data_CJ3 # _chem_comp.id CJ3 _chem_comp.name "1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 B N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2015-12-04 _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 205.045 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJ3 _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 5CG2 _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 CJ3 B1X B1 B 0 1 N N N -8.842 -42.513 9.267 -0.226 -0.688 -0.448 B1X CJ3 1 CJ3 C4X C1 C 0 1 Y N N -8.280 -43.873 8.964 1.305 -0.473 -0.124 C4X CJ3 2 CJ3 C5X C2 C 0 1 Y N N -7.273 -44.429 9.752 2.171 -1.523 0.127 C5X CJ3 3 CJ3 C6X C3 C 0 1 Y N N -6.711 -45.655 9.424 3.496 -1.252 0.407 C6X CJ3 4 CJ3 C7X C4 C 0 1 Y N N -7.203 -46.351 8.320 3.954 0.058 0.438 C7X CJ3 5 CJ3 C8X C5 C 0 1 Y N N -8.240 -45.855 7.541 3.105 1.113 0.190 C8X CJ3 6 CJ3 C1X C6 C 0 1 Y N N -8.777 -44.603 7.868 1.760 0.865 -0.100 C1X CJ3 7 CJ3 C2X C7 C 0 1 N N N -9.774 -44.050 7.035 0.822 1.950 -0.380 C2X CJ3 8 CJ3 N1X N1 N 0 1 N N N -10.361 -42.864 7.269 -0.461 1.796 -0.433 N1X CJ3 9 CJ3 N2X N2 N 0 1 N N N -9.939 -42.024 8.299 -1.085 0.557 -0.218 N2X CJ3 10 CJ3 C3X C8 C 0 1 N N N -10.653 -40.777 8.430 -2.371 0.467 0.177 C3X CJ3 11 CJ3 N3X N3 N 0 1 N N N -11.811 -40.568 7.586 -3.094 1.586 0.377 N3X CJ3 12 CJ3 S1X S1 S 0 1 N N N -10.221 -39.588 9.674 -3.084 -1.069 0.424 S1X CJ3 13 CJ3 O1X O1 O 0 1 N N N -7.859 -41.482 9.868 -0.754 -1.921 -0.915 O1X CJ3 14 CJ3 H1 H1 H 0 1 N N N -6.926 -43.900 10.627 1.815 -2.542 0.104 H1 CJ3 15 CJ3 H2 H2 H 0 1 N N N -5.905 -46.064 10.015 4.180 -2.065 0.603 H2 CJ3 16 CJ3 H3 H3 H 0 1 N N N -6.764 -47.304 8.063 4.993 0.253 0.661 H3 CJ3 17 CJ3 H4 H4 H 0 1 N N N -8.623 -46.420 6.704 3.476 2.127 0.218 H4 CJ3 18 CJ3 H5 H5 H 0 1 N N N -10.081 -44.610 6.164 1.224 2.938 -0.550 H5 CJ3 19 CJ3 H6 H6 H 0 1 N N N -12.373 -39.749 7.702 -2.690 2.457 0.237 H6 CJ3 20 CJ3 H7 H7 H 0 1 N N N -12.048 -41.242 6.887 -4.019 1.521 0.662 H7 CJ3 21 CJ3 H8 H8 H 0 1 N N N -7.245 -41.926 10.441 -1.708 -1.906 -1.071 H8 CJ3 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 CJ3 C2X N1X DOUB N N 1 CJ3 C2X C1X SING N N 2 CJ3 N1X N2X SING N N 3 CJ3 C8X C1X SING Y N 4 CJ3 C8X C7X DOUB Y N 5 CJ3 N3X C3X SING N N 6 CJ3 C1X C4X DOUB Y N 7 CJ3 N2X C3X SING N N 8 CJ3 N2X B1X SING N N 9 CJ3 C7X C6X SING Y N 10 CJ3 C3X S1X DOUB N N 11 CJ3 C4X B1X SING N N 12 CJ3 C4X C5X SING Y N 13 CJ3 B1X O1X SING N N 14 CJ3 C6X C5X DOUB Y N 15 CJ3 C5X H1 SING N N 16 CJ3 C6X H2 SING N N 17 CJ3 C7X H3 SING N N 18 CJ3 C8X H4 SING N N 19 CJ3 C2X H5 SING N N 20 CJ3 N3X H6 SING N N 21 CJ3 N3X H7 SING N N 22 CJ3 O1X H8 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 CJ3 SMILES ACDLabs 12.01 "B2(O)c1ccccc1C=NN2C(=S)N" CJ3 InChI InChI 1.03 "InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)" CJ3 InChIKey InChI 1.03 TVUCBNKINJLIPR-UHFFFAOYSA-N CJ3 SMILES_CANONICAL CACTVS 3.385 "NC(=S)N1N=Cc2ccccc2B1O" CJ3 SMILES CACTVS 3.385 "NC(=S)N1N=Cc2ccccc2B1O" CJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "B1(c2ccccc2C=NN1C(=S)N)O" CJ3 SMILES "OpenEye OEToolkits" 1.9.2 "B1(c2ccccc2C=NN1C(=S)N)O" # 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 CJ3 "SYSTEMATIC NAME" ACDLabs 12.01 "1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide" CJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-oxidanyl-2,3,1-benzodiazaborinine-2-carbothioamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJ3 "Create component" 2015-07-09 RCSB CJ3 "Initial release" 2015-12-09 RCSB #