data_1KY # _chem_comp.id 1KY _chem_comp.name "6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N3 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-13 _chem_comp.pdbx_modified_date 2013-08-23 _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 533.617 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1KY _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 4JFL _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 1KY C C C 0 1 N N N 11.291 -14.279 -17.528 -0.893 1.779 1.073 C 1KY 1 1KY N N N 0 1 N N N 9.130 -13.832 -18.061 0.963 0.729 -0.041 N 1KY 2 1KY O O O 0 1 N N N 12.415 -13.847 -17.291 -1.727 1.778 1.953 O 1KY 3 1KY CA CA C 0 1 N N S 10.172 -13.593 -17.054 0.406 1.038 1.294 CA 1KY 4 1KY CB CB C 0 1 N N N 9.781 -14.085 -15.684 1.383 2.031 1.955 CB 1KY 5 1KY CAA CAA C 0 1 N N N 18.991 -13.240 -17.835 -8.575 -1.890 -2.165 CAA 1KY 6 1KY CAB CAB C 0 1 N N N 16.925 -10.400 -20.967 -5.704 -2.549 2.606 CAB 1KY 7 1KY OAD OAD O 0 1 N N N 4.221 -14.107 -24.698 9.212 -1.035 -0.123 OAD 1KY 8 1KY OAE OAE O 0 1 N N N 8.245 -11.369 -17.621 0.693 -1.691 0.357 OAE 1KY 9 1KY OAF OAF O 0 1 N N N 6.600 -13.254 -17.277 1.369 -0.847 -1.897 OAF 1KY 10 1KY CAG CAG C 0 1 Y N N 15.392 -14.656 -19.274 -5.528 0.644 -1.171 CAG 1KY 11 1KY CAH CAH C 0 1 Y N N 16.665 -14.228 -18.895 -6.555 -0.226 -1.486 CAH 1KY 12 1KY CAI CAI C 0 1 Y N N 7.951 -11.986 -20.803 3.467 -1.458 1.216 CAI 1KY 13 1KY CAJ CAJ C 0 1 Y N N 7.496 -12.056 -22.114 4.787 -1.609 1.569 CAJ 1KY 14 1KY CAK CAK C 0 1 Y N N 14.844 -12.416 -19.901 -5.135 -0.553 0.875 CAK 1KY 15 1KY CAL CAL C 0 1 Y N N 6.239 -13.487 -20.233 4.111 -0.651 -0.938 CAL 1KY 16 1KY CAM CAM C 0 1 N N N 9.674 -15.551 -15.742 1.422 3.296 1.090 CAM 1KY 17 1KY CAN CAN C 0 1 N N N 12.924 -15.526 -20.205 -3.533 2.382 -0.623 CAN 1KY 18 1KY CAO CAO C 0 1 N N N 8.490 -15.806 -16.662 1.946 2.955 -0.305 CAO 1KY 19 1KY CAQ CAQ C 0 1 N N N 12.465 -15.990 -18.801 -2.373 3.238 -0.109 CAQ 1KY 20 1KY CAR CAR C 0 1 N N N 9.919 -16.013 -18.702 -0.318 2.410 -1.253 CAR 1KY 21 1KY NAS NAS N 0 1 N N N 5.914 -12.974 -23.681 7.180 -1.377 0.864 NAS 1KY 22 1KY OAT OAT O 0 1 N N N 18.238 -12.369 -18.678 -7.891 -2.114 -0.931 OAT 1KY 23 1KY OAU OAU O 0 1 N N N 16.508 -10.690 -19.628 -6.485 -2.434 1.415 OAU 1KY 24 1KY OAV OAV O 0 1 N N N 13.202 -14.134 -20.159 -3.806 1.339 0.315 OAV 1KY 25 1KY SAW SAW S 0 1 N N N 4.594 -14.360 -22.234 6.948 -0.499 -1.462 SAW 1KY 26 1KY CAY CAY C 0 1 Y N N 14.467 -13.752 -19.782 -4.817 0.482 0.008 CAY 1KY 27 1KY CAZ CAZ C 0 1 Y N N 7.300 -12.714 -19.825 3.118 -0.982 -0.037 CAZ 1KY 28 1KY CBA CBA C 0 1 Y N N 17.021 -12.888 -19.019 -6.880 -1.258 -0.620 CBA 1KY 29 1KY CBB CBB C 0 1 Y N N 16.107 -11.988 -19.526 -6.171 -1.419 0.566 CBB 1KY 30 1KY CBC CBC C 0 1 N N N 4.872 -13.808 -23.698 7.995 -1.015 -0.131 CBC 1KY 31 1KY CBD CBD C 0 1 Y N N 6.455 -12.815 -22.454 5.813 -1.285 0.668 CBD 1KY 32 1KY CBE CBE C 0 1 Y N N 5.833 -13.530 -21.503 5.441 -0.807 -0.589 CBE 1KY 33 1KY CBF CBF C 0 1 N N R 8.770 -15.249 -18.058 1.081 1.879 -0.957 CBF 1KY 34 1KY NBH NBH N 0 1 N N N 11.194 -15.361 -18.337 -1.152 2.429 -0.062 NBH 1KY 35 1KY SBJ SBJ S 0 1 N N N 7.784 -12.737 -18.089 1.422 -0.801 -0.477 SBJ 1KY 36 1KY HA HA H 0 1 N N N 10.381 -12.515 -16.996 0.263 0.138 1.892 HA 1KY 37 1KY HB HB H 0 1 N N N 10.548 -13.795 -14.950 1.035 2.280 2.957 HB 1KY 38 1KY HBA HBA H 0 1 N N N 8.813 -13.651 -15.394 2.378 1.589 2.009 HBA 1KY 39 1KY HAA HAA H 0 1 N N N 19.957 -12.773 -17.594 -9.024 -0.897 -2.157 HAA 1KY 40 1KY HAAA HAAA H 0 0 N N N 18.431 -13.426 -16.906 -7.867 -1.961 -2.991 HAAA 1KY 41 1KY HAAB HAAB H 0 0 N N N 19.165 -14.194 -18.355 -9.355 -2.640 -2.290 HAAB 1KY 42 1KY HAB HAB H 0 1 N N N 17.245 -9.350 -21.033 -4.658 -2.701 2.342 HAB 1KY 43 1KY HABA HABA H 0 0 N N N 17.764 -11.057 -21.240 -5.801 -1.636 3.194 HABA 1KY 44 1KY HABB HABB H 0 0 N N N 16.086 -10.571 -21.657 -6.058 -3.397 3.192 HABB 1KY 45 1KY HAG HAG H 0 1 N N N 15.124 -15.697 -19.172 -5.275 1.447 -1.847 HAG 1KY 46 1KY HAH HAH H 0 1 N N N 17.377 -14.940 -18.504 -7.105 -0.101 -2.407 HAH 1KY 47 1KY HAI HAI H 0 1 N N N 8.802 -11.371 -20.551 2.693 -1.718 1.922 HAI 1KY 48 1KY HAJ HAJ H 0 1 N N N 7.999 -11.480 -22.877 5.038 -1.982 2.552 HAJ 1KY 49 1KY HAK HAK H 0 1 N N N 14.137 -11.700 -20.293 -4.581 -0.678 1.793 HAK 1KY 50 1KY HAL HAL H 0 1 N N N 5.715 -14.081 -19.499 3.850 -0.279 -1.918 HAL 1KY 51 1KY HAM HAM H 0 1 N N N 10.592 -15.992 -16.157 0.417 3.710 1.008 HAM 1KY 52 1KY HAMA HAMA H 0 0 N N N 9.487 -15.968 -14.741 2.081 4.031 1.553 HAMA 1KY 53 1KY HAN HAN H 0 1 N N N 12.126 -15.720 -20.937 -4.419 3.005 -0.742 HAN 1KY 54 1KY HANA HANA H 0 0 N N N 13.831 -16.075 -20.497 -3.264 1.945 -1.584 HANA 1KY 55 1KY HAO HAO H 0 1 N N N 8.313 -16.889 -16.733 1.929 3.852 -0.924 HAO 1KY 56 1KY HAOA HAOA H 0 0 N N N 7.597 -15.315 -16.248 2.970 2.592 -0.226 HAOA 1KY 57 1KY HAQ HAQ H 0 1 N N N 12.321 -17.080 -18.827 -2.222 4.085 -0.779 HAQ 1KY 58 1KY HAQA HAQA H 0 0 N N N 13.257 -15.742 -18.079 -2.606 3.603 0.891 HAQA 1KY 59 1KY HAR HAR H 0 1 N N N 9.800 -16.005 -19.796 -0.237 3.423 -1.646 HAR 1KY 60 1KY HARA HARA H 0 0 N N N 9.919 -17.052 -18.341 -0.786 1.775 -2.005 HARA 1KY 61 1KY HNAS HNAS H 0 0 N N N 6.260 -12.512 -24.497 7.538 -1.699 1.706 HNAS 1KY 62 1KY HBF HBF H 0 1 N N N 7.870 -15.394 -18.674 1.550 1.556 -1.886 HBF 1KY 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 1KY NBH C SING N N 1 1KY C O DOUB N N 2 1KY C CA SING N N 3 1KY SBJ N SING N N 4 1KY N CBF SING N N 5 1KY N CA SING N N 6 1KY CA CB SING N N 7 1KY CA HA SING N N 8 1KY CAM CB SING N N 9 1KY CB HB SING N N 10 1KY CB HBA SING N N 11 1KY OAT CAA SING N N 12 1KY CAA HAA SING N N 13 1KY CAA HAAA SING N N 14 1KY CAA HAAB SING N N 15 1KY CAB OAU SING N N 16 1KY CAB HAB SING N N 17 1KY CAB HABA SING N N 18 1KY CAB HABB SING N N 19 1KY OAD CBC DOUB N N 20 1KY SBJ OAE DOUB N N 21 1KY SBJ OAF DOUB N N 22 1KY CAY CAG DOUB Y N 23 1KY CAG CAH SING Y N 24 1KY CAG HAG SING N N 25 1KY CBA CAH DOUB Y N 26 1KY CAH HAH SING N N 27 1KY CAJ CAI DOUB Y N 28 1KY CAI CAZ SING Y N 29 1KY CAI HAI SING N N 30 1KY CBD CAJ SING Y N 31 1KY CAJ HAJ SING N N 32 1KY CAK CAY SING Y N 33 1KY CAK CBB DOUB Y N 34 1KY CAK HAK SING N N 35 1KY CBE CAL SING Y N 36 1KY CAL CAZ DOUB Y N 37 1KY CAL HAL SING N N 38 1KY CAO CAM SING N N 39 1KY CAM HAM SING N N 40 1KY CAM HAMA SING N N 41 1KY CAN OAV SING N N 42 1KY CAN CAQ SING N N 43 1KY CAN HAN SING N N 44 1KY CAN HANA SING N N 45 1KY CBF CAO SING N N 46 1KY CAO HAO SING N N 47 1KY CAO HAOA SING N N 48 1KY CAQ NBH SING N N 49 1KY CAQ HAQ SING N N 50 1KY CAQ HAQA SING N N 51 1KY CAR NBH SING N N 52 1KY CAR CBF SING N N 53 1KY CAR HAR SING N N 54 1KY CAR HARA SING N N 55 1KY CBC NAS SING N N 56 1KY NAS CBD SING N N 57 1KY NAS HNAS SING N N 58 1KY CBA OAT SING N N 59 1KY OAU CBB SING N N 60 1KY OAV CAY SING N N 61 1KY CBC SAW SING N N 62 1KY SAW CBE SING N N 63 1KY CAZ SBJ SING N N 64 1KY CBB CBA SING Y N 65 1KY CBD CBE DOUB Y N 66 1KY CBF HBF SING N 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 1KY SMILES ACDLabs 12.01 "O=C2N(CCOc1ccc(OC)c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5" 1KY InChI InChI 1.03 "InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)/t15-,19+/m1/s1" 1KY InChIKey InChI 1.03 VTROBZZFTVMDIJ-BEFAXECRSA-N 1KY SMILES_CANONICAL CACTVS 3.370 "COc1ccc(OCCN2C[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC" 1KY SMILES CACTVS 3.370 "COc1ccc(OCCN2C[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC" 1KY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCN2C[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5" 1KY SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=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 1KY "SYSTEMATIC NAME" ACDLabs 12.01 "6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one" 1KY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(1R,5S,9R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-4-oxidanylidene-3,9-diazabicyclo[3.3.1]nonan-9-yl]sulfonyl]-3H-1,3-benzothiazol-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 1KY "Create component" 2013-03-13 RCSB 1KY "Initial release" 2013-08-28 RCSB #