data_J3T # _chem_comp.id J3T _chem_comp.name "[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 B N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-18 _chem_comp.pdbx_modified_date 2020-01-31 _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 266.081 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J3T _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 6QIH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 J3T C2 C1 C 0 1 Y N N -0.917 15.619 15.294 -1.588 -0.145 0.597 C2 J3T 1 J3T C3 C2 C 0 1 Y N N -2.067 15.730 14.388 -0.900 1.045 0.760 C3 J3T 2 J3T C4 C3 C 0 1 Y N N -2.106 15.088 13.106 0.462 1.092 0.548 C4 J3T 3 J3T C6 C4 C 0 1 N N S -1.456 11.447 10.232 4.845 -0.634 -0.570 C6 J3T 4 J3T C7 C5 C 0 1 N N N -2.206 12.686 9.437 4.787 0.834 -0.221 C7 J3T 5 J3T C8 C6 C 0 1 Y N N 0.186 14.242 13.586 0.450 -1.259 0.012 C8 J3T 6 J3T C9 C7 C 0 1 Y N N -0.315 14.914 14.464 -0.913 -1.295 0.226 C9 J3T 7 J3T N1 N1 N 0 1 N N N -2.726 15.794 20.210 -6.641 0.265 -1.059 N1 J3T 8 J3T N N2 N 0 1 N N N -2.167 17.590 18.910 -5.871 -0.231 1.073 N J3T 9 J3T C C8 C 0 1 N N N -2.357 16.272 19.075 -5.611 0.055 -0.173 C J3T 10 J3T S S1 S 0 1 N N N -2.020 15.181 17.725 -3.940 0.172 -0.720 S J3T 11 J3T C1 C9 C 0 1 N N N -1.076 16.280 16.559 -3.076 -0.190 0.829 C1 J3T 12 J3T C5 C10 C 0 1 Y N N -1.010 14.352 12.755 1.146 -0.062 0.169 C5 J3T 13 J3T B B1 B 0 1 N N N -1.059 13.592 11.371 2.697 -0.014 -0.074 B J3T 14 J3T O O1 O 0 1 N N N -0.891 12.117 11.406 3.501 -1.119 -0.461 O J3T 15 J3T O1 O2 O 0 1 N N N -0.307 11.011 9.594 5.694 -1.326 0.348 O1 J3T 16 J3T O3 O3 O 0 1 N N N -2.128 13.868 10.383 3.510 1.136 0.058 O3 J3T 17 J3T O2 O4 O 0 1 N N N -2.315 12.864 8.014 5.722 1.599 -0.198 O2 J3T 18 J3T H1 H1 H 0 1 N N N -2.917 16.318 14.699 -1.432 1.938 1.054 H1 J3T 19 J3T H2 H2 H 0 1 N N N -2.959 15.182 12.451 0.997 2.022 0.675 H2 J3T 20 J3T H3 H3 H 0 1 N N N -2.176 10.654 10.484 5.210 -0.764 -1.589 H3 J3T 21 J3T H4 H4 H 0 1 N N N 1.142 13.754 13.466 0.976 -2.157 -0.277 H4 J3T 22 J3T H5 H5 H 0 1 N N N 0.523 14.761 15.128 -1.453 -2.222 0.105 H5 J3T 23 J3T H6 H6 H 0 1 N N N -2.876 16.407 20.986 -7.561 0.201 -0.758 H6 J3T 24 J3T H7 H7 H 0 1 N N N -2.863 14.809 20.317 -6.448 0.478 -1.986 H7 J3T 25 J3T H8 H8 H 0 1 N N N -2.346 18.102 19.750 -6.791 -0.295 1.374 H8 J3T 26 J3T H9 H9 H 0 1 N N N -0.085 16.499 16.984 -3.359 -1.183 1.180 H9 J3T 27 J3T H10 H10 H 0 1 N N N -1.629 17.220 16.414 -3.349 0.551 1.580 H10 J3T 28 J3T H11 H11 H 0 1 N N N 0.082 10.301 10.091 5.747 -2.279 0.193 H11 J3T 29 # # 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 J3T O2 C7 DOUB N N 1 J3T C7 C6 SING N N 2 J3T C7 O3 SING N N 3 J3T O1 C6 SING N N 4 J3T C6 O SING N N 5 J3T O3 B SING N N 6 J3T B O SING N N 7 J3T B C5 SING N N 8 J3T C5 C4 DOUB Y N 9 J3T C5 C8 SING Y N 10 J3T C4 C3 SING Y N 11 J3T C8 C9 DOUB Y N 12 J3T C3 C2 DOUB Y N 13 J3T C9 C2 SING Y N 14 J3T C2 C1 SING N N 15 J3T C1 S SING N N 16 J3T S C SING N N 17 J3T N C DOUB N N 18 J3T C N1 SING N N 19 J3T C3 H1 SING N N 20 J3T C4 H2 SING N N 21 J3T C6 H3 SING N N 22 J3T C8 H4 SING N N 23 J3T C9 H5 SING N N 24 J3T N1 H6 SING N N 25 J3T N1 H7 SING N N 26 J3T N H8 SING N N 27 J3T C1 H9 SING N N 28 J3T C1 H10 SING N N 29 J3T O1 H11 SING N N 30 # # 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 J3T InChI InChI 1.03 "InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1" J3T InChIKey InChI 1.03 OMOMPYVBIXPZLY-QMMMGPOBSA-N J3T SMILES_CANONICAL CACTVS 3.385 "NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O2" J3T SMILES CACTVS 3.385 "NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2" J3T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O2)O" J3T SMILES "OpenEye OEToolkits" 2.0.6 "B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N" # _pdbx_chem_comp_identifier.comp_id J3T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J3T "Create component" 2019-01-18 EBI J3T "Initial release" 2020-02-05 RCSB ##