data_04A # _chem_comp.id 04A _chem_comp.name "N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N6 O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BPTES _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-22 _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 524.681 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 04A _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 3UO9 _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 04A OAA OAA O 0 1 N N N 6.985 -5.758 45.940 7.491 0.579 0.447 OAA 04A 1 04A OAB OAB O 0 1 N N N -4.961 -6.209 44.769 -7.493 0.583 -0.444 OAB 04A 2 04A CAC CAC C 0 1 Y N N 9.022 -1.396 46.376 11.018 3.240 1.830 CAC 04A 3 04A CAD CAD C 0 1 Y N N -9.795 -5.431 44.114 -11.010 3.245 -1.829 CAD 04A 4 04A CAE CAE C 0 1 Y N N 7.773 -1.559 46.987 9.898 3.925 1.394 CAE 04A 5 04A CAF CAF C 0 1 Y N N 9.932 -2.456 46.325 11.366 2.039 1.241 CAF 04A 6 04A CAG CAG C 0 1 Y N N -9.217 -4.169 43.882 -11.366 2.048 -1.236 CAG 04A 7 04A CAH CAH C 0 1 Y N N -9.009 -6.565 43.902 -9.881 3.919 -1.403 CAH 04A 8 04A CAI CAI C 0 1 Y N N 7.421 -2.784 47.552 9.125 3.405 0.373 CAI 04A 9 04A CAJ CAJ C 0 1 Y N N 9.577 -3.685 46.881 10.595 1.523 0.216 CAJ 04A 10 04A CAK CAK C 0 1 Y N N -7.882 -4.030 43.441 -10.596 1.529 -0.212 CAK 04A 11 04A CAL CAL C 0 1 Y N N -7.676 -6.425 43.455 -9.111 3.399 -0.379 CAL 04A 12 04A CAM CAM C 0 1 N N N 2.105 -10.060 44.983 1.409 -2.329 -0.159 CAM 04A 13 04A CAN CAN C 0 1 N N N 0.124 -9.266 46.572 -1.412 -2.329 0.157 CAN 04A 14 04A CAO CAO C 0 1 N N N 3.588 -9.885 44.921 2.698 -3.140 -0.304 CAO 04A 15 04A CAP CAP C 0 1 N N N -1.016 -10.053 45.941 -2.702 -3.140 0.301 CAP 04A 16 04A CAQ CAQ C 0 1 N N N 7.994 -5.038 48.023 8.630 1.638 -1.329 CAQ 04A 17 04A CAR CAR C 0 1 N N N -5.709 -5.029 42.784 -8.631 1.639 1.334 CAR 04A 18 04A NAS NAS N 0 1 Y N N 3.832 -9.090 47.404 4.581 -1.728 0.539 NAS 04A 19 04A NAT NAT N 0 1 Y N N -1.498 -9.276 43.543 -4.584 -1.725 -0.540 NAT 04A 20 04A NAU NAU N 0 1 Y N N 4.480 -8.198 48.170 5.527 -0.953 0.223 NAU 04A 21 04A NAV NAV N 0 1 Y N N -2.212 -8.367 42.764 -5.529 -0.951 -0.222 NAV 04A 22 04A NAW NAW N 0 1 N N N 6.136 -6.529 47.942 6.688 0.125 -1.571 NAW 04A 23 04A NAX NAX N 0 1 N N N -3.769 -6.582 42.876 -6.690 0.124 1.573 NAX 04A 24 04A SAY SAY S 0 1 N N N 1.218 -8.516 45.331 -0.002 -3.458 -0.002 SAY 04A 25 04A SAZ SAZ S 0 1 Y N N 5.232 -7.869 45.733 4.521 -1.553 -1.940 SAZ 04A 26 04A SBA SBA S 0 1 Y N N -2.766 -7.921 45.238 -4.524 -1.555 1.939 SBA 04A 27 04A CBB CBB C 0 1 N N N 7.002 -5.839 47.176 7.563 0.743 -0.753 CBB 04A 28 04A CBC CBC C 0 1 N N N -4.769 -5.998 43.570 -7.564 0.745 0.757 CBC 04A 29 04A CBD CBD C 0 1 Y N N 8.323 -3.833 47.477 9.470 2.201 -0.212 CBD 04A 30 04A CBE CBE C 0 1 Y N N -7.076 -5.166 43.216 -9.470 2.205 0.218 CBE 04A 31 04A CBF CBF C 0 1 Y N N 4.137 -9.027 46.064 3.870 -2.202 -0.434 CBF 04A 32 04A CBG CBG C 0 1 Y N N -1.697 -9.167 44.881 -3.874 -2.202 0.433 CBG 04A 33 04A CBH CBH C 0 1 Y N N 5.304 -7.425 47.431 5.703 -0.701 -1.039 CBH 04A 34 04A CBI CBI C 0 1 Y N N -2.982 -7.514 43.466 -5.706 -0.701 1.040 CBI 04A 35 04A HAC HAC H 0 1 N N N 9.285 -0.443 45.940 11.622 3.646 2.627 HAC 04A 36 04A HAD HAD H 0 1 N N N -10.819 -5.520 44.447 -11.613 3.652 -2.628 HAD 04A 37 04A HAE HAE H 0 1 N N N 7.079 -0.732 47.021 9.628 4.865 1.851 HAE 04A 38 04A HAF HAF H 0 1 N N N 10.898 -2.325 45.861 12.241 1.505 1.581 HAF 04A 39 04A HAG HAG H 0 1 N N N -9.811 -3.282 44.046 -12.246 1.520 -1.571 HAG 04A 40 04A HAH HAH H 0 1 N N N -9.419 -7.548 44.079 -9.600 4.852 -1.870 HAH 04A 41 04A HAI HAI H 0 1 N N N 6.465 -2.913 48.038 8.250 3.940 0.033 HAI 04A 42 04A HAJ HAJ H 0 1 N N N 10.267 -4.516 46.851 10.868 0.584 -0.244 HAJ 04A 43 04A HAK HAK H 0 1 N N N -7.474 -3.044 43.274 -10.874 0.594 0.252 HAK 04A 44 04A HAL HAL H 0 1 N N N -7.090 -7.317 43.289 -8.229 3.926 -0.046 HAL 04A 45 04A HAM HAM H 0 1 N N N 1.758 -10.452 44.015 1.473 -1.701 0.730 HAM 04A 46 04A HAMA HAMA H 0 0 N N N 1.871 -10.784 45.777 1.275 -1.700 -1.039 HAMA 04A 47 04A HAN HAN H 0 1 N N N 0.717 -9.946 47.201 -1.476 -1.699 -0.731 HAN 04A 48 04A HANA HANA H 0 0 N N N -0.302 -8.467 47.197 -1.278 -1.701 1.038 HANA 04A 49 04A HAO HAO H 0 1 N N N 4.060 -10.877 44.969 2.832 -3.769 0.576 HAO 04A 50 04A HAOA HAOA H 0 0 N N N 3.845 -9.403 43.966 2.634 -3.768 -1.193 HAOA 04A 51 04A HAP HAP H 0 1 N N N -0.620 -10.962 45.465 -2.836 -3.767 -0.581 HAP 04A 52 04A HAPA HAPA H 0 0 N N N -1.746 -10.333 46.715 -2.638 -3.769 1.188 HAPA 04A 53 04A HAQ HAQ H 0 1 N N N 7.545 -4.862 49.012 9.262 1.061 -2.004 HAQ 04A 54 04A HAQA HAQA H 0 0 N N N 8.913 -5.631 48.138 8.161 2.454 -1.879 HAQA 04A 55 04A HAR HAR H 0 1 N N N -5.647 -5.261 41.711 -9.264 1.061 2.007 HAR 04A 56 04A HARA HARA H 0 0 N N N -5.381 -3.993 42.955 -8.162 2.454 1.886 HARA 04A 57 04A HNAW HNAW H 0 0 N N N 6.120 -6.360 48.927 6.744 0.257 -2.530 HNAW 04A 58 04A HNAX HNAX H 0 0 N N N -3.608 -6.326 41.923 -6.747 0.253 2.533 HNAX 04A 59 # # 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 04A OAA CBB DOUB N N 1 04A CBC OAB DOUB N N 2 04A CAF CAC DOUB Y N 3 04A CAC CAE SING Y N 4 04A CAC HAC SING N N 5 04A CAG CAD DOUB Y N 6 04A CAH CAD SING Y N 7 04A CAD HAD SING N N 8 04A CAE CAI DOUB Y N 9 04A CAE HAE SING N N 10 04A CAF CAJ SING Y N 11 04A CAF HAF SING N N 12 04A CAK CAG SING Y N 13 04A CAG HAG SING N N 14 04A CAL CAH DOUB Y N 15 04A CAH HAH SING N N 16 04A CBD CAI SING Y N 17 04A CAI HAI SING N N 18 04A CAJ CBD DOUB Y N 19 04A CAJ HAJ SING N N 20 04A CBE CAK DOUB Y N 21 04A CAK HAK SING N N 22 04A CBE CAL SING Y N 23 04A CAL HAL SING N N 24 04A CAO CAM SING N N 25 04A CAM SAY SING N N 26 04A CAM HAM SING N N 27 04A CAM HAMA SING N N 28 04A SAY CAN SING N N 29 04A CAP CAN SING N N 30 04A CAN HAN SING N N 31 04A CAN HANA SING N N 32 04A CAO CBF SING N N 33 04A CAO HAO SING N N 34 04A CAO HAOA SING N N 35 04A CBG CAP SING N N 36 04A CAP HAP SING N N 37 04A CAP HAPA SING N N 38 04A CBB CAQ SING N N 39 04A CBD CAQ SING N N 40 04A CAQ HAQ SING N N 41 04A CAQ HAQA SING N N 42 04A CAR CBE SING N N 43 04A CAR CBC SING N N 44 04A CAR HAR SING N N 45 04A CAR HARA SING N N 46 04A CBF NAS DOUB Y N 47 04A NAS NAU SING Y N 48 04A NAV NAT SING Y N 49 04A NAT CBG DOUB Y N 50 04A CBH NAU DOUB Y N 51 04A NAV CBI DOUB Y N 52 04A CBB NAW SING N N 53 04A CBH NAW SING N N 54 04A NAW HNAW SING N N 55 04A NAX CBI SING N N 56 04A NAX CBC SING N N 57 04A NAX HNAX SING N N 58 04A SAZ CBF SING Y N 59 04A SAZ CBH SING Y N 60 04A CBI SBA SING Y N 61 04A CBG SBA SING Y N 62 # # 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 04A SMILES ACDLabs 12.01 "O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4" 04A InChI InChI 1.03 "InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)" 04A InChIKey InChI 1.03 MDJIPXYRSZHCFS-UHFFFAOYSA-N 04A SMILES_CANONICAL CACTVS 3.370 "O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2" 04A SMILES CACTVS 3.370 "O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2" 04A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4" 04A SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4" # # 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 04A "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)" 04A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-phenyl-N-[5-[2-[2-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 04A "Create component" 2011-11-22 RCSB 04A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 04A _pdbx_chem_comp_synonyms.name BPTES _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##