data_DF3 # _chem_comp.id DF3 _chem_comp.name "N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H24 F3 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 555.568 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DF3 _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 3IW5 _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 DF3 OAA OAA O 0 1 N N N 20.815 1.400 -26.237 -5.373 1.329 0.252 OAA DF3 1 DF3 OAB OAB O 0 1 N N N 22.133 1.021 -21.474 4.729 -0.218 1.309 OAB DF3 2 DF3 FAC FAC F 0 1 N N N 23.475 -5.422 -19.231 8.392 -3.922 1.367 FAC DF3 3 DF3 FAD FAD F 0 1 N N N 21.550 -4.901 -19.574 9.603 -2.015 1.707 FAD DF3 4 DF3 FAE FAE F 0 1 N N N 22.589 -5.752 -21.193 10.127 -3.407 -0.027 FAE DF3 5 DF3 CAF CAF C 0 1 Y N N 24.849 -2.267 -21.795 7.526 -1.344 -2.344 CAF DF3 6 DF3 CAG CAG C 0 1 Y N N 17.621 3.612 -23.546 0.285 6.174 1.133 CAG DF3 7 DF3 CAH CAH C 0 1 Y N N 17.531 3.938 -22.200 1.591 5.929 0.728 CAH DF3 8 DF3 CAI CAI C 0 1 Y N N 24.123 -1.100 -21.575 6.408 -0.728 -1.821 CAI DF3 9 DF3 CAJ CAJ C 0 1 Y N N 24.372 -3.487 -21.318 8.389 -2.039 -1.515 CAJ DF3 10 DF3 CAK CAK C 0 1 Y N N 21.551 3.577 -25.619 -7.385 -0.086 -0.471 CAK DF3 11 DF3 CAL CAL C 0 1 Y N N 21.506 4.933 -25.902 -8.692 -0.467 -0.234 CAL DF3 12 DF3 CAM CAM C 0 1 Y N N 18.082 2.361 -23.922 -0.691 5.241 0.929 CAM DF3 13 DF3 CAN CAN C 0 1 Y N N 17.915 2.992 -21.239 1.923 4.744 0.109 CAN DF3 14 DF3 CAO CAO C 0 1 Y N N 21.213 3.974 -23.292 -6.670 -2.365 -0.193 CAO DF3 15 DF3 CAP CAP C 0 1 Y N N 22.419 -2.409 -20.416 7.023 -1.509 0.379 CAP DF3 16 DF3 CAQ CAQ C 0 1 Y N N 19.162 -0.303 -21.796 -0.299 1.976 -0.635 CAQ DF3 17 DF3 CAR CAR C 0 1 N N N 20.361 1.107 -19.152 2.925 1.182 -0.126 CAR DF3 18 DF3 CAS CAS C 0 1 N N N 21.256 7.950 -24.063 -10.606 -3.543 0.137 CAS DF3 19 DF3 CAT CAT C 0 1 N N N 20.321 7.319 -23.058 -9.530 -4.346 0.879 CAT DF3 20 DF3 CAU CAU C 0 1 N N N 18.962 0.546 -19.518 2.146 1.876 -1.245 CAU DF3 21 DF3 CAV CAV C 0 1 N N N 21.029 -0.423 -24.780 -3.154 0.922 -0.442 CAV DF3 22 DF3 NAW NAW N 0 1 N N N 21.290 0.050 -19.553 4.110 0.530 -0.689 NAW DF3 23 DF3 NAX NAX N 0 1 N N N 21.444 1.821 -24.122 -5.047 -0.649 -0.698 NAX DF3 24 DF3 OAY OAY O 0 1 N N N 21.275 7.118 -25.214 -10.289 -2.152 0.257 OAY DF3 25 DF3 OAZ OAZ O 0 1 N N N 20.986 6.160 -22.552 -8.262 -4.058 0.279 OAZ DF3 26 DF3 SBA SBA S 0 1 N N N 19.300 -0.861 -24.440 -2.873 2.584 0.228 SBA DF3 27 DF3 CBB CBB C 0 1 N N N 21.091 1.032 -25.112 -4.604 0.550 -0.271 CBB DF3 28 DF3 CBC CBC C 0 1 N N N 22.086 0.099 -20.656 4.952 -0.148 0.116 CBC DF3 29 DF3 CBD CBD C 0 1 Y N N 21.444 3.098 -24.331 -6.371 -1.035 -0.453 CBD DF3 30 DF3 CBE CBE C 0 1 Y N N 22.918 -1.167 -20.875 6.148 -0.806 -0.452 CBE DF3 31 DF3 CBF CBF C 0 1 Y N N 23.160 -3.562 -20.632 8.137 -2.121 -0.157 CBF DF3 32 DF3 CBG CBG C 0 1 Y N N 21.317 5.809 -24.876 -8.995 -1.796 0.022 CBG DF3 33 DF3 CBH CBH C 0 1 Y N N 21.165 5.324 -23.580 -7.983 -2.748 0.038 CBH DF3 34 DF3 CBI CBI C 0 1 Y N N 18.955 0.130 -23.023 -1.153 2.841 -0.056 CBI DF3 35 DF3 CBJ CBJ C 0 1 Y N N 18.468 1.427 -22.973 -0.375 4.031 0.309 CBJ DF3 36 DF3 CBK CBK C 0 1 Y N N 18.394 1.740 -21.633 0.943 3.782 -0.113 CBK DF3 37 DF3 NBL NBL N 0 1 Y N N 18.829 0.670 -20.973 0.961 2.529 -0.682 NBL DF3 38 DF3 CBM CBM C 0 1 N N N 22.693 -4.935 -20.149 9.082 -2.880 0.738 CBM DF3 39 DF3 HAF HAF H 0 1 N N N 25.783 -2.227 -22.336 7.726 -1.287 -3.404 HAF DF3 40 DF3 HAG HAG H 0 1 N N N 17.332 4.331 -24.298 0.041 7.109 1.616 HAG DF3 41 DF3 HAH HAH H 0 1 N N N 17.169 4.909 -21.896 2.353 6.675 0.899 HAH DF3 42 DF3 HAI HAI H 0 1 N N N 24.489 -0.153 -21.942 5.736 -0.185 -2.469 HAI DF3 43 DF3 HAJ HAJ H 0 1 N N N 24.948 -4.386 -21.482 9.263 -2.519 -1.930 HAJ DF3 44 DF3 HAK HAK H 0 1 N N N 21.673 2.876 -26.431 -7.153 0.948 -0.674 HAK DF3 45 DF3 HAL HAL H 0 1 N N N 21.619 5.288 -26.916 -9.479 0.272 -0.247 HAL DF3 46 DF3 HAM HAM H 0 1 N N N 18.142 2.109 -24.971 -1.704 5.439 1.247 HAM DF3 47 DF3 HAN HAN H 0 1 N N N 17.840 3.232 -20.189 2.941 4.563 -0.202 HAN DF3 48 DF3 HAO HAO H 0 1 N N N 21.074 3.615 -22.283 -5.882 -3.102 -0.180 HAO DF3 49 DF3 HAP HAP H 0 1 N N N 21.470 -2.459 -19.902 6.827 -1.573 1.439 HAP DF3 50 DF3 HAQ HAQ H 0 1 N N N 19.536 -1.277 -21.516 -0.563 0.999 -1.013 HAQ DF3 51 DF3 HAR HAR H 0 1 N N N 20.437 1.317 -18.075 3.234 1.921 0.614 HAR DF3 52 DF3 HARA HARA H 0 0 N N N 20.568 2.044 -19.690 2.290 0.435 0.349 HARA DF3 53 DF3 HAS HAS H 0 1 N N N 22.268 8.031 -23.639 -10.618 -3.827 -0.915 HAS DF3 54 DF3 HASA HASA H 0 0 N N N 20.901 8.956 -24.330 -11.582 -3.738 0.581 HASA DF3 55 DF3 HAT HAT H 0 1 N N N 20.103 8.023 -22.242 -9.513 -4.057 1.929 HAT DF3 56 DF3 HATA HATA H 0 0 N N N 19.373 7.038 -23.540 -9.743 -5.412 0.794 HATA DF3 57 DF3 HAU HAU H 0 1 N N N 18.879 -0.508 -19.213 2.781 2.624 -1.720 HAU DF3 58 DF3 HAUA HAUA H 0 0 N N N 18.173 1.120 -19.010 1.837 1.138 -1.985 HAUA DF3 59 DF3 HAV HAV H 0 1 N N N 21.404 -1.015 -25.628 -2.898 0.909 -1.501 HAV DF3 60 DF3 HAVA HAVA H 0 0 N N N 21.647 -0.630 -23.894 -2.529 0.205 0.092 HAVA DF3 61 DF3 HNAW HNAW H 0 0 N N N 21.344 -0.765 -18.976 4.289 0.586 -1.641 HNAW DF3 62 DF3 HNAX HNAX H 0 0 N N N 21.705 1.445 -23.233 -4.449 -1.245 -1.176 HNAX DF3 63 # 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 DF3 OAA CBB DOUB N N 1 DF3 OAB CBC DOUB N N 2 DF3 CBM FAC SING N N 3 DF3 CBM FAD SING N N 4 DF3 FAE CBM SING N N 5 DF3 CAF CAI DOUB Y N 6 DF3 CAF CAJ SING Y N 7 DF3 CAF HAF SING N N 8 DF3 CAM CAG DOUB Y N 9 DF3 CAG CAH SING Y N 10 DF3 CAG HAG SING N N 11 DF3 CAH CAN DOUB Y N 12 DF3 CAH HAH SING N N 13 DF3 CAI CBE SING Y N 14 DF3 CAI HAI SING N N 15 DF3 CAJ CBF DOUB Y N 16 DF3 CAJ HAJ SING N N 17 DF3 CAL CAK DOUB Y N 18 DF3 CAK CBD SING Y N 19 DF3 CAK HAK SING N N 20 DF3 CAL CBG SING Y N 21 DF3 CAL HAL SING N N 22 DF3 CAM CBJ SING Y N 23 DF3 CAM HAM SING N N 24 DF3 CBK CAN SING Y N 25 DF3 CAN HAN SING N N 26 DF3 CBD CAO DOUB Y N 27 DF3 CBH CAO SING Y N 28 DF3 CAO HAO SING N N 29 DF3 CBE CAP DOUB Y N 30 DF3 CBF CAP SING Y N 31 DF3 CAP HAP SING N N 32 DF3 CBI CAQ DOUB Y N 33 DF3 CAQ NBL SING Y N 34 DF3 CAQ HAQ SING N N 35 DF3 NAW CAR SING N N 36 DF3 CAU CAR SING N N 37 DF3 CAR HAR SING N N 38 DF3 CAR HARA SING N N 39 DF3 OAY CAS SING N N 40 DF3 CAS CAT SING N N 41 DF3 CAS HAS SING N N 42 DF3 CAS HASA SING N N 43 DF3 CAT OAZ SING N N 44 DF3 CAT HAT SING N N 45 DF3 CAT HATA SING N N 46 DF3 NBL CAU SING N N 47 DF3 CAU HAU SING N N 48 DF3 CAU HAUA SING N N 49 DF3 CBB CAV SING N N 50 DF3 CAV SBA SING N N 51 DF3 CAV HAV SING N N 52 DF3 CAV HAVA SING N N 53 DF3 CBC NAW SING N N 54 DF3 NAW HNAW SING N N 55 DF3 CBB NAX SING N N 56 DF3 CBD NAX SING N N 57 DF3 NAX HNAX SING N N 58 DF3 OAY CBG SING N N 59 DF3 CBH OAZ SING N N 60 DF3 SBA CBI SING N N 61 DF3 CBE CBC SING N N 62 DF3 CBF CBM SING N N 63 DF3 CBG CBH DOUB Y N 64 DF3 CBI CBJ SING Y N 65 DF3 CBJ CBK DOUB Y N 66 DF3 CBK NBL SING Y N 67 # 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 DF3 SMILES ACDLabs 11.02 "FC(F)(F)c1cccc(c1)C(=O)NCCn5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5" DF3 SMILES_CANONICAL CACTVS 3.352 "FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25" DF3 SMILES CACTVS 3.352 "FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25" DF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5" DF3 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5" DF3 InChI InChI 1.03 "InChI=1S/C28H24F3N3O4S/c29-28(30,31)19-5-3-4-18(14-19)27(36)32-10-11-34-16-25(21-6-1-2-7-22(21)34)39-17-26(35)33-20-8-9-23-24(15-20)38-13-12-37-23/h1-9,14-16H,10-13,17H2,(H,32,36)(H,33,35)" DF3 InChIKey InChI 1.03 BNPQVUSGXCJYEF-UHFFFAOYSA-N # 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 DF3 "SYSTEMATIC NAME" ACDLabs 11.02 "N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide" DF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)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 DF3 "Create component" 2009-09-04 PDBJ DF3 "Modify aromatic_flag" 2011-06-04 RCSB DF3 "Modify descriptor" 2011-06-04 RCSB #