data_2XQ # _chem_comp.id 2XQ _chem_comp.name "3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-09 _chem_comp.pdbx_modified_date 2014-09-12 _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 456.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XQ _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 4CAV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 2XQ CAH CAH C 0 1 Y N N 0.116 -4.281 -18.059 -8.997 -1.496 1.122 CAH 2XQ 1 2XQ CAE CAE C 0 1 Y N N -0.713 -4.200 -16.940 -9.734 -2.658 1.292 CAE 2XQ 2 2XQ CAG CAG C 0 1 Y N N -2.075 -4.353 -17.081 -9.899 -3.514 0.220 CAG 2XQ 3 2XQ NAS NAS N 0 1 Y N N -2.675 -4.563 -18.243 -9.364 -3.237 -0.953 NAS 2XQ 4 2XQ CAM CAM C 0 1 Y N N -1.925 -4.665 -19.338 -8.657 -2.142 -1.152 CAM 2XQ 5 2XQ CAX CAX C 0 1 Y N N -0.523 -4.504 -19.261 -8.451 -1.238 -0.127 CAX 2XQ 6 2XQ CAQ CAQ C 0 1 N N N 0.328 -4.594 -20.526 -7.642 0.011 -0.363 CAQ 2XQ 7 2XQ NAT NAT N 0 1 N N N 1.664 -4.029 -20.346 -6.227 -0.259 -0.075 NAT 2XQ 8 2XQ CAO CAO C 0 1 N N N 2.449 -4.166 -21.579 -5.406 0.939 -0.295 CAO 2XQ 9 2XQ CAN CAN C 0 1 N N N 3.653 -3.215 -21.580 -3.943 0.618 0.014 CAN 2XQ 10 2XQ CAP CAP C 0 1 N N N 4.430 -3.191 -22.953 -3.088 1.867 -0.214 CAP 2XQ 11 2XQ OAU OAU O 0 1 N N N 3.512 -3.039 -24.081 -1.721 1.567 0.074 OAU 2XQ 12 2XQ CBD CBD C 0 1 Y N N 4.052 -3.211 -25.283 -0.823 2.576 -0.079 CBD 2XQ 13 2XQ CAI CAI C 0 1 Y N N 5.442 -3.242 -25.435 -1.243 3.825 -0.498 CAI 2XQ 14 2XQ CAF CAF C 0 1 Y N N 5.990 -3.349 -26.714 -0.326 4.853 -0.655 CAF 2XQ 15 2XQ CAL CAL C 0 1 Y N N 5.116 -3.429 -27.823 1.013 4.648 -0.398 CAL 2XQ 16 2XQ CBF CBF C 0 1 Y N N 3.721 -3.387 -27.604 1.458 3.401 0.023 CBF 2XQ 17 2XQ OAW OAW O 0 1 Y N N 2.649 -3.478 -28.462 2.673 2.911 0.343 OAW 2XQ 18 2XQ CBG CBG C 0 1 Y N N 3.180 -3.306 -26.341 0.532 2.359 0.190 CBG 2XQ 19 2XQ CAZ CAZ C 0 1 Y N N 1.773 -3.317 -26.456 1.316 1.204 0.643 CAZ 2XQ 20 2XQ CAA CAA C 0 1 N N N 0.692 -3.222 -25.324 0.796 -0.174 0.961 CAA 2XQ 21 2XQ CBE CBE C 0 1 Y N N 1.492 -3.403 -27.780 2.589 1.617 0.700 CBE 2XQ 22 2XQ CAR CAR C 0 1 N N N 0.250 -3.526 -28.363 3.756 0.759 1.117 CAR 2XQ 23 2XQ OAV OAV O 0 1 N N N 0.171 -4.971 -28.730 4.314 0.122 -0.034 OAV 2XQ 24 2XQ CBC CBC C 0 1 Y N N -0.811 -5.376 -29.573 5.384 -0.693 0.169 CBC 2XQ 25 2XQ CAK CAK C 0 1 Y N N -2.141 -4.963 -29.368 5.884 -0.876 1.449 CAK 2XQ 26 2XQ CAJ CAJ C 0 1 Y N N -3.139 -5.401 -30.264 6.970 -1.705 1.655 CAJ 2XQ 27 2XQ CAY CAY C 0 1 Y N N -2.786 -6.257 -31.352 7.562 -2.353 0.585 CAY 2XQ 28 2XQ FAB FAB F 0 1 N N N -3.681 -6.749 -32.268 8.624 -3.163 0.789 FAB 2XQ 29 2XQ CBA CBA C 0 1 Y N N -1.466 -6.663 -31.521 7.064 -2.174 -0.696 CBA 2XQ 30 2XQ FAC FAC F 0 1 N N N -1.179 -7.486 -32.560 7.642 -2.807 -1.740 FAC 2XQ 31 2XQ CBB CBB C 0 1 Y N N -0.478 -6.248 -30.632 5.972 -1.348 -0.905 CBB 2XQ 32 2XQ FAD FAD F 0 1 N N N 0.808 -6.669 -30.857 5.482 -1.176 -2.153 FAD 2XQ 33 2XQ HAH HAH H 0 1 N N N 1.189 -4.176 -17.989 -8.855 -0.806 1.940 HAH 2XQ 34 2XQ HAE HAE H 0 1 N N N -0.288 -4.018 -15.964 -10.173 -2.890 2.251 HAE 2XQ 35 2XQ HAG HAG H 0 1 N N N -2.688 -4.299 -16.194 -10.471 -4.422 0.345 HAG 2XQ 36 2XQ HAM HAM H 0 1 N N N -2.390 -4.872 -20.290 -8.235 -1.949 -2.127 HAM 2XQ 37 2XQ HAQ1 HAQ1 H 0 0 N N N 0.428 -5.652 -20.809 -7.748 0.322 -1.402 HAQ1 2XQ 38 2XQ HAQ2 HAQ2 H 0 0 N N N -0.181 -4.046 -21.333 -8.000 0.805 0.292 HAQ2 2XQ 39 2XQ HAT HAT H 0 1 N N N 1.583 -3.060 -20.113 -6.110 -0.611 0.863 HAT 2XQ 40 2XQ HAO1 HAO1 H 0 0 N N N 2.810 -5.202 -21.661 -5.497 1.256 -1.334 HAO1 2XQ 41 2XQ HAO2 HAO2 H 0 0 N N N 1.807 -3.932 -22.441 -5.749 1.739 0.361 HAO2 2XQ 42 2XQ HAN1 HAN1 H 0 0 N N N 3.294 -2.198 -21.364 -3.852 0.301 1.053 HAN1 2XQ 43 2XQ HAN2 HAN2 H 0 0 N N N 4.350 -3.533 -20.790 -3.600 -0.182 -0.641 HAN2 2XQ 44 2XQ HAP1 HAP1 H 0 0 N N N 5.137 -2.348 -22.950 -3.179 2.184 -1.253 HAP1 2XQ 45 2XQ HAP2 HAP2 H 0 0 N N N 4.985 -4.134 -23.067 -3.431 2.667 0.441 HAP2 2XQ 46 2XQ HAI HAI H 0 1 N N N 6.086 -3.184 -24.570 -2.289 4.000 -0.704 HAI 2XQ 47 2XQ HAF HAF H 0 1 N N N 7.061 -3.370 -26.854 -0.664 5.825 -0.983 HAF 2XQ 48 2XQ HAL HAL H 0 1 N N N 5.510 -3.521 -28.824 1.717 5.457 -0.525 HAL 2XQ 49 2XQ HAA1 HAA1 H 0 0 N N N 0.448 -2.166 -25.137 0.820 -0.788 0.060 HAA1 2XQ 50 2XQ HAA2 HAA2 H 0 0 N N N -0.216 -3.758 -25.638 1.421 -0.630 1.728 HAA2 2XQ 51 2XQ HAA3 HAA3 H 0 0 N N N 1.086 -3.675 -24.402 -0.230 -0.101 1.323 HAA3 2XQ 52 2XQ HAR1 HAR1 H 0 0 N N N -0.545 -3.258 -27.652 4.514 1.382 1.590 HAR1 2XQ 53 2XQ HAR2 HAR2 H 0 0 N N N 0.172 -2.890 -29.257 3.416 0.001 1.822 HAR2 2XQ 54 2XQ HAK HAK H 0 1 N N N -2.394 -4.321 -28.537 5.424 -0.371 2.285 HAK 2XQ 55 2XQ HAJ HAJ H 0 1 N N N -4.165 -5.091 -30.128 7.359 -1.846 2.653 HAJ 2XQ 56 # 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 2XQ CAH CAE DOUB Y N 1 2XQ CAH CAX SING Y N 2 2XQ CAE CAG SING Y N 3 2XQ CAG NAS DOUB Y N 4 2XQ NAS CAM SING Y N 5 2XQ CAM CAX DOUB Y N 6 2XQ CAX CAQ SING N N 7 2XQ CAQ NAT SING N N 8 2XQ NAT CAO SING N N 9 2XQ CAO CAN SING N N 10 2XQ CAN CAP SING N N 11 2XQ CAP OAU SING N N 12 2XQ OAU CBD SING N N 13 2XQ CBD CAI SING Y N 14 2XQ CBD CBG DOUB Y N 15 2XQ CAI CAF DOUB Y N 16 2XQ CAF CAL SING Y N 17 2XQ CAL CBF DOUB Y N 18 2XQ CBF OAW SING Y N 19 2XQ CBF CBG SING Y N 20 2XQ OAW CBE SING Y N 21 2XQ CBG CAZ SING Y N 22 2XQ CAZ CAA SING N N 23 2XQ CAZ CBE DOUB Y N 24 2XQ CBE CAR SING N N 25 2XQ CAR OAV SING N N 26 2XQ OAV CBC SING N N 27 2XQ CBC CAK SING Y N 28 2XQ CBC CBB DOUB Y N 29 2XQ CAK CAJ DOUB Y N 30 2XQ CAJ CAY SING Y N 31 2XQ CAY FAB SING N N 32 2XQ CAY CBA DOUB Y N 33 2XQ CBA FAC SING N N 34 2XQ CBA CBB SING Y N 35 2XQ CBB FAD SING N N 36 2XQ CAH HAH SING N N 37 2XQ CAE HAE SING N N 38 2XQ CAG HAG SING N N 39 2XQ CAM HAM SING N N 40 2XQ CAQ HAQ1 SING N N 41 2XQ CAQ HAQ2 SING N N 42 2XQ NAT HAT SING N N 43 2XQ CAO HAO1 SING N N 44 2XQ CAO HAO2 SING N N 45 2XQ CAN HAN1 SING N N 46 2XQ CAN HAN2 SING N N 47 2XQ CAP HAP1 SING N N 48 2XQ CAP HAP2 SING N N 49 2XQ CAI HAI SING N N 50 2XQ CAF HAF SING N N 51 2XQ CAL HAL SING N N 52 2XQ CAA HAA1 SING N N 53 2XQ CAA HAA2 SING N N 54 2XQ CAA HAA3 SING N N 55 2XQ CAR HAR1 SING N N 56 2XQ CAR HAR2 SING N N 57 2XQ CAK HAK SING N N 58 2XQ CAJ HAJ SING N N 59 # 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 2XQ SMILES ACDLabs 12.01 "Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)c(F)c4F" 2XQ InChI InChI 1.03 "InChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3" 2XQ InChIKey InChI 1.03 FKIAZUIISXQFHC-UHFFFAOYSA-N 2XQ SMILES_CANONICAL CACTVS 3.385 "Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13" 2XQ SMILES CACTVS 3.385 "Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13" 2XQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F" 2XQ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)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 2XQ "SYSTEMATIC NAME" ACDLabs 12.01 "3-({3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(pyridin-3-ylmethyl)propan-1-amine" 2XQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XQ "Create component" 2013-10-09 EBI 2XQ "Modify descriptor" 2014-09-05 RCSB 2XQ "Initial release" 2014-09-17 RCSB #