data_ARZ # _chem_comp.id ARZ _chem_comp.name "(3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-13 _chem_comp.pdbx_modified_date 2021-03-13 _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 342.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ARZ _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 3MHC _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 ARZ NAA NAA N 0 1 N N N -5.324 -0.342 16.132 5.661 -0.078 1.499 NAA ARZ 1 ARZ OAB OAB O 0 1 N N N -6.472 5.778 13.458 -0.957 1.731 -0.006 OAB ARZ 2 ARZ OAC OAC O 0 1 N N N -5.259 1.153 17.992 5.649 1.187 -0.620 OAC ARZ 3 ARZ OAD OAD O 0 1 N N N -7.199 1.126 16.513 5.453 -1.305 -0.632 OAD ARZ 4 ARZ CAE CAE C 0 1 N N N -3.929 8.160 9.766 -5.414 0.350 1.279 CAE ARZ 5 ARZ CAF CAF C 0 1 N N N -6.290 7.974 9.234 -5.438 0.364 -1.219 CAF ARZ 6 ARZ CAG CAG C 0 1 N N N -5.464 9.384 10.829 -4.937 -1.751 0.013 CAG ARZ 7 ARZ CAH CAH C 0 1 N N N -4.828 6.428 10.547 -3.602 1.520 0.019 CAH ARZ 8 ARZ CAI CAI C 0 1 N N N -3.997 7.691 12.038 -3.101 -0.595 1.251 CAI ARZ 9 ARZ CAJ CAJ C 0 1 N N N -6.503 7.617 11.728 -3.125 -0.581 -1.248 CAJ ARZ 10 ARZ NAK NAK N 0 1 Y N N -3.531 3.530 14.810 1.463 1.099 -0.034 NAK ARZ 11 ARZ NAL NAL N 0 1 Y N N -3.732 2.367 15.668 2.720 1.210 -0.046 NAL ARZ 12 ARZ NAM NAM N 0 1 N N N -4.109 5.246 13.615 -0.391 -0.414 -0.024 NAM ARZ 13 ARZ SAN SAN S 0 1 Y N N -5.859 3.443 14.965 2.251 -1.231 -0.055 SAN ARZ 14 ARZ CAO CAO C 0 1 N N N -5.330 5.936 13.198 -1.311 0.570 -0.010 CAO ARZ 15 ARZ CAP CAP C 0 1 Y N N -4.641 4.222 14.348 0.964 -0.100 -0.036 CAP ARZ 16 ARZ CAQ CAQ C 0 1 Y N N -5.080 2.261 15.799 3.400 0.108 -0.059 CAQ ARZ 17 ARZ CAR CAR C 0 1 N N N -4.973 7.191 9.307 -5.092 1.174 0.031 CAR ARZ 18 ARZ CAS CAS C 0 1 N N N -4.164 8.823 11.096 -4.591 -0.941 1.263 CAS ARZ 19 ARZ CAT CAT C 0 1 N N N -6.623 8.612 10.614 -4.616 -0.926 -1.235 CAT ARZ 20 ARZ CAU CAU C 0 1 N N N -5.220 6.870 11.852 -2.779 0.230 0.003 CAU ARZ 21 ARZ SAV SAV S 0 1 N N N -5.848 0.885 16.614 5.156 -0.031 -0.077 SAV ARZ 22 ARZ HNAA HNAA H 0 0 N N N -5.702 -0.533 15.226 5.875 0.746 1.965 HNAA ARZ 23 ARZ HNAB HNAB H 0 0 N N N -4.328 -0.278 16.071 5.739 -0.929 1.958 HNAB ARZ 24 ARZ HAE HAE H 0 1 N N N -2.982 7.605 9.843 -5.167 0.927 2.170 HAE ARZ 25 ARZ HAEA HAEA H 0 0 N N N -3.872 8.958 9.011 -6.475 0.103 1.288 HAEA ARZ 26 ARZ HAF HAF H 0 1 N N N -6.194 8.771 8.482 -6.500 0.118 -1.210 HAF ARZ 27 ARZ HAFA HAFA H 0 0 N N N -7.101 7.288 8.949 -5.209 0.952 -2.108 HAFA ARZ 28 ARZ HAG HAG H 0 1 N N N -5.337 9.967 9.905 -4.351 -2.670 0.002 HAG ARZ 29 ARZ HAGA HAGA H 0 0 N N N -5.693 10.000 11.711 -5.999 -1.997 0.022 HAGA ARZ 30 ARZ HAH HAH H 0 1 N N N -5.421 5.517 10.378 -3.372 2.108 -0.870 HAH ARZ 31 ARZ HAHA HAHA H 0 0 N N N -3.746 6.249 10.633 -3.355 2.098 0.910 HAHA ARZ 32 ARZ HAI HAI H 0 1 N N N -3.091 7.112 11.807 -2.854 -0.018 2.142 HAI ARZ 33 ARZ HAIA HAIA H 0 0 N N N -3.911 8.047 13.075 -2.515 -1.514 1.240 HAIA ARZ 34 ARZ HAJ HAJ H 0 1 N N N -6.640 8.172 12.667 -2.539 -1.500 -1.259 HAJ ARZ 35 ARZ HAJA HAJA H 0 0 N N N -7.294 6.868 11.573 -2.896 0.007 -2.136 HAJA ARZ 36 ARZ HNAM HNAM H 0 0 N N N -3.153 5.463 13.419 -0.674 -1.342 -0.027 HNAM ARZ 37 ARZ HAR HAR H 0 1 N N N -4.920 6.643 8.355 -5.678 2.093 0.042 HAR ARZ 38 ARZ HAS HAS H 0 1 N N N -3.542 9.624 11.522 -4.820 -1.528 2.152 HAS ARZ 39 ARZ HAT HAT H 0 1 N N N -7.618 9.081 10.606 -4.863 -1.504 -2.126 HAT ARZ 40 # # 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 ARZ NAA SAV SING N N 1 ARZ NAA HNAA SING N N 2 ARZ NAA HNAB SING N N 3 ARZ CAO OAB DOUB N N 4 ARZ SAV OAC DOUB N N 5 ARZ OAD SAV DOUB N N 6 ARZ CAR CAE SING N N 7 ARZ CAE CAS SING N N 8 ARZ CAE HAE SING N N 9 ARZ CAE HAEA SING N N 10 ARZ CAF CAR SING N N 11 ARZ CAF CAT SING N N 12 ARZ CAF HAF SING N N 13 ARZ CAF HAFA SING N N 14 ARZ CAT CAG SING N N 15 ARZ CAG CAS SING N N 16 ARZ CAG HAG SING N N 17 ARZ CAG HAGA SING N N 18 ARZ CAR CAH SING N N 19 ARZ CAH CAU SING N N 20 ARZ CAH HAH SING N N 21 ARZ CAH HAHA SING N N 22 ARZ CAS CAI SING N N 23 ARZ CAU CAI SING N N 24 ARZ CAI HAI SING N N 25 ARZ CAI HAIA SING N N 26 ARZ CAT CAJ SING N N 27 ARZ CAJ CAU SING N N 28 ARZ CAJ HAJ SING N N 29 ARZ CAJ HAJA SING N N 30 ARZ CAP NAK DOUB Y N 31 ARZ NAK NAL SING Y N 32 ARZ NAL CAQ DOUB Y N 33 ARZ CAO NAM SING N N 34 ARZ NAM CAP SING N N 35 ARZ NAM HNAM SING N N 36 ARZ CAP SAN SING Y N 37 ARZ SAN CAQ SING Y N 38 ARZ CAU CAO SING N N 39 ARZ CAQ SAV SING N N 40 ARZ CAR HAR SING N N 41 ARZ CAS HAS SING N N 42 ARZ CAT HAT SING N N 43 # # 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 ARZ SMILES ACDLabs 12.01 "O=S(=O)(c1nnc(s1)NC(=O)C24CC3CC(C2)CC(C3)C4)N" ARZ SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH]([CH2]C([CH2]4)C2)C3)nn1" ARZ SMILES CACTVS 3.370 "N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH]([CH2]C([CH2]4)C2)C3)nn1" ARZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C2CC3CC1CC(C2)(C3)C(=O)Nc4nnc(s4)S(=O)(=O)N" ARZ SMILES "OpenEye OEToolkits" 1.7.0 "C1C2CC3CC1CC(C2)(C3)C(=O)Nc4nnc(s4)S(=O)(=O)N" ARZ InChI InChI 1.03 "InChI=1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13-" ARZ InChIKey InChI 1.03 NBKDQESIWDNDOT-LZFPZTGBSA-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 ARZ "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide" ARZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ARZ "Create component" 2010-04-13 RCSB ARZ "Modify aromatic_flag" 2011-06-04 RCSB ARZ "Modify descriptor" 2011-06-04 RCSB ARZ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ARZ _pdbx_chem_comp_synonyms.name "5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##