data_SWY # _chem_comp.id SWY _chem_comp.name "2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms WIKI4 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 521.590 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SWY _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 4BFP _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 SWY OAQ OAQ O 0 1 N N N -46.501 -39.645 23.395 4.226 -0.894 2.274 OAQ SWY 1 SWY CAP CAP C 0 1 N N N -45.307 -39.506 23.196 4.806 -0.675 1.228 CAP SWY 2 SWY CAR CAR C 0 1 Y N N -44.578 -38.598 24.011 6.130 -0.035 1.246 CAR SWY 3 SWY CBC CBC C 0 1 Y N N -43.220 -38.424 23.809 6.783 0.208 0.016 CBC SWY 4 SWY CAS CAS C 0 1 Y N N -45.224 -37.879 25.015 6.756 0.336 2.426 CAS SWY 5 SWY CAT CAT C 0 1 Y N N -44.508 -36.987 25.810 8.009 0.939 2.392 CAT SWY 6 SWY CAU CAU C 0 1 Y N N -43.146 -36.814 25.605 8.654 1.181 1.213 CAU SWY 7 SWY CAV CAV C 0 1 Y N N -42.503 -37.528 24.611 8.053 0.820 -0.005 CAV SWY 8 SWY CAW CAW C 0 1 Y N N -41.137 -37.349 24.411 8.676 1.049 -1.245 CAW SWY 9 SWY CAX CAX C 0 1 Y N N -40.488 -38.058 23.419 8.052 0.681 -2.402 CAX SWY 10 SWY CAY CAY C 0 1 Y N N -41.198 -38.947 22.623 6.800 0.077 -2.394 CAY SWY 11 SWY CAZ CAZ C 0 1 Y N N -42.578 -39.130 22.824 6.152 -0.167 -1.192 CAZ SWY 12 SWY CBA CBA C 0 1 N N N -43.298 -40.033 22.020 4.827 -0.802 -1.129 CBA SWY 13 SWY OBB OBB O 0 1 N N N -42.713 -40.656 21.137 4.266 -1.133 -2.156 OBB SWY 14 SWY NAO NAO N 0 1 N N N -44.672 -40.214 22.212 4.235 -1.024 0.060 NAO SWY 15 SWY CAN CAN C 0 1 N N N -45.405 -41.170 21.359 2.917 -1.665 0.082 CAN SWY 16 SWY CAM CAM C 0 1 N N N -45.800 -40.602 19.974 1.828 -0.593 0.011 CAM SWY 17 SWY CAL CAL C 0 1 N N N -46.602 -39.312 20.137 0.452 -1.263 0.035 CAL SWY 18 SWY SAK SAK S 0 1 N N N -48.165 -39.506 21.094 -0.837 0.005 -0.049 SAK SWY 19 SWY CAJ CAJ C 0 1 Y N N -49.249 -40.360 19.951 -2.273 -1.015 -0.006 CAJ SWY 20 SWY NBD NBD N 0 1 Y N N -48.869 -41.243 18.886 -2.295 -2.328 0.067 NBD SWY 21 SWY NBE NBE N 0 1 Y N N -50.063 -41.647 18.304 -3.509 -2.750 0.079 NBE SWY 22 SWY CBF CBF C 0 1 Y N N -50.981 -41.072 18.941 -4.338 -1.733 0.013 CBF SWY 23 SWY CBG CBG C 0 1 Y N N -52.313 -41.305 18.573 -5.814 -1.803 0.002 CBG SWY 24 SWY CBH CBH C 0 1 Y N N -53.082 -42.171 19.318 -6.482 -2.976 0.371 CBH SWY 25 SWY CBI CBI C 0 1 Y N N -54.406 -42.418 18.954 -7.860 -2.997 0.346 CBI SWY 26 SWY NBJ NBJ N 0 1 Y N N -54.932 -41.812 17.865 -8.548 -1.931 -0.020 NBJ SWY 27 SWY CBK CBK C 0 1 Y N N -54.167 -40.957 17.120 -7.958 -0.806 -0.376 CBK SWY 28 SWY CBL CBL C 0 1 Y N N -52.846 -40.705 17.477 -6.584 -0.695 -0.374 CBL SWY 29 SWY NAI NAI N 0 1 Y N N -50.623 -40.301 19.929 -3.571 -0.589 -0.038 NAI SWY 30 SWY CAF CAF C 0 1 Y N N -51.402 -39.547 20.793 -4.028 0.735 -0.109 CAF SWY 31 SWY CAE CAE C 0 1 Y N N -51.529 -39.915 22.137 -3.766 1.500 -1.237 CAE SWY 32 SWY CAD CAD C 0 1 Y N N -52.308 -39.140 22.999 -4.216 2.804 -1.307 CAD SWY 33 SWY CAC CAC C 0 1 Y N N -52.953 -37.987 22.529 -4.929 3.349 -0.249 CAC SWY 34 SWY OAB OAB O 0 1 N N N -53.734 -37.216 23.399 -5.372 4.633 -0.318 OAB SWY 35 SWY CAA CAA C 0 1 N N N -52.997 -36.792 24.508 -6.100 5.129 0.807 CAA SWY 36 SWY CAH CAH C 0 1 Y N N -52.821 -37.617 21.195 -5.192 2.585 0.878 CAH SWY 37 SWY CAG CAG C 0 1 Y N N -52.044 -38.392 20.325 -4.747 1.280 0.947 CAG SWY 38 SWY HAS HAS H 0 1 N N N -46.283 -38.014 25.177 6.270 0.158 3.374 HAS SWY 39 SWY HAT HAT H 0 1 N N N -45.012 -36.430 26.586 8.483 1.222 3.320 HAT SWY 40 SWY HAU HAU H 0 1 N N N -42.590 -36.123 26.221 9.626 1.651 1.217 HAU SWY 41 SWY HAW HAW H 0 1 N N N -40.586 -36.657 25.030 9.649 1.516 -1.281 HAW SWY 42 SWY HAX HAX H 0 1 N N N -39.428 -37.921 23.262 8.542 0.864 -3.346 HAX SWY 43 SWY HAY HAY H 0 1 N N N -40.689 -39.500 21.847 6.330 -0.202 -3.325 HAY SWY 44 SWY HAN1 HAN1 H 0 0 N N N -44.768 -42.053 21.202 2.824 -2.335 -0.773 HAN1 SWY 45 SWY HAN2 HAN2 H 0 0 N N N -46.323 -41.469 21.885 2.807 -2.236 1.004 HAN2 SWY 46 SWY HAM1 HAM1 H 0 0 N N N -44.889 -40.392 19.395 1.921 0.076 0.866 HAM1 SWY 47 SWY HAM2 HAM2 H 0 0 N N N -46.411 -41.344 19.439 1.939 -0.023 -0.911 HAM2 SWY 48 SWY HAL1 HAL1 H 0 0 N N N -45.970 -38.576 20.656 0.359 -1.932 -0.820 HAL1 SWY 49 SWY HAL2 HAL2 H 0 0 N N N -46.856 -38.935 19.135 0.341 -1.833 0.957 HAL2 SWY 50 SWY HBH HBH H 0 1 N N N -52.660 -42.659 20.184 -5.926 -3.852 0.672 HBH SWY 51 SWY HBL HBL H 0 1 N N N -52.245 -40.033 16.883 -6.108 0.231 -0.662 HBL SWY 52 SWY HBI HBI H 0 1 N N N -55.011 -43.093 19.542 -8.385 -3.897 0.630 HBI SWY 53 SWY HBK HBK H 0 1 N N N -54.590 -40.475 16.251 -8.560 0.042 -0.669 HBK SWY 54 SWY HAE HAE H 0 1 N N N -51.026 -40.796 22.507 -3.211 1.076 -2.060 HAE SWY 55 SWY HAG HAG H 0 1 N N N -51.939 -38.099 19.291 -4.955 0.683 1.823 HAG SWY 56 SWY HAD HAD H 0 1 N N N -52.414 -39.430 24.034 -4.012 3.399 -2.184 HAD SWY 57 SWY HAH HAH H 0 1 N N N -53.318 -36.731 20.829 -5.747 3.010 1.701 HAH SWY 58 SWY HAA1 HAA1 H 0 0 N N N -53.640 -36.191 25.168 -6.991 4.521 0.961 HAA1 SWY 59 SWY HAA2 HAA2 H 0 0 N N N -52.625 -37.669 25.058 -5.470 5.084 1.696 HAA2 SWY 60 SWY HAA3 HAA3 H 0 0 N N N -52.146 -36.182 24.171 -6.394 6.163 0.622 HAA3 SWY 61 # # 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 SWY OAQ CAP DOUB N N 1 SWY CAP CAR SING N N 2 SWY CAP NAO SING N N 3 SWY CAR CBC SING Y N 4 SWY CAR CAS DOUB Y N 5 SWY CBC CAV DOUB Y N 6 SWY CBC CAZ SING Y N 7 SWY CAS CAT SING Y N 8 SWY CAT CAU DOUB Y N 9 SWY CAU CAV SING Y N 10 SWY CAV CAW SING Y N 11 SWY CAW CAX DOUB Y N 12 SWY CAX CAY SING Y N 13 SWY CAY CAZ DOUB Y N 14 SWY CAZ CBA SING N N 15 SWY CBA OBB DOUB N N 16 SWY CBA NAO SING N N 17 SWY NAO CAN SING N N 18 SWY CAN CAM SING N N 19 SWY CAM CAL SING N N 20 SWY SAK CAJ SING N N 21 SWY SAK CAL SING N N 22 SWY CAJ NBD DOUB Y N 23 SWY CAJ NAI SING Y N 24 SWY NBD NBE SING Y N 25 SWY NBE CBF DOUB Y N 26 SWY CBF CBG SING N N 27 SWY CBF NAI SING Y N 28 SWY CBG CBH DOUB Y N 29 SWY CBG CBL SING Y N 30 SWY CBH CBI SING Y N 31 SWY CBI NBJ DOUB Y N 32 SWY NBJ CBK SING Y N 33 SWY CBK CBL DOUB Y N 34 SWY NAI CAF SING N N 35 SWY CAF CAE SING Y N 36 SWY CAF CAG DOUB Y N 37 SWY CAE CAD DOUB Y N 38 SWY CAD CAC SING Y N 39 SWY CAC OAB SING N N 40 SWY CAC CAH DOUB Y N 41 SWY OAB CAA SING N N 42 SWY CAH CAG SING Y N 43 SWY CAS HAS SING N N 44 SWY CAT HAT SING N N 45 SWY CAU HAU SING N N 46 SWY CAW HAW SING N N 47 SWY CAX HAX SING N N 48 SWY CAY HAY SING N N 49 SWY CAN HAN1 SING N N 50 SWY CAN HAN2 SING N N 51 SWY CAM HAM1 SING N N 52 SWY CAM HAM2 SING N N 53 SWY CAL HAL1 SING N N 54 SWY CAL HAL2 SING N N 55 SWY CBH HBH SING N N 56 SWY CBL HBL SING N N 57 SWY CBI HBI SING N N 58 SWY CBK HBK SING N N 59 SWY CAE HAE SING N N 60 SWY CAG HAG SING N N 61 SWY CAD HAD SING N N 62 SWY CAH HAH SING N N 63 SWY CAA HAA1 SING N N 64 SWY CAA HAA2 SING N N 65 SWY CAA HAA3 SING N N 66 # # 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 SWY SMILES ACDLabs 12.01 "O=C2c1c6c(ccc1)cccc6C(=O)N2CCCSc5nnc(c3ccncc3)n5c4ccc(OC)cc4" SWY InChI InChI 1.03 "InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3" SWY InChIKey InChI 1.03 RNUXIZKXJOGYQP-UHFFFAOYSA-N SWY SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6" SWY SMILES CACTVS 3.385 "COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C3=O)c45)nnc2c6ccncc6" SWY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6" SWY SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6" # # 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 SWY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione" SWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SWY "Create component" 2013-03-21 EBI SWY "Initial release" 2013-06-19 RCSB SWY "Modify descriptor" 2014-09-05 RCSB SWY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SWY _pdbx_chem_comp_synonyms.name WIKI4 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##