data_36F # _chem_comp.id 36F _chem_comp.name "5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-20 _chem_comp.pdbx_modified_date 2012-04-20 _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 484.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36F _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 3V7S _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 36F CAA CAA C 0 1 N N N 50.990 24.115 23.686 9.290 3.905 -0.285 CAA 36F 1 36F OAB OAB O 0 1 N N N 49.304 13.675 25.538 -10.315 -2.102 1.461 OAB 36F 2 36F OAC OAC O 0 1 N N N 55.337 23.511 17.825 7.831 -3.079 0.382 OAC 36F 3 36F CAD CAD C 0 1 Y N N 51.677 25.600 21.794 10.512 1.982 0.752 CAD 36F 4 36F CAE CAE C 0 1 Y N N 52.377 25.896 20.616 10.621 0.645 1.084 CAE 36F 5 36F CAF CAF C 0 1 Y N N 52.649 23.366 21.774 8.388 1.572 -0.280 CAF 36F 6 36F CAG CAG C 0 1 Y N N 51.005 18.709 16.796 0.425 -1.100 0.116 CAG 36F 7 36F CAH CAH C 0 1 N N N 48.857 16.120 19.607 -4.378 -0.812 -0.823 CAH 36F 8 36F CAI CAI C 0 1 N N N 48.683 17.019 18.359 -2.967 -0.223 -0.759 CAI 36F 9 36F CAJ CAJ C 0 1 N N N 47.586 16.078 20.454 -5.406 0.319 -0.754 CAJ 36F 10 36F CAK CAK C 0 1 N N N 54.093 20.581 17.664 3.901 -0.600 -0.538 CAK 36F 11 36F CAL CAL C 0 1 N N N 53.718 20.703 19.147 5.254 -0.606 0.176 CAL 36F 12 36F CAM CAM C 0 1 N N N 49.560 16.645 17.141 -1.939 -1.354 -0.828 CAM 36F 13 36F CAN CAN C 0 1 N N N 47.861 16.607 21.857 -6.817 -0.270 -0.818 CAN 36F 14 36F CAO CAO C 0 1 N N N 52.884 20.298 16.744 2.789 -0.339 0.480 CAO 36F 15 36F CAP CAP C 0 1 N N N 54.676 21.622 19.904 6.366 -0.867 -0.843 CAP 36F 16 36F CAQ CAQ C 0 1 N N N 45.537 15.907 25.082 -9.552 2.234 0.842 CAQ 36F 17 36F NAR NAR N 0 1 Y N N 52.067 17.022 17.574 -0.037 0.164 -1.569 NAR 36F 18 36F NAS NAS N 0 1 Y N N 52.856 17.966 17.456 1.175 0.404 -1.209 NAS 36F 19 36F NAT NAT N 0 1 N N N 47.062 14.023 25.522 -10.705 0.078 1.074 NAT 36F 20 36F NAU NAU N 0 1 N N N 48.292 14.469 23.689 -9.289 -1.061 -0.247 NAU 36F 21 36F OAV OAV O 0 1 N N N 53.972 25.020 18.869 9.444 -1.571 0.919 OAV 36F 22 36F SAW SAW S 0 1 N N N 46.652 17.117 24.301 -7.797 1.688 0.893 SAW 36F 23 36F CAX CAX C 0 1 N N N 48.279 14.029 24.953 -10.116 -1.096 0.806 CAX 36F 24 36F CAY CAY C 0 1 Y N N 51.807 24.342 22.388 9.399 2.444 0.072 CAY 36F 25 36F CAZ CAZ C 0 1 Y N N 50.866 17.444 17.167 -0.549 -0.774 -0.765 CAZ 36F 26 36F CBA CBA C 0 1 N N N 54.573 23.807 18.745 8.273 -1.946 0.381 CBA 36F 27 36F CBB CBB C 0 1 Y N N 53.206 24.944 20.002 9.612 -0.238 0.734 CBB 36F 28 36F CBC CBC C 0 1 Y N N 53.349 23.664 20.568 8.490 0.229 0.049 CBC 36F 29 36F CBD CBD C 0 1 N N S 46.711 16.204 22.756 -7.845 0.861 -0.749 CBD 36F 30 36F NBE NBE N 0 1 Y N N 52.281 18.972 17.010 1.493 -0.333 -0.203 NBE 36F 31 36F NBF NBF N 0 1 N N N 54.202 23.008 19.751 7.662 -0.873 -0.160 NBF 36F 32 36F CBG CBG C 0 1 N N R 46.063 14.537 24.576 -10.246 1.077 0.096 CBG 36F 33 36F CBH CBH C 0 1 N N S 46.901 14.764 23.287 -9.279 0.300 -0.805 CBH 36F 34 36F HAA HAA H 0 1 N N N 49.997 23.717 23.430 9.734 4.073 -1.266 HAA 36F 35 36F HAAA HAAA H 0 0 N N N 51.518 23.396 24.330 8.240 4.196 -0.307 HAAA 36F 36 36F HAAB HAAB H 0 0 N N N 50.876 25.070 24.219 9.817 4.501 0.460 HAAB 36F 37 36F HAD HAD H 0 1 N N N 51.037 26.345 22.243 11.297 2.670 1.029 HAD 36F 38 36F HAE HAE H 0 1 N N N 52.277 26.875 20.172 11.491 0.289 1.614 HAE 36F 39 36F HAF HAF H 0 1 N N N 52.757 22.392 22.228 7.520 1.935 -0.811 HAF 36F 40 36F HAG HAG H 0 1 N N N 50.247 19.373 16.407 0.362 -1.824 0.915 HAG 36F 41 36F HAH HAH H 0 1 N N N 49.101 15.099 19.280 -4.502 -1.359 -1.757 HAH 36F 42 36F HAHA HAHA H 0 0 N N N 49.681 16.516 20.219 -4.527 -1.490 0.018 HAHA 36F 43 36F HAI HAI H 0 1 N N N 47.629 16.966 18.047 -2.818 0.455 -1.600 HAI 36F 44 36F HAIA HAIA H 0 0 N N N 48.928 18.052 18.648 -2.844 0.324 0.175 HAIA 36F 45 36F HAJ HAJ H 0 1 N N N 46.813 16.699 19.978 -5.282 0.866 0.180 HAJ 36F 46 36F HAJA HAJA H 0 0 N N N 47.231 15.039 20.522 -5.257 0.997 -1.595 HAJA 36F 47 36F HAK HAK H 0 1 N N N 54.561 21.524 17.344 3.893 0.186 -1.294 HAK 36F 48 36F HAKA HAKA H 0 0 N N N 54.815 19.758 17.554 3.737 -1.566 -1.015 HAKA 36F 49 36F HAL HAL H 0 1 N N N 52.699 21.111 19.224 5.418 0.360 0.653 HAL 36F 50 36F HALA HALA H 0 0 N N N 53.748 19.703 19.605 5.263 -1.392 0.932 HALA 36F 51 36F HAM HAM H 0 1 N N N 49.791 15.570 17.175 -2.088 -2.032 0.013 HAM 36F 52 36F HAMA HAMA H 0 0 N N N 49.012 16.873 16.215 -2.062 -1.901 -1.762 HAMA 36F 53 36F HAN HAN H 0 1 N N N 48.799 16.177 22.239 -6.940 -0.817 -1.752 HAN 36F 54 36F HANA HANA H 0 0 N N N 47.945 17.703 21.830 -6.966 -0.947 0.023 HANA 36F 55 36F HAO HAO H 0 1 N N N 52.122 21.074 16.910 2.797 -1.124 1.236 HAO 36F 56 36F HAOA HAOA H 0 0 N N N 53.219 20.332 15.697 2.953 0.627 0.958 HAOA 36F 57 36F HAP HAP H 0 1 N N N 54.690 21.349 20.969 6.202 -1.833 -1.320 HAP 36F 58 36F HAPA HAPA H 0 0 N N N 55.690 21.527 19.488 6.358 -0.082 -1.599 HAPA 36F 59 36F HAQ HAQ H 0 1 N N N 45.598 15.969 26.179 -9.953 2.341 1.849 HAQ 36F 60 36F HAQA HAQA H 0 0 N N N 44.497 16.070 24.763 -9.650 3.167 0.285 HAQA 36F 61 36F HNAT HNAT H 0 0 N N N 46.865 13.714 26.453 -11.332 0.242 1.795 HNAT 36F 62 36F HNAU HNAU H 0 0 N N N 49.104 14.579 23.115 -8.778 -1.813 -0.587 HNAU 36F 63 36F HBD HBD H 0 1 N N N 45.740 16.319 22.252 -7.678 1.582 -1.550 HBD 36F 64 36F HBG HBG H 0 1 N N N 45.239 13.829 24.401 -11.090 1.454 -0.482 HBG 36F 65 36F HBH HBH H 0 1 N N N 46.573 14.051 22.517 -9.641 0.289 -1.833 HBH 36F 66 # 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 36F CAA CAY SING N N 1 36F OAB CAX DOUB N N 2 36F OAC CBA DOUB N N 3 36F CAD CAE DOUB Y N 4 36F CAD CAY SING Y N 5 36F CAE CBB SING Y N 6 36F CAF CAY DOUB Y N 7 36F CAF CBC SING Y N 8 36F CAG CAZ DOUB Y N 9 36F CAG NBE SING Y N 10 36F CAH CAI SING N N 11 36F CAH CAJ SING N N 12 36F CAI CAM SING N N 13 36F CAJ CAN SING N N 14 36F CAK CAL SING N N 15 36F CAK CAO SING N N 16 36F CAL CAP SING N N 17 36F CAM CAZ SING N N 18 36F CAN CBD SING N N 19 36F CAO NBE SING N N 20 36F CAP NBF SING N N 21 36F CAQ SAW SING N N 22 36F CAQ CBG SING N N 23 36F NAR NAS DOUB Y N 24 36F NAR CAZ SING Y N 25 36F NAS NBE SING Y N 26 36F NAT CAX SING N N 27 36F NAT CBG SING N N 28 36F NAU CAX SING N N 29 36F NAU CBH SING N N 30 36F OAV CBA SING N N 31 36F OAV CBB SING N N 32 36F SAW CBD SING N N 33 36F CBA NBF SING N N 34 36F CBB CBC DOUB Y N 35 36F CBC NBF SING N N 36 36F CBD CBH SING N N 37 36F CBG CBH SING N N 38 36F CAA HAA SING N N 39 36F CAA HAAA SING N N 40 36F CAA HAAB SING N N 41 36F CAD HAD SING N N 42 36F CAE HAE SING N N 43 36F CAF HAF SING N N 44 36F CAG HAG SING N N 45 36F CAH HAH SING N N 46 36F CAH HAHA SING N N 47 36F CAI HAI SING N N 48 36F CAI HAIA SING N N 49 36F CAJ HAJ SING N N 50 36F CAJ HAJA SING N N 51 36F CAK HAK SING N N 52 36F CAK HAKA SING N N 53 36F CAL HAL SING N N 54 36F CAL HALA SING N N 55 36F CAM HAM SING N N 56 36F CAM HAMA SING N N 57 36F CAN HAN SING N N 58 36F CAN HANA SING N N 59 36F CAO HAO SING N N 60 36F CAO HAOA SING N N 61 36F CAP HAP SING N N 62 36F CAP HAPA SING N N 63 36F CAQ HAQ SING N N 64 36F CAQ HAQA SING N N 65 36F NAT HNAT SING N N 66 36F NAU HNAU SING N N 67 36F CBD HBD SING N N 68 36F CBG HBG SING N N 69 36F CBH HBH SING N N 70 # 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 36F SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCN4c5cc(ccc5OC4=O)C" 36F InChI InChI 1.03 "InChI=1S/C24H32N6O3S/c1-16-9-10-20-19(13-16)30(24(32)33-20)12-6-5-11-29-14-17(27-28-29)7-3-2-4-8-21-22-18(15-34-21)25-23(31)26-22/h9-10,13-14,18,21-22H,2-8,11-12,15H2,1H3,(H2,25,26,31)/t18-,21-,22-/m0/s1" 36F InChIKey InChI 1.03 LIWDYWLHGFRYPL-NYVOZVTQSA-N 36F SMILES_CANONICAL CACTVS 3.370 "Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)c2c1" 36F SMILES CACTVS 3.370 "Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)c2c1" 36F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5" 36F SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc(nn3)CCCCCC4C5C(CS4)NC(=O)N5" # 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 36F "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one" 36F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-1,2,3-triazol-1-yl]butyl]-5-methyl-1,3-benzoxazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36F "Create component" 2012-01-20 PDBJ #