data_UDR # _chem_comp.id UDR _chem_comp.name ;(E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methox y-3-methylbenzenecarbothioate ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-25 _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 507.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UDR _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 3IRX _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 UDR CAA CAA C 0 1 N N N -52.087 -31.937 -35.102 0.223 5.456 -2.030 CAA UDR 1 UDR CAB CAB C 0 1 N N N -54.546 -28.606 -37.935 0.990 4.818 3.426 CAB UDR 2 UDR CAC CAC C 0 1 N N N -48.780 -32.614 -35.555 0.798 2.712 -3.983 CAC UDR 3 UDR CAD CAD C 0 1 N N N -52.804 -24.414 -36.757 7.458 -2.936 2.285 CAD UDR 4 UDR CAE CAE C 0 1 N N N -46.033 -31.527 -43.583 -3.764 -0.141 3.157 CAE UDR 5 UDR CAF CAF C 0 1 N N N -50.941 -34.396 -41.199 -5.543 -3.034 -1.995 CAF UDR 6 UDR OAG OAG O 0 1 N N N -52.561 -28.998 -35.279 1.209 4.896 0.654 OAG UDR 7 UDR OAH OAH O 0 1 N N N -49.650 -35.532 -43.517 -7.417 -2.695 0.222 OAH UDR 8 UDR CAI CAI C 0 1 N N N -47.868 -28.560 -39.778 0.185 -1.789 -0.923 CAI UDR 9 UDR CAJ CAJ C 0 1 Y N N -48.664 -31.190 -37.644 0.112 1.025 -2.272 CAJ UDR 10 UDR CAK CAK C 0 1 Y N N -47.278 -30.675 -41.545 -2.219 -0.469 1.220 CAK UDR 11 UDR CAL CAL C 0 1 Y N N -50.232 -29.404 -38.044 0.097 1.535 0.087 CAL UDR 12 UDR CAM CAM C 0 1 Y N N -49.195 -31.842 -40.670 -2.927 -1.609 -0.787 CAM UDR 13 UDR CAN CAN C 0 1 N N N -47.902 -27.487 -38.888 1.551 -1.580 -1.525 CAN UDR 14 UDR CAO CAO C 0 1 N N N -47.844 -26.144 -39.614 2.605 -2.256 -0.645 CAO UDR 15 UDR CAP CAP C 0 1 N N N -49.228 -25.743 -40.119 3.991 -2.043 -1.256 CAP UDR 16 UDR NAQ NAQ N 0 1 Y N N -50.613 -23.515 -37.677 6.339 -4.164 0.405 NAQ UDR 17 UDR NAR NAR N 0 1 Y N N -49.729 -23.849 -38.478 5.453 -3.936 -0.500 NAR UDR 18 UDR OAS OAS O 0 1 N N N -51.029 -31.010 -34.868 1.219 4.456 -1.806 OAS UDR 19 UDR OAT OAT O 0 1 Y N N -51.181 -25.487 -38.479 5.687 -2.146 0.638 OAT UDR 20 UDR OAU OAU O 0 1 N N N -48.149 -33.771 -43.449 -5.744 -1.629 1.331 OAU UDR 21 UDR SAV SAV S 0 1 N N N -52.951 -27.900 -37.578 0.525 3.290 2.573 SAV UDR 22 UDR CAW CAW C 0 1 N N N -52.130 -28.933 -36.425 0.808 3.775 0.903 CAW UDR 23 UDR CAX CAX C 0 1 N N N -48.451 -29.813 -39.612 -0.597 -0.736 -0.655 CAX UDR 24 UDR CAY CAY C 0 1 Y N N -49.306 -31.488 -36.446 0.556 2.299 -2.553 CAY UDR 25 UDR CAZ CAZ C 0 1 Y N N -51.535 -24.480 -37.639 6.510 -3.090 1.123 CAZ UDR 26 UDR CBA CBA C 0 1 Y N N -47.152 -31.643 -42.544 -3.469 -0.654 1.770 CBA UDR 27 UDR CBB CBB C 0 1 Y N N -49.115 -30.140 -38.443 -0.120 0.636 -0.951 CBB UDR 28 UDR CBC CBC C 0 1 Y N N -48.296 -30.785 -40.612 -1.941 -0.942 -0.063 CBC UDR 29 UDR CBD CBD C 0 1 Y N N -50.013 -25.043 -39.011 5.029 -2.709 -0.390 CBD UDR 30 UDR CBE CBE C 0 1 Y N N -50.875 -29.707 -36.851 0.557 2.821 -0.195 CBE UDR 31 UDR CBF CBF C 0 1 Y N N -50.407 -30.745 -36.048 0.782 3.203 -1.525 CBF UDR 32 UDR CBG CBG C 0 1 N N N -49.222 -34.491 -43.008 -6.277 -2.276 0.282 CBG UDR 33 UDR CBH CBH C 0 1 Y N N -49.064 -32.801 -41.664 -4.183 -1.787 -0.233 CBH UDR 34 UDR CBI CBI C 0 1 Y N N -48.037 -32.696 -42.600 -4.456 -1.311 1.051 CBI UDR 35 UDR NBJ NBJ N 0 1 N N N -49.757 -33.903 -41.944 -5.353 -2.392 -0.692 NBJ UDR 36 UDR HAA HAA H 0 1 N N N -52.598 -32.159 -34.153 0.707 6.409 -2.244 HAA UDR 37 UDR HAAA HAAA H 0 0 N N N -52.806 -31.501 -35.812 -0.400 5.166 -2.876 HAAA UDR 38 UDR HAAB HAAB H 0 0 N N N -51.674 -32.866 -35.522 -0.397 5.556 -1.139 HAAB UDR 39 UDR HAB HAB H 0 1 N N N -55.076 -27.969 -38.659 0.350 5.632 3.087 HAB UDR 40 UDR HABA HABA H 0 0 N N N -54.415 -29.612 -38.360 0.869 4.685 4.501 HABA UDR 41 UDR HABB HABB H 0 0 N N N -55.133 -28.673 -37.007 2.030 5.056 3.204 HABB UDR 42 UDR HAC HAC H 0 1 N N N -48.035 -32.210 -34.854 -0.117 3.134 -4.398 HAC UDR 43 UDR HACA HACA H 0 0 N N N -49.615 -33.054 -34.990 1.591 3.458 -4.016 HACA UDR 44 UDR HACB HACB H 0 0 N N N -48.312 -33.388 -36.181 1.094 1.841 -4.567 HACB UDR 45 UDR HAD HAD H 0 1 N N N -52.810 -23.470 -36.192 8.424 -2.586 1.921 HAD UDR 46 UDR HADA HADA H 0 0 N N N -53.698 -24.463 -37.396 7.051 -2.212 2.991 HADA UDR 47 UDR HADB HADB H 0 0 N N N -52.807 -25.261 -36.056 7.583 -3.898 2.782 HADB UDR 48 UDR HAE HAE H 0 1 N N N -45.138 -32.054 -43.220 -4.142 0.879 3.094 HAE UDR 49 UDR HAEA HAEA H 0 0 N N N -46.364 -31.977 -44.530 -4.513 -0.777 3.628 HAEA UDR 50 UDR HAEB HAEB H 0 0 N N N -45.792 -30.466 -43.746 -2.850 -0.153 3.750 HAEB UDR 51 UDR HAF HAF H 0 1 N N N -51.161 -33.713 -40.365 -6.562 -3.414 -2.067 HAF UDR 52 UDR HAFA HAFA H 0 0 N N N -51.807 -34.440 -41.875 -5.370 -2.306 -2.787 HAFA UDR 53 UDR HAFB HAFB H 0 0 N N N -50.733 -35.401 -40.804 -4.839 -3.859 -2.099 HAFB UDR 54 UDR HAI HAI H 0 1 N N N -47.329 -28.401 -40.700 -0.163 -2.789 -0.708 HAI UDR 55 UDR HAJ HAJ H 0 1 N N N -47.812 -31.775 -37.957 -0.061 0.326 -3.077 HAJ UDR 56 UDR HAK HAK H 0 1 N N N -46.587 -29.847 -41.500 -1.454 0.047 1.781 HAK UDR 57 UDR HAL HAL H 0 1 N N N -50.597 -28.598 -38.664 -0.078 1.234 1.110 HAL UDR 58 UDR HAM HAM H 0 1 N N N -49.992 -31.917 -39.945 -2.716 -1.976 -1.781 HAM UDR 59 UDR HAN HAN H 0 1 N N N -48.838 -27.536 -38.312 1.578 -2.015 -2.524 HAN UDR 60 UDR HANA HANA H 0 0 N N N -47.036 -27.561 -38.214 1.760 -0.512 -1.587 HANA UDR 61 UDR HAO HAO H 0 1 N N N -47.479 -25.375 -38.918 2.577 -1.821 0.354 HAO UDR 62 UDR HAOA HAOA H 0 0 N N N -47.159 -26.228 -40.471 2.395 -3.323 -0.583 HAOA UDR 63 UDR HAP HAP H 0 1 N N N -49.117 -25.058 -40.972 4.018 -2.478 -2.255 HAP UDR 64 UDR HAPA HAPA H 0 0 N N N -49.773 -26.645 -40.435 4.201 -0.975 -1.319 HAPA UDR 65 # # 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 UDR CAA OAS SING N N 1 UDR CAA HAA SING N N 2 UDR CAA HAAA SING N N 3 UDR CAA HAAB SING N N 4 UDR CAB SAV SING N N 5 UDR CAB HAB SING N N 6 UDR CAB HABA SING N N 7 UDR CAB HABB SING N N 8 UDR CAY CAC SING N N 9 UDR CAC HAC SING N N 10 UDR CAC HACA SING N N 11 UDR CAC HACB SING N N 12 UDR CAZ CAD SING N N 13 UDR CAD HAD SING N N 14 UDR CAD HADA SING N N 15 UDR CAD HADB SING N N 16 UDR CAE CBA SING N N 17 UDR CAE HAE SING N N 18 UDR CAE HAEA SING N N 19 UDR CAE HAEB SING N N 20 UDR NBJ CAF SING N N 21 UDR CAF HAF SING N N 22 UDR CAF HAFA SING N E 23 UDR CAF HAFB SING N N 24 UDR CAW OAG DOUB N N 25 UDR OAH CBG DOUB N N 26 UDR CAI CAX DOUB N N 27 UDR CAI CAN SING N N 28 UDR CAI HAI SING N N 29 UDR CBB CAJ DOUB Y N 30 UDR CAJ CAY SING Y N 31 UDR CAJ HAJ SING N N 32 UDR CBA CAK DOUB Y N 33 UDR CAK CBC SING Y N 34 UDR CAK HAK SING N N 35 UDR CBB CAL SING Y N 36 UDR CAL CBE DOUB Y N 37 UDR CAL HAL SING N N 38 UDR CBH CAM SING Y N 39 UDR CAM CBC DOUB Y N 40 UDR CAM HAM SING N N 41 UDR CAO CAN SING N N 42 UDR CAN HAN SING N N 43 UDR CAN HANA SING N N 44 UDR CAP CAO SING N N 45 UDR CAO HAO SING N N 46 UDR CAO HAOA SING N N 47 UDR CAP CBD SING N N 48 UDR CAP HAP SING N N 49 UDR CAP HAPA SING N N 50 UDR NAR NAQ SING Y N 51 UDR NAQ CAZ DOUB Y N 52 UDR CBD NAR DOUB Y N 53 UDR CBF OAS SING N N 54 UDR CBD OAT SING Y N 55 UDR OAT CAZ SING Y N 56 UDR OAU CBG SING N N 57 UDR OAU CBI SING N N 58 UDR SAV CAW SING N N 59 UDR CBE CAW SING N N 60 UDR CBC CAX SING N N 61 UDR CAX CBB SING N N 62 UDR CAY CBF DOUB Y N 63 UDR CBI CBA SING Y N 64 UDR CBE CBF SING Y N 65 UDR CBG NBJ SING N N 66 UDR CBI CBH DOUB Y N 67 UDR NBJ CBH SING N N 68 # # 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 UDR SMILES ACDLabs 11.02 "O=C(SC)c1c(OC)c(cc(c1)C(\c3cc2c(OC(=O)N2C)c(c3)C)=C/CCCc4nnc(o4)C)C" UDR SMILES_CANONICAL CACTVS 3.352 "COc1c(C)cc(cc1C(=O)SC)\C(=C/CCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3" UDR SMILES CACTVS 3.352 "COc1c(C)cc(cc1C(=O)SC)C(=CCCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3" UDR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc2c1OC(=O)N2C)/C(=C/CCCc3nnc(o3)C)/c4cc(c(c(c4)C(=O)SC)OC)C" UDR SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc2c1OC(=O)N2C)C(=CCCCc3nnc(o3)C)c4cc(c(c(c4)C(=O)SC)OC)C" UDR InChI InChI 1.03 "InChI=1S/C27H29N3O5S/c1-15-11-18(13-21(24(15)33-5)26(31)36-6)20(9-7-8-10-23-29-28-17(3)34-23)19-12-16(2)25-22(14-19)30(4)27(32)35-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+" UDR InChIKey InChI 1.03 OIXOQSQILWVOGS-AWQFTUOYSA-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 UDR "SYSTEMATIC NAME" ACDLabs 11.02 "S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate" UDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "S-methyl 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methyl-benzenecarbothioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UDR "Create component" 2009-08-25 RCSB UDR "Modify aromatic_flag" 2011-06-04 RCSB UDR "Modify descriptor" 2011-06-04 RCSB UDR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UDR _pdbx_chem_comp_synonyms.name "S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##