data_BL0 # _chem_comp.id BL0 _chem_comp.name "1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-11 _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 222.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BL0 _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 3BL0 _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 BL0 CA1 CA1 C 0 1 N N N -4.375 7.449 12.484 -4.399 1.038 0.599 CA1 BL0 1 BL0 NA1 NA1 N 0 1 N N N -5.299 6.427 12.995 -3.498 -0.073 0.283 NA1 BL0 2 BL0 CA2 CA2 C 0 1 N N N -6.751 6.638 12.906 -3.985 -1.453 0.353 CA2 BL0 3 BL0 CA3 CA3 C 0 1 Y N N -4.822 5.303 13.523 -2.184 0.181 -0.081 CA3 BL0 4 BL0 SA1 SA1 S 0 1 Y N N -5.781 4.044 14.172 -0.967 -1.026 -0.499 SA1 BL0 5 BL0 NA2 NA2 N 0 1 Y N N -3.522 5.023 13.678 -1.628 1.355 -0.181 NA2 BL0 6 BL0 NA3 NA3 N 0 1 Y N N -3.234 3.795 14.252 -0.416 1.400 -0.527 NA3 BL0 7 BL0 CA4 CA4 C 0 1 Y N N -4.382 3.288 15.038 0.190 0.281 -0.759 CA4 BL0 8 BL0 CA5 CA5 C 0 1 N N N -4.436 1.762 14.938 1.628 0.123 -1.183 CA5 BL0 9 BL0 SA2 SA2 S 0 1 N N N -5.285 0.981 16.358 2.677 -0.033 0.289 SA2 BL0 10 BL0 OA1 OA1 O 0 1 N N N -6.724 1.403 16.374 2.427 -1.264 0.953 OA1 BL0 11 BL0 NA4 NA4 N 0 1 N N N -5.196 -0.640 16.220 4.211 -0.199 -0.314 NA4 BL0 12 BL0 OA2 OA2 O 0 1 N N N -4.624 1.411 17.634 2.714 1.193 1.007 OA2 BL0 13 BL0 HA1 HA1 H 0 1 N N N -4.144 8.168 13.284 -4.489 1.691 -0.270 HA1 BL0 14 BL0 HA1A HA1A H 0 0 N N N -3.446 6.967 12.145 -5.382 0.646 0.861 HA1A BL0 15 BL0 HA1B HA1B H 0 0 N N N -4.843 7.977 11.640 -3.998 1.604 1.439 HA1B BL0 16 BL0 HA2 HA2 H 0 1 N N N -7.177 6.691 13.919 -4.389 -1.745 -0.617 HA2 BL0 17 BL0 HA2A HA2A H 0 0 N N N -6.953 7.580 12.374 -3.161 -2.116 0.618 HA2A BL0 18 BL0 HA2B HA2B H 0 0 N N N -7.210 5.802 12.358 -4.767 -1.525 1.109 HA2B BL0 19 BL0 HA5 HA5 H 0 1 N N N -4.981 1.495 14.020 1.729 -0.772 -1.797 HA5 BL0 20 BL0 HA5A HA5A H 0 0 N N N -3.399 1.394 14.930 1.935 0.996 -1.758 HA5A BL0 21 BL0 HNA4 HNA4 H 0 0 N N N -5.178 -0.892 15.252 4.359 -0.194 -1.272 HNA4 BL0 22 BL0 HNAA HNAA H 0 0 N N N -4.362 -0.967 16.665 4.962 -0.300 0.292 HNAA BL0 23 # # 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 BL0 CA1 NA1 SING N N 1 BL0 CA1 HA1 SING N N 2 BL0 CA1 HA1A SING N N 3 BL0 CA1 HA1B SING N N 4 BL0 NA1 CA3 SING N N 5 BL0 CA2 NA1 SING N N 6 BL0 CA2 HA2 SING N N 7 BL0 CA2 HA2A SING N N 8 BL0 CA2 HA2B SING N N 9 BL0 CA3 NA2 DOUB Y N 10 BL0 CA3 SA1 SING Y N 11 BL0 SA1 CA4 SING Y N 12 BL0 NA2 NA3 SING Y N 13 BL0 NA3 CA4 DOUB Y N 14 BL0 CA5 CA4 SING N N 15 BL0 CA5 SA2 SING N N 16 BL0 CA5 HA5 SING N N 17 BL0 CA5 HA5A SING N N 18 BL0 SA2 OA1 DOUB N N 19 BL0 SA2 OA2 DOUB N N 20 BL0 NA4 SA2 SING N N 21 BL0 NA4 HNA4 SING N N 22 BL0 NA4 HNAA SING N N 23 # # 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 BL0 SMILES ACDLabs 10.04 "O=S(=O)(N)Cc1nnc(s1)N(C)C" BL0 SMILES_CANONICAL CACTVS 3.341 "CN(C)c1sc(C[S](N)(=O)=O)nn1" BL0 SMILES CACTVS 3.341 "CN(C)c1sc(C[S](N)(=O)=O)nn1" BL0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1nnc(s1)CS(=O)(=O)N" BL0 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1nnc(s1)CS(=O)(=O)N" BL0 InChI InChI 1.03 "InChI=1S/C5H10N4O2S2/c1-9(2)5-8-7-4(12-5)3-13(6,10)11/h3H2,1-2H3,(H2,6,10,11)" BL0 InChIKey InChI 1.03 HZGQWVQLUYIYQA-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 BL0 "SYSTEMATIC NAME" ACDLabs 10.04 "1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide" BL0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5-dimethylamino-1,3,4-thiadiazol-2-yl)methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BL0 "Create component" 2007-12-11 RCSB BL0 "Modify descriptor" 2011-06-04 RCSB BL0 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BL0 _pdbx_chem_comp_synonyms.name "2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##