data_JMJ # _chem_comp.id JMJ _chem_comp.name "N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 241.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JMJ _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 5QEY _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 JMJ C13 C1 C 0 1 Y N N -24.389 17.943 9.795 5.545 0.372 0.006 C13 JMJ 1 JMJ C01 C2 C 0 1 N N N -19.869 28.081 10.072 -5.251 1.300 -0.000 C01 JMJ 2 JMJ S02 S1 S 0 1 N N N -18.690 27.038 9.225 -4.606 -0.396 -0.001 S02 JMJ 3 JMJ C03 C3 C 0 1 Y N N -19.546 25.196 9.251 -2.861 -0.156 -0.001 C03 JMJ 4 JMJ N04 N1 N 0 1 Y N N -20.344 24.726 10.203 -2.259 0.993 -0.001 N04 JMJ 5 JMJ N05 N2 N 0 1 Y N N -20.801 23.552 10.124 -0.882 0.945 -0.001 N05 JMJ 6 JMJ C06 C4 C 0 1 Y N N -20.586 22.758 9.084 -0.364 -0.243 -0.002 C06 JMJ 7 JMJ S07 S2 S 0 1 Y N N -19.467 23.746 8.000 -1.655 -1.439 0.005 S07 JMJ 8 JMJ N08 N3 N 0 1 N N N -21.155 21.467 8.960 0.999 -0.527 -0.003 N08 JMJ 9 JMJ C09 C5 C 0 1 N N N -22.458 21.169 9.514 1.897 0.478 -0.002 C09 JMJ 10 JMJ O10 O1 O 0 1 N N N -22.923 22.144 10.094 1.516 1.634 -0.001 O10 JMJ 11 JMJ C11 C6 C 0 1 Y N N -23.335 20.005 9.670 3.332 0.179 -0.003 C11 JMJ 12 JMJ C12 C7 C 0 1 Y N N -23.231 18.688 9.271 4.343 1.096 0.007 C12 JMJ 13 JMJ C14 C8 C 0 1 Y N N -25.162 18.856 10.507 5.220 -0.939 -0.004 C14 JMJ 14 JMJ O15 O2 O 0 1 Y N N -24.508 20.075 10.447 3.885 -1.052 -0.004 O15 JMJ 15 JMJ H131 H1 H 0 0 N N N -24.598 16.893 9.654 6.543 0.785 0.007 H131 JMJ 16 JMJ H013 H2 H 0 0 N N N -19.488 29.112 10.108 -6.340 1.274 -0.000 H013 JMJ 17 JMJ H011 H3 H 0 0 N N N -20.828 28.063 9.533 -4.899 1.822 0.890 H011 JMJ 18 JMJ H012 H4 H 0 0 N N N -20.018 27.709 11.096 -4.900 1.822 -0.890 H012 JMJ 19 JMJ H081 H5 H 0 0 N N N -20.648 20.750 8.482 1.302 -1.448 -0.004 H081 JMJ 20 JMJ H121 H6 H 0 0 N N N -22.433 18.272 8.674 4.238 2.171 0.014 H121 JMJ 21 JMJ H141 H7 H 0 0 N N N -26.095 18.652 11.011 5.920 -1.761 -0.011 H141 JMJ 22 # 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 JMJ S07 C06 SING Y N 1 JMJ S07 C03 SING Y N 2 JMJ N08 C06 SING N N 3 JMJ N08 C09 SING N N 4 JMJ C06 N05 DOUB Y N 5 JMJ S02 C03 SING N N 6 JMJ S02 C01 SING N N 7 JMJ C03 N04 DOUB Y N 8 JMJ C12 C11 DOUB Y N 9 JMJ C12 C13 SING Y N 10 JMJ C09 C11 SING N N 11 JMJ C09 O10 DOUB N N 12 JMJ C11 O15 SING Y N 13 JMJ C13 C14 DOUB Y N 14 JMJ N05 N04 SING Y N 15 JMJ O15 C14 SING Y N 16 JMJ C13 H131 SING N N 17 JMJ C01 H013 SING N N 18 JMJ C01 H011 SING N N 19 JMJ C01 H012 SING N N 20 JMJ N08 H081 SING N N 21 JMJ C12 H121 SING N N 22 JMJ C14 H141 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 JMJ SMILES ACDLabs 12.01 "c2coc(C(Nc1nnc(SC)s1)=O)c2" JMJ InChI InChI 1.03 "InChI=1S/C8H7N3O2S2/c1-14-8-11-10-7(15-8)9-6(12)5-3-2-4-13-5/h2-4H,1H3,(H,9,10,12)" JMJ InChIKey InChI 1.03 OEGYSMUYNKDGCN-UHFFFAOYSA-N JMJ SMILES_CANONICAL CACTVS 3.385 "CSc1sc(NC(=O)c2occc2)nn1" JMJ SMILES CACTVS 3.385 "CSc1sc(NC(=O)c2occc2)nn1" JMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CSc1nnc(s1)NC(=O)c2ccco2" JMJ SMILES "OpenEye OEToolkits" 2.0.6 "CSc1nnc(s1)NC(=O)c2ccco2" # 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 JMJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide" JMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-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 JMJ "Create component" 2018-09-11 RCSB JMJ "Initial release" 2018-10-10 RCSB #