 1.209 1.227 -0.058 N5 QH4 2 QH4 C14 C2 C 0 1 N N N 26.959 0.987 -22.824 3.900 -1.667 -1.780 C14 QH4 3 QH4 C13 C3 C 0 1 N N N 26.192 2.300 -22.993 2.912 -0.528 -1.508 C13 QH4 4 QH4 C17 C4 C 0 1 N N N 24.104 0.815 -22.627 2.544 -1.284 0.767 C17 QH4 5 QH4 C16 C5 C 0 1 N N S 24.893 0.329 -21.390 3.517 -2.454 0.589 C16 QH4 6 QH4 N3 N2 N 0 1 Y N N 22.584 5.607 -22.856 -1.024 1.817 -0.077 N3 QH4 7 QH4 C10 C6 C 0 1 N N N 20.473 4.665 -23.671 -2.857 0.277 -0.574 C10 QH4 8 QH4 C8 C7 C 0 1 N N N 20.820 2.572 -24.939 -2.203 -1.875 -1.444 C8 QH4 9 QH4 C22 C8 C 0 1 N N N 26.017 10.378 -21.564 0.793 7.768 0.003 C22 QH4 10 QH4 C7 C9 C 0 1 N N N 21.883 2.063 -23.959 -0.773 -1.807 -0.904 C7 QH4 11 QH4 C6 C10 C 0 1 Y N N 23.954 3.266 -23.048 0.912 -0.030 -0.373 C6 QH4 12 QH4 C1 C11 C 0 1 Y N N 22.596 3.313 -23.406 -0.428 -0.386 -0.551 C1 QH4 13 QH4 C4 C12 C 0 1 Y N N 23.896 5.502 -22.542 0.250 2.127 0.086 C4 QH4 14 QH4 C19 C13 C 0 1 N N N 25.866 6.700 -21.899 -0.488 4.334 0.553 C19 QH4 15 QH4 C20 C14 C 0 1 N N S 26.241 8.012 -21.171 0.079 5.708 0.917 C20 QH4 16 QH4 C2 C15 C 0 1 Y N N 21.937 4.539 -23.293 -1.394 0.580 -0.395 C2 QH4 17 QH4 N9 N3 N 0 1 N N N 19.930 3.355 -24.034 -3.092 -1.169 -0.508 N9 QH4 18 QH4 O11 O1 O 0 1 N N N 24.504 6.658 -22.128 0.584 3.399 0.409 O11 QH4 19 QH4 N12 N4 N 0 1 N N N 24.705 2.028 -23.187 1.916 -0.973 -0.524 N12 QH4 20 QH4 N15 N5 N 0 1 N N N 26.385 0.229 -21.628 4.455 -2.121 -0.495 N15 QH4 21 QH4 N21 N6 N 0 1 N N N 26.376 9.070 -22.285 0.779 6.311 -0.246 N21 QH4 22 QH4 C23 C16 C 0 1 N N N 24.814 9.951 -20.684 -0.400 8.081 0.925 C23 QH4 23 QH4 C24 C17 C 0 1 N N N 25.107 8.517 -20.275 -1.065 6.713 1.202 C24 QH4 24 QH4 C25 C18 C 0 1 N N N 27.839 9.130 -22.777 2.145 5.784 -0.370 C25 QH4 25 QH4 C26 C19 C 0 1 Y N N 18.536 3.479 -24.469 -4.427 -1.470 -0.764 C26 QH4 26 QH4 C27 C20 C 0 1 Y N N 18.175 3.549 -25.823 -4.981 -1.185 -1.994 C27 QH4 27 QH4 C28 C21 C 0 1 Y N N 16.804 3.672 -26.178 -6.315 -1.482 -2.260 C28 QH4 28 QH4 C29 C22 C 0 1 Y N N 15.781 3.725 -25.213 -7.108 -2.061 -1.317 C29 QH4 29 QH4 C30 C23 C 0 1 Y N N 16.153 3.649 -23.847 -6.582 -2.368 -0.051 C30 QH4 30 QH4 C31 C24 C 0 1 Y N N 17.524 3.535 -23.489 -5.225 -2.076 0.231 C31 QH4 31 QH4 C32 C25 C 0 1 Y N N 15.174 3.700 -22.834 -7.377 -2.967 0.942 C32 QH4 32 QH4 C33 C26 C 0 1 Y N N 15.544 3.636 -21.465 -6.836 -3.252 2.158 C33 QH4 33 QH4 C34 C27 C 0 1 Y N N 16.892 3.510 -21.145 -5.502 -2.959 2.435 C34 QH4 34 QH4 C35 C28 C 0 1 Y N N 17.888 3.467 -22.146 -4.699 -2.389 1.494 C35 QH4 35 QH4 C36 C29 C 0 1 N N N 27.155 -0.592 -20.822 5.786 -2.230 -0.316 C36 QH4 36 QH4 O37 O2 O 0 1 N N N 26.726 -0.957 -19.699 6.223 -2.689 0.718 O37 QH4 37 QH4 C38 C30 C 0 1 N N N 28.621 -0.882 -21.305 6.731 -1.780 -1.400 C38 QH4 38 QH4 C39 C31 C 0 1 N N N 29.716 -0.607 -20.219 8.174 -2.010 -0.946 C39 QH4 39 QH4 C40 C32 C 0 1 N N N 23.232 1.202 -19.747 4.902 -4.020 1.869 C40 QH4 40 QH4 N41 N7 N 0 1 N N N 22.147 1.202 -19.331 5.372 -5.054 1.855 N41 QH4 41 QH4 H1 H1 H 0 1 N N N 25.367 1.246 -19.480 5.076 -1.926 1.980 H1 QH4 42 QH4 H2 H2 H 0 1 N N N 24.743 2.388 -20.718 3.613 -2.602 2.736 H2 QH4 43 QH4 H3 H3 H 0 1 N N N 26.852 0.377 -23.733 3.382 -2.493 -2.267 H3 QH4 44 QH4 H4 H4 H 0 1 N N N 28.024 1.201 -22.649 4.707 -1.311 -2.421 H4 QH4 45 QH4 H5 H5 H 0 1 N N N 26.580 2.835 -23.872 3.451 0.335 -1.116 H5 QH4 46 QH4 H6 H6 H 0 1 N N N 26.333 2.920 -22.095 2.410 -0.253 -2.436 H6 QH4 47 QH4 H7 H7 H 0 1 N N N 23.067 1.031 -22.331 1.775 -1.557 1.489 H7 QH4 48 QH4 H8 H8 H 0 1 N N N 24.110 0.024 -23.392 3.088 -0.410 1.127 H8 QH4 49 QH4 H9 H9 H 0 1 N N N 24.500 -0.646 -21.065 2.962 -3.356 0.332 H9 QH4 50 QH4 H10 H10 H 0 1 N N N 20.376 5.348 -24.528 -3.426 0.771 0.214 H10 QH4 51 QH4 H11 H11 H 0 1 N N N 19.910 5.067 -22.816 -3.186 0.650 -1.544 H11 QH4 52 QH4 H12 H12 H 0 1 N N N 20.279 1.740 -25.413 -2.247 -1.397 -2.423 H12 QH4 53 QH4 H13 H13 H 0 1 N N N 21.264 3.211 -25.717 -2.513 -2.917 -1.529 H13 QH4 54 QH4 H14 H14 H 0 1 N N N 26.855 10.736 -20.947 1.725 8.052 0.493 H14 QH4 55 QH4 H15 H15 H 0 1 N N N 25.728 11.161 -22.280 0.688 8.310 -0.937 H15 QH4 56 QH4 H16 H16 H 0 1 N N N 21.409 1.502 -23.140 -0.692 -2.431 -0.014 H16 QH4 57 QH4 H17 H17 H 0 1 N N N 22.602 1.414 -24.480 -0.081 -2.170 -1.664 H17 QH4 58 QH4 H18 H18 H 0 1 N N N 26.157 5.842 -21.276 -1.160 3.997 1.343 H18 QH4 59 QH4 H19 H19 H 0 1 N N N 26.398 6.652 -22.860 -1.037 4.404 -0.386 H19 QH4 60 QH4 H20 H20 H 0 1 N N N 27.180 7.902 -20.609 0.748 5.632 1.774 H20 QH4 61 QH4 H22 H22 H 0 1 N N N 24.737 10.597 -19.797 -0.052 8.528 1.856 H22 QH4 62 QH4 H23 H23 H 0 1 N N N 23.878 10.004 -21.259 -1.102 8.747 0.423 H23 QH4 63 QH4 H24 H24 H 0 1 N N N 24.211 7.895 -20.415 -1.903 6.547 0.525 H24 QH4 64 QH4 H25 H25 H 0 1 N N N 25.416 8.482 -19.220 -1.388 6.645 2.241 H25 QH4 65 QH4 H26 H26 H 0 1 N N N 28.092 8.192 -23.293 2.692 5.973 0.553 H26 QH4 66 QH4 H27 H27 H 0 1 N N N 27.957 9.974 -23.473 2.105 4.711 -0.555 H27 QH4 67 QH4 H28 H28 H 0 1 N N N 28.510 9.267 -21.916 2.651 6.278 -1.200 H28 QH4 68 QH4 H29 H29 H 0 1 N N N 18.934 3.510 -26.591 -4.374 -0.725 -2.760 H29 QH4 69 QH4 H30 H30 H 0 1 N N N 16.539 3.727 -27.223 -6.727 -1.249 -3.231 H30 QH4 70 QH4 H31 H31 H 0 1 N N N 14.745 3.821 -25.504 -8.141 -2.283 -1.542 H31 QH4 71 QH4 H32 H32 H 0 1 N N N 14.132 3.789 -23.102 -8.413 -3.199 0.742 H32 QH4 72 QH4 H33 H33 H 0 1 N N N 14.795 3.684 -20.688 -7.449 -3.711 2.919 H33 QH4 73 QH4 H34 H34 H 0 1 N N N 17.184 3.444 -20.107 -5.096 -3.195 3.408 H34 QH4 74 QH4 H35 H35 H 0 1 N N N 18.929 3.382 -21.871 -3.667 -2.168 1.723 H35 QH4 75 QH4 H36 H36 H 0 1 N N N 28.685 -1.940 -21.601 6.541 -2.351 -2.308 H36 QH4 76 QH4 H37 H37 H 0 1 N N N 28.830 -0.244 -22.177 6.578 -0.719 -1.598 H37 QH4 77 QH4 H38 H38 H 0 1 N N N 30.709 -0.833 -20.634 8.858 -1.684 -1.730 H38 QH4 78 QH4 H39 H39 H 0 1 N N N 29.676 0.450 -19.918 8.365 -1.439 -0.037 H39 QH4 79 QH4 H40 H40 H 0 1 N N N 29.531 -1.245 -19.342 8.328 -3.071 -0.747 H40 QH4 80 # # 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 QH4 C28 C27 DOUB Y N 1 QH4 C28 C29 SING Y N 2 QH4 C27 C26 SING Y N 3 QH4 C29 C30 DOUB Y N 4 QH4 C8 N9 SING N N 5 QH4 C8 C7 SING N N 6 QH4 C26 N9 SING N N 7 QH4 C26 C31 DOUB Y N 8 QH4 N9 C10 SING N N 9 QH4 C7 C1 SING N N 10 QH4 C30 C31 SING Y N 11 QH4 C30 C32 SING Y N 12 QH4 C10 C2 SING N N 13 QH4 C31 C35 SING Y N 14 QH4 C1 C2 DOUB Y N 15 QH4 C1 C6 SING Y N 16 QH4 C2 N3 SING Y N 17 QH4 N12 C6 SING N N 18 QH4 N12 C13 SING N N 19 QH4 N12 C17 SING N N 20 QH4 C6 N5 DOUB Y N 21 QH4 C13 C14 SING N N 22 QH4 N3 C4 DOUB Y N 23 QH4 C32 C33 DOUB Y N 24 QH4 C14 N15 SING N N 25 QH4 C25 N21 SING N N 26 QH4 C17 C16 SING N N 27 QH4 N5 C4 SING Y N 28 QH4 C4 O11 SING N N 29 QH4 N21 C22 SING N N 30 QH4 N21 C20 SING N N 31 QH4 C35 C34 DOUB Y N 32 QH4 O11 C19 SING N N 33 QH4 C19 C20 SING N N 34 QH4 N15 C16 SING N N 35 QH4 N15 C36 SING N N 36 QH4 C22 C23 SING N N 37 QH4 C33 C34 SING Y N 38 QH4 C16 C18 SING N N 39 QH4 C38 C36 SING N N 40 QH4 C38 C39 SING N N 41 QH4 C20 C24 SING N N 42 QH4 C36 O37 DOUB N N 43 QH4 C23 C24 SING N N 44 QH4 C18 C40 SING N N 45 QH4 C40 N41 TRIP N N 46 QH4 C18 H1 SING N N 47 QH4 C18 H2 SING N N 48 QH4 C14 H3 SING N N 49 QH4 C14 H4 SING N N 50 QH4 C13 H5 SING N N 51 QH4 C13 H6 SING N N 52 QH4 C17 H7 SING N N 53 QH4 C17 H8 SING N N 54 QH4 C16 H9 SING N N 55 QH4 C10 H10 SING N N 56 QH4 C10 H11 SING N N 57 QH4 C8 H12 SING N N 58 QH4 C8 H13 SING N N 59 QH4 C22 H14 SING N N 60 QH4 C22 H15 SING N N 61 QH4 C7 H16 SING N N 62 QH4 C7 H17 SING N N 63 QH4 C19 H18 SING N N 64 QH4 C19 H19 SING N N 65 QH4 C20 H20 SING N N 66 QH4 C23 H22 SING N N 67 QH4 C23 H23 SING N N 68 QH4 C24 H24 SING N N 69 QH4 C24 H25 SING N N 70 QH4 C25 H26 SING N N 71 QH4 C25 H27 SING N N 72 QH4 C25 H28 SING N N 73 QH4 C27 H29 SING N N 74 QH4 C28 H30 SING N N 75 QH4 C29 H31 SING N N 76 QH4 C32 H32 SING N N 77 QH4 C33 H33 SING N N 78 QH4 C34 H34 SING N N 79 QH4 C35 H35 SING N N 80 QH4 C38 H36 SING N N 81 QH4 C38 H37 SING N N 82 QH4 C39 H38 SING N N 83 QH4 C39 H39 SING N N 84 QH4 C39 H40 SING N N 85 # # 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 QH4 SMILES ACDLabs 12.01 "C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C" QH4 InChI InChI 1.03 "InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1" QH4 InChIKey InChI 1.03 CRZFLRFKRKGUET-DQEYMECFSA-N QH4 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56" QH4 SMILES CACTVS 3.385 "CCC(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56" QH4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6" QH4 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier QH4 "SYSTEMATIC NAME" ACDLabs 12.01 "{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile" QH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{S})-4-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoyl-piperazin-2-yl]ethanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QH4 "Create component" 2019-11-01 RCSB QH4 "Initial release" 2020-04-22 RCSB ##