data_1KZ # _chem_comp.id 1KZ _chem_comp.name "2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N2 O8 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 522.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1KZ _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 4JFM _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 1KZ CAB CAB C 0 1 N N N 6.124 19.695 20.349 -7.597 1.169 -2.965 CAB 1KZ 1 1KZ OAU OAU O 0 1 N N N 6.301 19.042 21.600 -8.207 0.566 -1.822 OAU 1KZ 2 1KZ CBC CBC C 0 1 Y N N 7.621 18.716 21.816 -7.379 -0.033 -0.924 CBC 1KZ 3 1KZ CAK CAK C 0 1 Y N N 8.407 18.216 20.766 -6.010 -0.034 -1.137 CAK 1KZ 4 1KZ CBB CBB C 0 1 Y N N 8.157 18.860 23.122 -7.905 -0.640 0.212 CBB 1KZ 5 1KZ OAT OAT O 0 1 N N N 7.364 19.319 24.136 -9.249 -0.635 0.425 OAT 1KZ 6 1KZ CAA CAA C 0 1 N N N 7.360 20.768 24.275 -9.720 -1.277 1.612 CAA 1KZ 7 1KZ CAH CAH C 0 1 Y N N 9.487 18.515 23.346 -7.061 -1.249 1.125 CAH 1KZ 8 1KZ CAG CAG C 0 1 Y N N 10.274 18.028 22.295 -5.695 -1.255 0.908 CAG 1KZ 9 1KZ CAZ CAZ C 0 1 Y N N 9.729 17.887 21.004 -5.168 -0.646 -0.221 CAZ 1KZ 10 1KZ OAW OAW O 0 1 N N N 10.439 17.424 19.954 -3.824 -0.648 -0.429 OAW 1KZ 11 1KZ CAP CAP C 0 1 N N N 11.232 16.397 20.418 -3.016 -1.295 0.556 CAP 1KZ 12 1KZ CAO CAO C 0 1 N N N 11.795 15.868 19.166 -1.543 -1.196 0.153 CAO 1KZ 13 1KZ OAV OAV O 0 1 N N N 10.783 15.082 18.563 -1.130 0.196 0.171 OAV 1KZ 14 1KZ C C C 0 1 N N N 11.088 14.377 17.524 0.145 0.457 -0.161 C 1KZ 15 1KZ O O O 0 1 N N N 12.205 14.210 17.107 0.889 -0.447 -0.457 O 1KZ 16 1KZ CA CA C 0 1 N N S 9.954 13.803 16.823 0.646 1.878 -0.164 CA 1KZ 17 1KZ CB CB C 0 1 N N N 10.020 14.137 15.378 1.140 2.245 -1.567 CB 1KZ 18 1KZ CAM CAM C 0 1 N N N 9.653 15.615 15.120 1.774 3.637 -1.533 CAM 1KZ 19 1KZ CAN CAN C 0 1 N N N 8.287 15.995 15.663 2.976 3.628 -0.585 CAN 1KZ 20 1KZ CAR CAR C 0 1 N N N 8.192 15.608 17.132 2.503 3.277 0.829 CAR 1KZ 21 1KZ N N N 0 1 N N N 8.585 14.181 17.247 1.765 2.008 0.779 N 1KZ 22 1KZ S1 S1 S 0 1 N N N 7.632 13.176 18.074 2.186 0.747 1.768 S1 1KZ 23 1KZ OAE OAE O 0 1 N N N 8.225 11.903 17.995 2.874 1.317 2.873 OAE 1KZ 24 1KZ OAF OAF O 0 1 N N N 6.303 13.303 17.537 1.024 -0.059 1.907 OAF 1KZ 25 1KZ CBA CBA C 0 1 Y N N 7.534 13.722 19.709 3.366 -0.228 0.895 CBA 1KZ 26 1KZ CAL CAL C 0 1 Y N N 6.485 14.487 20.133 4.655 0.235 0.716 CAL 1KZ 27 1KZ CBF CBF C 0 1 Y N N 6.420 14.853 21.416 5.576 -0.537 0.031 CBF 1KZ 28 1KZ SAX SAX S 0 1 N N N 5.245 15.757 22.280 7.276 -0.278 -0.384 SAX 1KZ 29 1KZ CBD CBD C 0 1 N N N 6.068 15.682 23.708 7.458 -1.826 -1.225 CBD 1KZ 30 1KZ OAD OAD O 0 1 N N N 5.713 16.159 24.782 8.463 -2.253 -1.763 OAD 1KZ 31 1KZ NAS NAS N 0 1 N N N 7.217 14.982 23.536 6.268 -2.431 -1.150 NAS 1KZ 32 1KZ CBE CBE C 0 1 Y N N 7.433 14.518 22.290 5.237 -1.786 -0.492 CBE 1KZ 33 1KZ CAJ CAJ C 0 1 Y N N 8.519 13.820 21.902 3.921 -2.234 -0.298 CAJ 1KZ 34 1KZ CAI CAI C 0 1 Y N N 8.561 13.403 20.552 3.011 -1.466 0.389 CAI 1KZ 35 1KZ H1 H1 H 0 1 N N N 5.061 19.940 20.210 -6.905 1.947 -2.640 H1 1KZ 36 1KZ H2 H2 H 0 1 N N N 6.719 20.620 20.331 -7.053 0.412 -3.529 H2 1KZ 37 1KZ H3 H3 H 0 1 N N N 6.456 19.030 19.538 -8.368 1.610 -3.598 H3 1KZ 38 1KZ H4 H4 H 0 1 N N N 7.983 18.089 19.781 -5.599 0.439 -2.016 H4 1KZ 39 1KZ H5 H5 H 0 1 N N N 6.702 21.055 25.108 -9.429 -2.328 1.597 H5 1KZ 40 1KZ H6 H6 H 0 1 N N N 8.382 21.120 24.478 -9.283 -0.792 2.485 H6 1KZ 41 1KZ H7 H7 H 0 1 N N N 6.993 21.225 23.344 -10.806 -1.201 1.660 H7 1KZ 42 1KZ H8 H8 H 0 1 N N N 9.913 18.623 24.333 -7.469 -1.720 2.007 H8 1KZ 43 1KZ H9 H9 H 0 1 N N N 11.304 17.759 22.475 -5.038 -1.730 1.621 H9 1KZ 44 1KZ H10 H10 H 0 1 N N N 10.636 15.636 20.943 -3.162 -0.811 1.521 H10 1KZ 45 1KZ H11 H11 H 0 1 N N N 12.022 16.770 21.087 -3.303 -2.345 0.628 H11 1KZ 46 1KZ H12 H12 H 0 1 N N N 12.679 15.249 19.380 -0.935 -1.765 0.856 H12 1KZ 47 1KZ H13 H13 H 0 1 N N N 12.080 16.695 18.499 -1.413 -1.601 -0.851 H13 1KZ 48 1KZ H14 H14 H 0 1 N N N 10.030 12.709 16.907 -0.160 2.551 0.130 H14 1KZ 49 1KZ H15 H15 H 0 1 N N N 9.316 13.493 14.830 1.880 1.516 -1.895 H15 1KZ 50 1KZ H16 H16 H 0 1 N N N 11.042 13.954 15.015 0.298 2.245 -2.260 H16 1KZ 51 1KZ H17 H17 H 0 1 N N N 10.410 16.252 15.600 2.104 3.911 -2.535 H17 1KZ 52 1KZ H18 H18 H 0 1 N N N 9.660 15.793 14.034 1.040 4.362 -1.181 H18 1KZ 53 1KZ H19 H19 H 0 1 N N N 8.142 17.081 15.561 3.699 2.886 -0.922 H19 1KZ 54 1KZ H20 H20 H 0 1 N N N 7.508 15.466 15.095 3.441 4.614 -0.579 H20 1KZ 55 1KZ H21 H21 H 0 1 N N N 8.872 16.233 17.729 3.366 3.172 1.487 H21 1KZ 56 1KZ H22 H22 H 0 1 N N N 7.160 15.743 17.489 1.850 4.066 1.203 H22 1KZ 57 1KZ H25 H25 H 0 1 N N N 5.716 14.793 19.439 4.944 1.198 1.111 H25 1KZ 58 1KZ H26 H26 H 0 1 N N N 7.861 14.821 24.284 6.131 -3.305 -1.548 H26 1KZ 59 1KZ H27 H27 H 0 1 N N N 9.319 13.590 22.590 3.622 -3.196 -0.689 H27 1KZ 60 1KZ H28 H28 H 0 1 N N N 9.403 12.833 20.188 2.004 -1.832 0.531 H28 1KZ 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 1KZ CAM CB SING N N 1 1KZ CAM CAN SING N N 2 1KZ CB CA SING N N 3 1KZ CAN CAR SING N N 4 1KZ CA N SING N N 5 1KZ CA C SING N N 6 1KZ O C DOUB N N 7 1KZ CAR N SING N N 8 1KZ N S1 SING N N 9 1KZ C OAV SING N N 10 1KZ OAF S1 DOUB N N 11 1KZ OAE S1 DOUB N N 12 1KZ OAV CAO SING N N 13 1KZ CAO CAP SING N N 14 1KZ CBA CAL DOUB Y N 15 1KZ CBA CAI SING Y N 16 1KZ OAW CAP SING N N 17 1KZ OAW CAZ SING N N 18 1KZ CAL CBF SING Y N 19 1KZ CAB OAU SING N N 20 1KZ CAI CAJ DOUB Y N 21 1KZ CAK CAZ DOUB Y N 22 1KZ CAK CBC SING Y N 23 1KZ CAZ CAG SING Y N 24 1KZ CBF SAX SING N N 25 1KZ CBF CBE DOUB Y N 26 1KZ OAU CBC SING N N 27 1KZ CBC CBB DOUB Y N 28 1KZ CAJ CBE SING Y N 29 1KZ SAX CBD SING N N 30 1KZ CBE NAS SING N N 31 1KZ CAG CAH DOUB Y N 32 1KZ CBB CAH SING Y N 33 1KZ CBB OAT SING N N 34 1KZ NAS CBD SING N N 35 1KZ CBD OAD DOUB N N 36 1KZ OAT CAA SING N N 37 1KZ S1 CBA SING N N 38 1KZ CAB H1 SING N N 39 1KZ CAB H2 SING N N 40 1KZ CAB H3 SING N N 41 1KZ CAK H4 SING N N 42 1KZ CAA H5 SING N N 43 1KZ CAA H6 SING N N 44 1KZ CAA H7 SING N N 45 1KZ CAH H8 SING N N 46 1KZ CAG H9 SING N N 47 1KZ CAP H10 SING N N 48 1KZ CAP H11 SING N N 49 1KZ CAO H12 SING N N 50 1KZ CAO H13 SING N N 51 1KZ CA H14 SING N N 52 1KZ CB H15 SING N N 53 1KZ CB H16 SING N N 54 1KZ CAM H17 SING N N 55 1KZ CAM H18 SING N N 56 1KZ CAN H19 SING N N 57 1KZ CAN H20 SING N N 58 1KZ CAR H21 SING N N 59 1KZ CAR H22 SING N N 60 1KZ CAL H25 SING N N 61 1KZ NAS H26 SING N N 62 1KZ CAJ H27 SING N N 63 1KZ CAI H28 SING N N 64 # 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 1KZ SMILES ACDLabs 12.01 "O=C(OCCOc1ccc(OC)c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=O)N3)c4" 1KZ InChI InChI 1.03 "InChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)/t18-/m0/s1" 1KZ InChIKey InChI 1.03 LKFOEMMDLYEDRW-SFHVURJKSA-N 1KZ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(OCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC" 1KZ SMILES CACTVS 3.370 "COc1ccc(OCCOC(=O)[CH]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC" 1KZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4" 1KZ SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)OCCOC(=O)C2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4" # 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 1KZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate" 1KZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxidanylidene-3H-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1KZ "Create component" 2013-03-13 RCSB 1KZ "Initial release" 2013-08-28 RCSB #