data_2C7 # _chem_comp.id 2C7 _chem_comp.name "2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-09 _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 371.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2C7 _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 3DD8 _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 2C7 CAE CAE C 0 1 N N N -1.286 9.849 12.412 -5.419 0.403 -0.117 CAE 2C7 1 2C7 CAA CAA C 0 1 N N N 0.025 10.653 12.369 -6.000 -0.303 1.125 CAA 2C7 2 2C7 CAB CAB C 0 1 N N N 0.418 11.210 13.751 -6.214 -1.726 0.905 CAB 2C7 3 2C7 CAC CAC C 0 1 N N N 0.612 10.083 14.785 -4.902 -2.477 0.599 CAC 2C7 4 2C7 CAD CAD C 0 1 N N N -0.732 9.554 15.322 -4.551 -2.258 -0.848 CAD 2C7 5 2C7 CAG CAG C 0 1 N N N -1.366 8.416 14.493 -3.585 -1.075 -1.048 CAG 2C7 6 2C7 CAF CAF C 0 1 N N N -1.074 8.434 12.974 -3.938 0.140 -0.168 CAF 2C7 7 2C7 CAH CAH C 0 1 N N N -1.995 7.508 12.168 -3.235 1.378 -0.729 CAH 2C7 8 2C7 CAI CAI C 0 1 N N N -2.750 6.364 12.885 -1.742 1.176 -0.671 CAI 2C7 9 2C7 CAJ CAJ C 0 1 N N N -4.060 6.241 13.169 -0.943 0.732 -1.626 CAJ 2C7 10 2C7 SAP SAP S 0 1 N N N -1.998 4.925 13.413 -0.645 1.489 0.696 SAP 2C7 11 2C7 OAO OAO O 0 1 N N N -1.382 4.229 12.223 -0.595 2.895 0.898 OAO 2C7 12 2C7 OAW OAW O 0 1 N N N -1.020 5.162 14.525 -0.943 0.545 1.715 OAW 2C7 13 2C7 CAQ CAQ C 0 1 Y N N -3.419 4.159 13.981 0.880 0.999 -0.068 CAQ 2C7 14 2C7 CAR CAR C 0 1 Y N N -3.661 2.910 14.568 2.177 0.953 0.354 CAR 2C7 15 2C7 CAK CAK C 0 1 Y N N -4.450 5.087 13.763 0.496 0.611 -1.359 CAK 2C7 16 2C7 CAL CAL C 0 1 Y N N -5.740 4.698 14.137 1.516 0.165 -2.223 CAL 2C7 17 2C7 CAM CAM C 0 1 Y N N -5.987 3.452 14.713 2.822 0.117 -1.799 CAM 2C7 18 2C7 CAS CAS C 0 1 Y N N -4.956 2.552 14.962 3.170 0.506 -0.512 CAS 2C7 19 2C7 OAT OAT O 0 1 N N N -5.182 1.298 15.494 4.466 0.455 -0.106 OAT 2C7 20 2C7 SAU SAU S 0 1 N N N -5.873 0.950 16.749 4.864 -0.868 0.531 SAU 2C7 21 2C7 OAA OAA O 0 1 N N N -5.128 1.443 17.949 6.164 -0.679 1.071 OAA 2C7 22 2C7 OAN OAN O 0 1 N N N -7.265 1.468 16.763 3.752 -1.289 1.311 OAN 2C7 23 2C7 NAV NAV N 0 1 N N N -5.848 -0.638 16.783 5.021 -1.974 -0.692 NAV 2C7 24 2C7 HAE HAE H 0 1 N N N -2.003 10.379 13.056 -5.892 0.009 -1.017 HAE 2C7 25 2C7 HAEA HAEA H 0 0 N N N -1.663 9.755 11.383 -5.598 1.476 -0.046 HAEA 2C7 26 2C7 HAA HAA H 0 1 N N N 0.830 9.990 12.018 -5.310 -0.175 1.959 HAA 2C7 27 2C7 HAAA HAAA H 0 0 N N N -0.125 11.507 11.692 -6.951 0.162 1.382 HAAA 2C7 28 2C7 HAB HAB H 0 1 N N N 1.362 11.766 13.653 -6.667 -2.157 1.797 HAB 2C7 29 2C7 HABA HABA H 0 0 N N N -0.394 11.864 14.102 -6.898 -1.854 0.066 HABA 2C7 30 2C7 HAC HAC H 0 1 N N N 1.149 9.253 14.303 -4.103 -2.091 1.232 HAC 2C7 31 2C7 HACA HACA H 0 0 N N N 1.181 10.492 15.633 -5.038 -3.542 0.785 HACA 2C7 32 2C7 HAD HAD H 0 1 N N N -0.557 9.169 16.337 -4.087 -3.163 -1.239 HAD 2C7 33 2C7 HADA HADA H 0 0 N N N -1.436 10.398 15.279 -5.467 -2.064 -1.407 HADA 2C7 34 2C7 HAG HAG H 0 1 N N N -0.977 7.467 14.890 -2.574 -1.402 -0.806 HAG 2C7 35 2C7 HAGA HAGA H 0 0 N N N -2.454 8.547 14.590 -3.613 -0.771 -2.094 HAGA 2C7 36 2C7 HAF HAF H 0 1 N N N -0.034 8.091 12.872 -3.577 -0.040 0.844 HAF 2C7 37 2C7 HAH HAH H 0 1 N N N -2.767 8.154 11.724 -3.541 1.533 -1.763 HAH 2C7 38 2C7 HAHA HAHA H 0 0 N N N -1.309 6.983 11.487 -3.507 2.250 -0.134 HAHA 2C7 39 2C7 HAJ HAJ H 0 1 N N N -4.766 7.024 12.935 -1.344 0.461 -2.591 HAJ 2C7 40 2C7 HAR HAR H 0 1 N N N -2.844 2.220 14.717 2.432 1.264 1.357 HAR 2C7 41 2C7 HAL HAL H 0 1 N N N -6.564 5.378 13.976 1.268 -0.143 -3.228 HAL 2C7 42 2C7 HAM HAM H 0 1 N N N -7.000 3.180 14.971 3.589 -0.228 -2.477 HAM 2C7 43 2C7 HNAV HNAV H 0 0 N N N -5.843 -0.992 15.848 5.650 -2.707 -0.605 HNAV 2C7 44 2C7 HNAA HNAA H 0 0 N N N -5.026 -0.948 17.261 4.484 -1.888 -1.495 HNAA 2C7 45 # 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 2C7 CAE CAA SING N N 1 2C7 CAE CAF SING N N 2 2C7 CAA CAB SING N N 3 2C7 CAB CAC SING N N 4 2C7 CAC CAD SING N N 5 2C7 CAD CAG SING N N 6 2C7 CAG CAF SING N N 7 2C7 CAF CAH SING N N 8 2C7 CAH CAI SING N N 9 2C7 CAI CAJ DOUB N N 10 2C7 CAI SAP SING N N 11 2C7 CAJ CAK SING N N 12 2C7 SAP OAO DOUB N N 13 2C7 SAP OAW DOUB N N 14 2C7 SAP CAQ SING N N 15 2C7 CAQ CAR DOUB Y N 16 2C7 CAQ CAK SING Y N 17 2C7 CAR CAS SING Y N 18 2C7 CAK CAL DOUB Y N 19 2C7 CAL CAM SING Y N 20 2C7 CAM CAS DOUB Y N 21 2C7 CAS OAT SING N N 22 2C7 OAT SAU SING N N 23 2C7 SAU OAA DOUB N N 24 2C7 SAU OAN DOUB N N 25 2C7 SAU NAV SING N N 26 2C7 CAE HAE SING N N 27 2C7 CAE HAEA SING N N 28 2C7 CAA HAA SING N N 29 2C7 CAA HAAA SING N N 30 2C7 CAB HAB SING N N 31 2C7 CAB HABA SING N N 32 2C7 CAC HAC SING N N 33 2C7 CAC HACA SING N N 34 2C7 CAD HAD SING N N 35 2C7 CAD HADA SING N N 36 2C7 CAG HAG SING N N 37 2C7 CAG HAGA SING N N 38 2C7 CAF HAF SING N N 39 2C7 CAH HAH SING N N 40 2C7 CAH HAHA SING N N 41 2C7 CAJ HAJ SING N N 42 2C7 CAR HAR SING N N 43 2C7 CAL HAL SING N N 44 2C7 CAM HAM SING N N 45 2C7 NAV HNAV SING N N 46 2C7 NAV HNAA SING N N 47 # 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 2C7 SMILES ACDLabs 10.04 "O=S(=O)(Oc1ccc2c(c1)S(=O)(=O)C(=C2)CC3CCCCCC3)N" 2C7 SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1" 2C7 SMILES CACTVS 3.341 "N[S](=O)(=O)Oc1ccc2C=C(CC3CCCCCC3)[S](=O)(=O)c2c1" 2C7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1OS(=O)(=O)N)S(=O)(=O)C(=C2)CC3CCCCCC3" 2C7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1OS(=O)(=O)N)S(=O)(=O)C(=C2)CC3CCCCCC3" 2C7 InChI InChI 1.03 "InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)" 2C7 InChIKey InChI 1.03 BIASYWBGUYOWJR-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 2C7 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate" 2C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(cycloheptylmethyl)-1,1-dioxo-1-benzothiophen-6-yl] sulfamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2C7 "Create component" 2008-06-09 RCSB 2C7 "Modify aromatic_flag" 2011-06-04 RCSB 2C7 "Modify descriptor" 2011-06-04 RCSB #