data_3SZ # _chem_comp.id 3SZ _chem_comp.name "3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N3 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 453.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SZ _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 3ME3 _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 3SZ NAA NAA N 0 1 N N N 16.617 -19.022 28.685 5.738 -1.852 -1.527 NAA 3SZ 1 3SZ OAB OAB O 0 1 N N N 14.971 -13.066 28.969 0.884 -0.968 -0.215 OAB 3SZ 2 3SZ OAC OAC O 0 1 N N N 15.098 -14.463 31.043 1.098 0.580 1.735 OAC 3SZ 3 3SZ OAD OAD O 0 1 N N N 20.646 -9.685 29.238 -3.779 2.088 -0.817 OAD 3SZ 4 3SZ OAE OAE O 0 1 N N N 22.062 -11.105 30.698 -2.957 2.580 1.491 OAE 3SZ 5 3SZ CAF CAF C 0 1 Y N N 16.179 -16.202 26.444 5.346 0.465 1.298 CAF 3SZ 6 3SZ CAG CAG C 0 1 Y N N 16.391 -17.501 26.911 5.935 -0.357 0.358 CAG 3SZ 7 3SZ CAH CAH C 0 1 Y N N 15.972 -15.180 27.365 3.973 0.628 1.314 CAH 3SZ 8 3SZ CAI CAI C 0 1 Y N N 19.954 -7.974 31.511 -2.002 -0.157 1.679 CAI 3SZ 9 3SZ CAJ CAJ C 0 1 Y N N 19.777 -7.025 32.519 -1.774 -1.504 1.889 CAJ 3SZ 10 3SZ CAK CAK C 0 1 Y N N 16.202 -16.731 29.230 3.767 -0.854 -0.555 CAK 3SZ 11 3SZ CAL CAL C 0 1 Y N N 21.111 -9.413 33.048 -2.790 -0.629 -0.534 CAL 3SZ 12 3SZ CAM CAM C 0 1 N N N 18.786 -13.431 31.979 -0.631 1.307 -2.276 CAM 3SZ 13 3SZ CAN CAN C 0 1 N N N 20.638 -6.604 36.102 -2.459 -4.667 0.219 CAN 3SZ 14 3SZ CAO CAO C 0 1 N N N 21.805 -7.563 36.054 -2.264 -4.167 -1.217 CAO 3SZ 15 3SZ CAP CAP C 0 1 N N N 18.188 -14.221 30.822 0.815 1.246 -2.009 CAP 3SZ 16 3SZ CAQ CAQ C 0 1 N N N 19.949 -12.594 31.523 -1.234 2.657 -1.851 CAQ 3SZ 17 3SZ CAR CAR C 0 1 N N N 17.860 -12.416 29.236 1.037 2.794 -0.023 CAR 3SZ 18 3SZ CAS CAS C 0 1 N N N 18.322 -11.176 30.001 -0.371 3.171 0.502 CAS 3SZ 19 3SZ OAT OAT O 0 1 N N N 20.090 -6.318 34.754 -1.819 -3.743 1.107 OAT 3SZ 20 3SZ OAU OAU O 0 1 N N N 21.429 -8.746 35.297 -2.851 -2.865 -1.324 OAU 3SZ 21 3SZ CAV CAV C 0 1 Y N N 16.406 -17.764 28.295 5.146 -1.020 -0.574 CAV 3SZ 22 3SZ CAW CAW C 0 1 Y N N 15.995 -15.437 28.742 3.185 -0.031 0.389 CAW 3SZ 23 3SZ CAX CAX C 0 1 Y N N 20.618 -9.161 31.787 -2.508 0.280 0.469 CAX 3SZ 24 3SZ CAY CAY C 0 1 Y N N 20.271 -7.267 33.797 -2.052 -2.421 0.887 CAY 3SZ 25 3SZ CAZ CAZ C 0 1 Y N N 20.937 -8.464 34.066 -2.564 -1.982 -0.329 CAZ 3SZ 26 3SZ NBA NBA N 0 1 N N N 17.217 -13.349 30.183 1.083 1.467 -0.568 NBA 3SZ 27 3SZ NBB NBB N 0 1 N N N 19.554 -11.372 30.805 -1.404 2.636 -0.427 NBB 3SZ 28 3SZ SBC SBC S 0 1 N N N 15.754 -14.080 29.764 1.436 0.181 0.414 SBC 3SZ 29 3SZ SBD SBD S 0 1 N N N 20.797 -10.342 30.575 -2.796 1.998 0.205 SBD 3SZ 30 3SZ HNAA HNAA H 0 0 N N N 16.603 -19.069 29.684 6.701 -1.967 -1.539 HNAA 3SZ 31 3SZ HNAB HNAB H 0 0 N N N 15.899 -19.611 28.314 5.185 -2.318 -2.174 HNAB 3SZ 32 3SZ HAF HAF H 0 1 N N N 16.176 -15.994 25.384 5.959 0.978 2.025 HAF 3SZ 33 3SZ HAG HAG H 0 1 N N N 16.544 -18.307 26.209 7.007 -0.483 0.345 HAG 3SZ 34 3SZ HAH HAH H 0 1 N N N 15.791 -14.175 27.014 3.515 1.272 2.051 HAH 3SZ 35 3SZ HAI HAI H 0 1 N N N 19.575 -7.785 30.518 -1.788 0.555 2.463 HAI 3SZ 36 3SZ HAJ HAJ H 0 1 N N N 19.257 -6.103 32.307 -1.378 -1.843 2.835 HAJ 3SZ 37 3SZ HAK HAK H 0 1 N N N 16.205 -16.932 30.291 3.150 -1.368 -1.277 HAK 3SZ 38 3SZ HAL HAL H 0 1 N N N 21.630 -10.338 33.252 -3.187 -0.285 -1.477 HAL 3SZ 39 3SZ HAM HAM H 0 1 N N N 18.013 -12.769 32.396 -0.801 1.162 -3.342 HAM 3SZ 40 3SZ HAMA HAMA H 0 0 N N N 19.134 -14.135 32.749 -1.127 0.508 -1.726 HAMA 3SZ 41 3SZ HAN HAN H 0 1 N N N 19.842 -7.052 36.716 -3.523 -4.718 0.449 HAN 3SZ 42 3SZ HANA HANA H 0 0 N N N 20.980 -5.659 36.549 -2.011 -5.654 0.329 HANA 3SZ 43 3SZ HAO HAO H 0 1 N N N 22.662 -7.074 35.568 -1.199 -4.108 -1.445 HAO 3SZ 44 3SZ HAOA HAOA H 0 0 N N N 22.082 -7.855 37.078 -2.752 -4.849 -1.913 HAOA 3SZ 45 3SZ HAP HAP H 0 1 N N N 18.973 -14.511 30.108 1.195 0.267 -2.301 HAP 3SZ 46 3SZ HAPA HAPA H 0 0 N N N 17.699 -15.134 31.192 1.322 2.015 -2.592 HAPA 3SZ 47 3SZ HAQ HAQ H 0 1 N N N 20.525 -12.296 32.412 -0.559 3.466 -2.130 HAQ 3SZ 48 3SZ HAQA HAQA H 0 0 N N N 20.564 -13.204 30.845 -2.200 2.797 -2.336 HAQA 3SZ 49 3SZ HAR HAR H 0 1 N N N 17.140 -12.124 28.457 1.326 3.504 -0.797 HAR 3SZ 50 3SZ HARA HARA H 0 0 N N N 18.726 -12.905 28.765 1.749 2.863 0.799 HARA 3SZ 51 3SZ HAS HAS H 0 1 N N N 18.522 -10.382 29.266 -0.516 2.742 1.493 HAS 3SZ 52 3SZ HASA HASA H 0 0 N N N 17.514 -10.884 30.688 -0.459 4.256 0.558 HASA 3SZ 53 # 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 3SZ NAA CAV SING N N 1 3SZ OAB SBC DOUB N N 2 3SZ OAC SBC DOUB N N 3 3SZ OAD SBD DOUB N N 4 3SZ OAE SBD DOUB N N 5 3SZ CAF CAG DOUB Y N 6 3SZ CAF CAH SING Y N 7 3SZ CAG CAV SING Y N 8 3SZ CAH CAW DOUB Y N 9 3SZ CAI CAJ DOUB Y N 10 3SZ CAI CAX SING Y N 11 3SZ CAJ CAY SING Y N 12 3SZ CAK CAV DOUB Y N 13 3SZ CAK CAW SING Y N 14 3SZ CAL CAX DOUB Y N 15 3SZ CAL CAZ SING Y N 16 3SZ CAM CAP SING N N 17 3SZ CAM CAQ SING N N 18 3SZ CAN CAO SING N N 19 3SZ CAN OAT SING N N 20 3SZ CAO OAU SING N N 21 3SZ CAP NBA SING N N 22 3SZ CAQ NBB SING N N 23 3SZ CAR CAS SING N N 24 3SZ CAR NBA SING N N 25 3SZ CAS NBB SING N N 26 3SZ OAT CAY SING N N 27 3SZ OAU CAZ SING N N 28 3SZ CAW SBC SING N N 29 3SZ CAX SBD SING N N 30 3SZ CAY CAZ DOUB Y N 31 3SZ NBA SBC SING N N 32 3SZ NBB SBD SING N N 33 3SZ NAA HNAA SING N N 34 3SZ NAA HNAB SING N N 35 3SZ CAF HAF SING N N 36 3SZ CAG HAG SING N N 37 3SZ CAH HAH SING N N 38 3SZ CAI HAI SING N N 39 3SZ CAJ HAJ SING N N 40 3SZ CAK HAK SING N N 41 3SZ CAL HAL SING N N 42 3SZ CAM HAM SING N N 43 3SZ CAM HAMA SING N N 44 3SZ CAN HAN SING N N 45 3SZ CAN HANA SING N N 46 3SZ CAO HAO SING N N 47 3SZ CAO HAOA SING N N 48 3SZ CAP HAP SING N N 49 3SZ CAP HAPA SING N N 50 3SZ CAQ HAQ SING N N 51 3SZ CAQ HAQA SING N N 52 3SZ CAR HAR SING N N 53 3SZ CAR HARA SING N N 54 3SZ CAS HAS SING N N 55 3SZ CAS HASA SING N N 56 # 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 3SZ SMILES ACDLabs 12.01 "O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3" 3SZ SMILES_CANONICAL CACTVS 3.370 "Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3" 3SZ SMILES CACTVS 3.370 "Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3" 3SZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)S(=O)(=O)[N@]2CCC[N@](CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N" 3SZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N" 3SZ InChI InChI 1.03 "InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2" 3SZ InChIKey InChI 1.03 GMHIOMMKSMSRLY-UHFFFAOYSA-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 3SZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline" 3SZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[[(1S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3SZ "Create component" 2010-04-19 RCSB 3SZ "Modify aromatic_flag" 2011-06-04 RCSB 3SZ "Modify descriptor" 2011-06-04 RCSB #