data_7N1 # _chem_comp.id 7N1 _chem_comp.name "5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H15 F2 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-17 _chem_comp.pdbx_modified_date 2017-03-10 _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 435.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7N1 _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 5TW3 _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 7N1 CAH C1 C 0 1 Y N N 466.981 -15.828 124.552 -1.606 -1.158 0.390 CAH 7N1 1 7N1 CAI C2 C 0 1 Y N N 467.611 -15.947 125.819 -2.594 -0.151 0.398 CAI 7N1 2 7N1 CAJ C3 C 0 1 Y N N 467.531 -14.898 126.725 -3.662 -0.219 -0.532 CAJ 7N1 3 7N1 CAK C4 C 0 1 Y N N 466.824 -13.716 126.376 -3.718 -1.288 -1.446 CAK 7N1 4 7N1 CAL C5 C 0 1 Y N N 466.208 -13.611 125.123 -2.749 -2.246 -1.430 CAL 7N1 5 7N1 CAM C6 C 0 1 Y N N 466.283 -14.662 124.210 -1.695 -2.187 -0.520 CAM 7N1 6 7N1 CAY C7 C 0 1 Y N N 468.330 -17.159 126.165 -2.535 0.914 1.313 CAY 7N1 7 7N1 CAZ C8 C 0 1 Y N N 468.928 -17.264 127.385 -3.497 1.872 1.305 CAZ 7N1 8 7N1 CBA C9 C 0 1 Y N N 468.858 -16.184 128.331 -4.562 1.816 0.388 CBA 7N1 9 7N1 CBB C10 C 0 1 Y N N 468.172 -15.017 128.011 -4.647 0.780 -0.527 CBB 7N1 10 7N1 CBC C11 C 0 1 N N N 469.538 -16.331 129.679 -5.564 2.839 0.400 CBC 7N1 11 7N1 NBD N1 N 0 1 N N N 470.068 -16.478 130.699 -6.360 3.650 0.410 NBD 7N1 12 7N1 C0P C12 C 0 1 N N N 464.652 -19.758 124.623 1.500 2.413 -0.509 C0P 7N1 13 7N1 C00 C13 C 0 1 Y N N 465.910 -16.806 120.119 2.476 -2.763 0.147 C00 7N1 14 7N1 C0D C14 C 0 1 N N N 463.808 -18.326 121.655 2.643 -0.510 -1.337 C0D 7N1 15 7N1 C0E C15 C 0 1 N N N 463.153 -19.169 122.780 2.528 0.829 -2.070 C0E 7N1 16 7N1 C0K C16 C 0 1 N N N 464.371 -21.393 122.838 3.838 2.443 -0.810 C0K 7N1 17 7N1 C0N C17 C 0 1 N N N 465.844 -21.886 124.723 2.870 3.963 0.677 C0N 7N1 18 7N1 C0O C18 C 0 1 N N N 465.512 -20.573 125.288 1.595 3.424 0.381 C0O 7N1 19 7N1 N0H N2 N 0 1 N N N 464.072 -20.164 123.389 2.632 1.925 -1.104 N0H 7N1 20 7N1 N0M N3 N 0 1 N N N 465.235 -22.171 123.542 3.961 3.451 0.073 N0M 7N1 21 7N1 O0A O1 O 0 1 N N N 467.072 -16.930 123.621 -0.572 -1.108 1.268 O0A 7N1 22 7N1 O0B O2 O 0 1 N N N 464.919 -17.657 122.248 1.525 -0.670 -0.462 O0B 7N1 23 7N1 O0Q O3 O 0 1 N N N 463.904 -21.799 121.777 4.831 1.994 -1.350 O0Q 7N1 24 7N1 O0S O4 O 0 1 N N N 466.612 -22.683 125.257 2.981 4.876 1.476 O0S 7N1 25 7N1 C01 C19 C 0 1 Y N N 467.016 -16.185 119.502 2.424 -3.926 0.896 C01 7N1 26 7N1 C02 C20 C 0 1 Y N N 468.146 -15.809 120.262 1.371 -4.144 1.768 C02 7N1 27 7N1 C03 C21 C 0 1 Y N N 468.174 -16.056 121.651 0.368 -3.201 1.893 C03 7N1 28 7N1 C04 C22 C 0 1 Y N N 467.062 -16.682 122.274 0.415 -2.036 1.146 C04 7N1 29 7N1 C05 C23 C 0 1 Y N N 465.926 -17.059 121.520 1.473 -1.816 0.269 C05 7N1 30 7N1 F01 F1 F 0 1 N N N 465.535 -12.494 124.785 -2.811 -3.269 -2.311 F01 7N1 31 7N1 F02 F2 F 0 1 N N N 467.006 -16.015 118.175 3.403 -4.850 0.776 F02 7N1 32 7N1 H1 H1 H 0 1 N N N 466.762 -12.898 127.078 -4.528 -1.348 -2.158 H1 7N1 33 7N1 H2 H2 H 0 1 N N N 465.806 -14.578 123.245 -0.939 -2.958 -0.527 H2 7N1 34 7N1 H3 H3 H 0 1 N N N 468.391 -17.974 125.459 -1.723 0.970 2.024 H3 7N1 35 7N1 H4 H4 H 0 1 N N N 469.460 -18.168 127.644 -3.444 2.687 2.012 H4 7N1 36 7N1 H5 H5 H 0 1 N N N 468.120 -14.205 128.721 -5.466 0.740 -1.231 H5 7N1 37 7N1 H6 H6 H 0 1 N N N 464.406 -18.791 125.036 0.536 1.989 -0.747 H6 7N1 38 7N1 H7 H7 H 0 1 N N N 465.051 -17.090 119.529 3.300 -2.593 -0.530 H7 7N1 39 7N1 H8 H8 H 0 1 N N N 463.089 -17.593 121.261 2.655 -1.322 -2.064 H8 7N1 40 7N1 H9 H9 H 0 1 N N N 464.149 -18.980 120.839 3.565 -0.528 -0.756 H9 7N1 41 7N1 H10 H10 H 0 1 N N N 462.807 -18.486 123.570 3.332 0.912 -2.802 H10 7N1 42 7N1 H11 H11 H 0 1 N N N 462.291 -19.705 122.356 1.566 0.883 -2.580 H11 7N1 43 7N1 H12 H12 H 0 1 N N N 465.948 -20.257 126.224 0.710 3.815 0.861 H12 7N1 44 7N1 H13 H13 H 0 1 N N N 465.449 -23.062 123.142 4.839 3.813 0.274 H13 7N1 45 7N1 H14 H14 H 0 1 N N N 468.987 -15.333 119.780 1.333 -5.052 2.351 H14 7N1 46 7N1 H15 H15 H 0 1 N N N 469.036 -15.771 122.236 -0.453 -3.374 2.574 H15 7N1 47 # 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 7N1 F02 C01 SING N N 1 7N1 C01 C00 DOUB Y N 2 7N1 C01 C02 SING Y N 3 7N1 C00 C05 SING Y N 4 7N1 C02 C03 DOUB Y N 5 7N1 C05 O0B SING N N 6 7N1 C05 C04 DOUB Y N 7 7N1 C03 C04 SING Y N 8 7N1 C0D O0B SING N N 9 7N1 C0D C0E SING N N 10 7N1 O0Q C0K DOUB N N 11 7N1 C04 O0A SING N N 12 7N1 C0E N0H SING N N 13 7N1 C0K N0H SING N N 14 7N1 C0K N0M SING N N 15 7N1 N0H C0P SING N N 16 7N1 N0M C0N SING N N 17 7N1 O0A CAH SING N N 18 7N1 CAM CAH DOUB Y N 19 7N1 CAM CAL SING Y N 20 7N1 CAH CAI SING Y N 21 7N1 C0P C0O DOUB N N 22 7N1 C0N O0S DOUB N N 23 7N1 C0N C0O SING N N 24 7N1 F01 CAL SING N N 25 7N1 CAL CAK DOUB Y N 26 7N1 CAI CAY DOUB Y N 27 7N1 CAI CAJ SING Y N 28 7N1 CAY CAZ SING Y N 29 7N1 CAK CAJ SING Y N 30 7N1 CAJ CBB DOUB Y N 31 7N1 CAZ CBA DOUB Y N 32 7N1 CBB CBA SING Y N 33 7N1 CBA CBC SING N N 34 7N1 CBC NBD TRIP N N 35 7N1 CAK H1 SING N N 36 7N1 CAM H2 SING N N 37 7N1 CAY H3 SING N N 38 7N1 CAZ H4 SING N N 39 7N1 CBB H5 SING N N 40 7N1 C0P H6 SING N N 41 7N1 C00 H7 SING N N 42 7N1 C0D H8 SING N N 43 7N1 C0D H9 SING N N 44 7N1 C0E H10 SING N N 45 7N1 C0E H11 SING N N 46 7N1 C0O H12 SING N N 47 7N1 N0M H13 SING N N 48 7N1 C02 H14 SING N N 49 7N1 C03 H15 SING N N 50 # 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 7N1 SMILES ACDLabs 12.01 "c2(c1ccc(C#N)cc1cc(c2)F)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F" 7N1 InChI InChI 1.03 "InChI=1S/C23H15F2N3O4/c24-16-2-4-19(21(11-16)31-8-7-28-6-5-22(29)27-23(28)30)32-20-12-17(25)10-15-9-14(13-26)1-3-18(15)20/h1-6,9-12H,7-8H2,(H,27,29,30)" 7N1 InChIKey InChI 1.03 RQCNWTHUESPRKJ-UHFFFAOYSA-N 7N1 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" 7N1 SMILES CACTVS 3.385 "Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" 7N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F" 7N1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F" # 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 7N1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile" 7N1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-7-fluoranyl-naphthalene-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7N1 "Create component" 2016-11-17 RCSB 7N1 "Initial release" 2017-03-15 RCSB #