data_7TX # _chem_comp.id 7TX _chem_comp.name "5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 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 2016-12-08 _chem_comp.pdbx_modified_date 2017-01-20 _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 452.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TX _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 5WRQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7TX OAE O1 O 0 1 N N N -11.863 -4.889 5.428 0.835 -1.719 -0.987 OAE 7TX 1 7TX CBA C1 C 0 1 N N N -10.866 -4.228 5.724 1.950 -1.875 -0.529 CBA 7TX 2 7TX NAU N1 N 0 1 N N N -10.591 -3.120 4.925 2.154 -2.883 0.334 NAU 7TX 3 7TX CAZ C2 C 0 1 N N N -9.489 -2.323 5.181 3.371 -3.106 0.876 CAZ 7TX 4 7TX OAD O2 O 0 1 N N N -9.287 -1.360 4.442 3.548 -4.021 1.657 OAD 7TX 5 7TX CBB C3 C 0 1 Y N N -8.661 -2.647 6.258 4.480 -2.213 0.495 CBB 7TX 6 7TX CAK C4 C 0 1 Y N N -7.539 -1.851 6.539 5.763 -2.377 1.010 CAK 7TX 7 7TX CAG C5 C 0 1 Y N N -6.699 -2.160 7.605 6.767 -1.514 0.622 CAG 7TX 8 7TX CAH C6 C 0 1 Y N N -6.983 -3.268 8.391 6.503 -0.488 -0.273 CAH 7TX 9 7TX CAL C7 C 0 1 Y N N -8.097 -4.063 8.128 5.235 -0.314 -0.790 CAL 7TX 10 7TX CBC C8 C 0 1 Y N N -8.965 -3.779 7.056 4.214 -1.173 -0.413 CBC 7TX 11 7TX NBG N2 N 0 1 N N N -10.071 -4.550 6.782 2.927 -1.036 -0.913 NBG 7TX 12 7TX CAR C9 C 0 1 N N N -10.432 -5.760 7.573 2.629 0.038 -1.864 CAR 7TX 13 7TX CAW C10 C 0 1 Y N N -11.202 -5.453 8.725 2.205 1.273 -1.112 CAW 7TX 14 7TX CAM C11 C 0 1 Y N N -12.299 -4.583 8.669 0.874 1.473 -0.813 CAM 7TX 15 7TX CAI C12 C 0 1 Y N N -10.915 -6.067 9.956 3.155 2.200 -0.717 CAI 7TX 16 7TX CAJ C13 C 0 1 Y N N -11.683 -5.794 11.091 2.776 3.336 -0.027 CAJ 7TX 17 7TX CAX C14 C 0 1 Y N N -12.764 -4.917 11.018 1.445 3.553 0.276 CAX 7TX 18 7TX FAF F1 F 0 1 N N N -13.511 -4.640 12.113 1.075 4.663 0.951 FAF 7TX 19 7TX CAY C15 C 0 1 Y N N -13.046 -4.295 9.808 0.482 2.617 -0.116 CAY 7TX 20 7TX CAV C16 C 0 1 N N N -14.131 -3.440 9.683 -0.942 2.838 0.208 CAV 7TX 21 7TX OAC O3 O 0 1 N N N -14.033 -2.229 9.892 -1.280 3.835 0.815 OAC 7TX 22 7TX NAT N3 N 0 1 N N N -15.216 -4.134 9.281 -1.867 1.933 -0.170 NAT 7TX 23 7TX CBE C17 C 0 1 N N R -16.566 -3.633 8.991 -3.280 2.152 0.151 CBE 7TX 24 7TX CAS C18 C 0 1 N N N -17.559 -4.458 9.823 -4.179 1.341 -0.807 CAS 7TX 25 7TX CAO C19 C 0 1 N N N -16.807 -2.181 9.346 -3.600 1.607 1.558 CAO 7TX 26 7TX CAQ C20 C 0 1 N N N -18.312 -2.310 9.422 -4.666 0.513 1.332 CAQ 7TX 27 7TX NBF N4 N 0 1 N N N -18.374 -3.411 10.423 -4.465 0.080 -0.075 NBF 7TX 28 7TX CAP C21 C 0 1 N N N -19.669 -3.864 10.922 -5.672 -0.572 -0.602 CAP 7TX 29 7TX CAN C22 C 0 1 N N N -20.699 -4.055 9.819 -5.796 -1.974 -0.003 CAN 7TX 30 7TX CBD C23 C 0 1 N N N -21.614 -5.286 10.080 -7.052 -2.654 -0.552 CBD 7TX 31 7TX CAB C24 C 0 1 N N N -20.832 -6.551 10.484 -7.110 -4.099 -0.051 CAB 7TX 32 7TX CAA C25 C 0 1 N N N -22.657 -4.925 11.177 -8.292 -1.898 -0.071 CAA 7TX 33 7TX H1 H1 H 0 1 N N N -11.195 -2.899 4.160 1.413 -3.461 0.574 H1 7TX 34 7TX H2 H2 H 0 1 N N N -7.326 -0.991 5.922 5.971 -3.175 1.708 H2 7TX 35 7TX H3 H3 H 0 1 N N N -5.837 -1.545 7.818 7.764 -1.637 1.019 H3 7TX 36 7TX H4 H4 H 0 1 N N N -6.333 -3.517 9.217 7.298 0.181 -0.568 H4 7TX 37 7TX H5 H5 H 0 1 N N N -8.299 -4.915 8.760 5.039 0.487 -1.487 H5 7TX 38 7TX H6 H6 H 0 1 N N N -11.014 -6.439 6.932 3.519 0.259 -2.454 H6 7TX 39 7TX H7 H7 H 0 1 N N N -9.506 -6.261 7.892 1.823 -0.278 -2.527 H7 7TX 40 7TX H8 H8 H 0 1 N N N -12.569 -4.129 7.727 0.136 0.746 -1.118 H8 7TX 41 7TX H9 H9 H 0 1 N N N -10.089 -6.760 10.026 4.196 2.034 -0.950 H9 7TX 42 7TX H10 H10 H 0 1 N N N -11.437 -6.266 12.031 3.522 4.055 0.278 H10 7TX 43 7TX H11 H11 H 0 1 N N N -15.084 -5.118 9.165 -1.597 1.137 -0.655 H11 7TX 44 7TX H12 H12 H 0 1 N N N -16.792 -3.782 7.925 -3.521 3.213 0.091 H12 7TX 45 7TX H13 H13 H 0 1 N N N -18.162 -5.122 9.187 -5.103 1.882 -1.010 H13 7TX 46 7TX H14 H14 H 0 1 N N N -17.043 -5.055 10.590 -3.650 1.129 -1.737 H14 7TX 47 7TX H15 H15 H 0 1 N N N -16.352 -1.893 10.305 -2.706 1.177 2.010 H15 7TX 48 7TX H16 H16 H 0 1 N N N -16.475 -1.487 8.560 -4.000 2.401 2.189 H16 7TX 49 7TX H17 H17 H 0 1 N N N -18.792 -1.389 9.785 -4.504 -0.322 2.013 H17 7TX 50 7TX H18 H18 H 0 1 N N N -18.755 -2.598 8.457 -5.666 0.924 1.464 H18 7TX 51 7TX H20 H20 H 0 1 N N N -20.051 -3.117 11.633 -6.549 0.016 -0.334 H20 7TX 52 7TX H21 H21 H 0 1 N N N -19.528 -4.824 11.440 -5.600 -0.645 -1.687 H21 7TX 53 7TX H22 H22 H 0 1 N N N -20.173 -4.200 8.864 -4.918 -2.563 -0.271 H22 7TX 54 7TX H23 H23 H 0 1 N N N -21.326 -3.153 9.759 -5.867 -1.901 1.082 H23 7TX 55 7TX H24 H24 H 0 1 N N N -22.161 -5.504 9.151 -7.022 -2.648 -1.641 H24 7TX 56 7TX H25 H25 H 0 1 N N N -21.536 -7.379 10.653 -7.140 -4.105 1.038 H25 7TX 57 7TX H26 H26 H 0 1 N N N -20.133 -6.822 9.679 -8.005 -4.583 -0.442 H26 7TX 58 7TX H27 H27 H 0 1 N N N -20.269 -6.354 11.408 -6.227 -4.637 -0.394 H27 7TX 59 7TX H28 H28 H 0 1 N N N -23.307 -5.792 11.365 -9.187 -2.382 -0.462 H28 7TX 60 7TX H29 H29 H 0 1 N N N -22.133 -4.651 12.105 -8.322 -1.904 1.018 H29 7TX 61 7TX H30 H30 H 0 1 N N N -23.268 -4.076 10.836 -8.250 -0.868 -0.428 H30 7TX 62 # 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 7TX OAD CAZ DOUB N N 1 7TX NAU CAZ SING N N 2 7TX NAU CBA SING N N 3 7TX CAZ CBB SING N N 4 7TX OAE CBA DOUB N N 5 7TX CBA NBG SING N N 6 7TX CBB CAK DOUB Y N 7 7TX CBB CBC SING Y N 8 7TX CAK CAG SING Y N 9 7TX NBG CBC SING N N 10 7TX NBG CAR SING N N 11 7TX CBC CAL DOUB Y N 12 7TX CAR CAW SING N N 13 7TX CAG CAH DOUB Y N 14 7TX CAL CAH SING Y N 15 7TX CAM CAW SING Y N 16 7TX CAM CAY DOUB Y N 17 7TX CAW CAI DOUB Y N 18 7TX CBE NAT SING N N 19 7TX CBE CAO SING N N 20 7TX CBE CAS SING N N 21 7TX NAT CAV SING N N 22 7TX CAO CAQ SING N N 23 7TX CAQ NBF SING N N 24 7TX CAV CAY SING N N 25 7TX CAV OAC DOUB N N 26 7TX CAY CAX SING Y N 27 7TX CAN CBD SING N N 28 7TX CAN CAP SING N N 29 7TX CAS NBF SING N N 30 7TX CAI CAJ SING Y N 31 7TX CBD CAB SING N N 32 7TX CBD CAA SING N N 33 7TX NBF CAP SING N N 34 7TX CAX CAJ DOUB Y N 35 7TX CAX FAF SING N N 36 7TX NAU H1 SING N N 37 7TX CAK H2 SING N N 38 7TX CAG H3 SING N N 39 7TX CAH H4 SING N N 40 7TX CAL H5 SING N N 41 7TX CAR H6 SING N N 42 7TX CAR H7 SING N N 43 7TX CAM H8 SING N N 44 7TX CAI H9 SING N N 45 7TX CAJ H10 SING N N 46 7TX NAT H11 SING N N 47 7TX CBE H12 SING N N 48 7TX CAS H13 SING N N 49 7TX CAS H14 SING N N 50 7TX CAO H15 SING N N 51 7TX CAO H16 SING N N 52 7TX CAQ H17 SING N N 53 7TX CAQ H18 SING N N 54 7TX CAP H20 SING N N 55 7TX CAP H21 SING N N 56 7TX CAN H22 SING N N 57 7TX CAN H23 SING N N 58 7TX CBD H24 SING N N 59 7TX CAB H25 SING N N 60 7TX CAB H26 SING N N 61 7TX CAB H27 SING N N 62 7TX CAA H28 SING N N 63 7TX CAA H29 SING N N 64 7TX CAA H30 SING N N 65 # 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 7TX InChI InChI 1.03 "InChI=1S/C25H29FN4O3/c1-16(2)9-11-29-12-10-18(15-29)27-24(32)20-13-17(7-8-21(20)26)14-30-22-6-4-3-5-19(22)23(31)28-25(30)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,27,32)(H,28,31,33)/t18-/m1/s1" 7TX InChIKey InChI 1.03 CHTZEODVNXPKCZ-GOSISDBHSA-N 7TX SMILES_CANONICAL CACTVS 3.385 "CC(C)CCN1CC[C@H](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 7TX SMILES CACTVS 3.385 "CC(C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F" 7TX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCN1CC[C@H](C1)NC(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" 7TX SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CCN1CCC(C1)NC(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O" # 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 7TX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-~{N}-[(3~{R})-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7TX "Create component" 2016-12-08 PDBJ 7TX "Initial release" 2017-01-25 RCSB #