data_45J # _chem_comp.id 45J _chem_comp.name "4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 B Cl N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _chem_comp.pdbx_modified_date 2016-02-12 _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 200.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4Y37 _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 45J C4 C1 C 0 1 Y N N 19.639 9.159 175.648 1.370 -2.567 0.002 C4 45J 1 45J C5 C2 C 0 1 Y N N 18.760 11.003 174.212 1.040 -0.074 0.001 C5 45J 2 45J N1 N1 N 0 1 N N N 16.131 11.278 173.287 -1.524 1.186 -0.001 N1 45J 3 45J CL CL1 CL 0 0 N N N 15.213 9.116 174.404 -2.889 -1.042 0.000 CL 45J 4 45J C1 C3 C 0 1 N N N 16.444 10.269 174.038 -1.429 -0.103 0.002 C1 45J 5 45J C2 C4 C 0 1 Y N N 17.784 10.053 174.567 -0.137 -0.811 -0.000 C2 45J 6 45J S S1 S 0 1 Y N N 20.283 10.561 174.898 2.422 -1.162 -0.002 S 45J 7 45J C3 C5 C 0 1 Y N N 18.302 9.004 175.394 0.098 -2.195 -0.001 C3 45J 8 45J B B1 B 0 1 N N N 18.364 12.122 173.380 0.977 1.352 0.001 B 45J 9 45J O O1 O 0 1 N N N 19.211 13.116 173.015 2.161 2.135 0.002 O 45J 10 45J N N2 N 0 1 N N N 17.042 12.194 172.952 -0.389 2.006 0.001 N 45J 11 45J H1 H1 H 0 1 N N N 20.221 8.477 176.251 1.712 -3.592 0.002 H1 45J 12 45J H2 H2 H 0 1 N N N 17.707 8.186 175.773 -0.708 -2.914 -0.002 H2 45J 13 45J H3 H3 H 0 1 N N N 20.075 12.944 173.372 2.002 3.089 0.002 H3 45J 14 45J C6 C6 C 0 1 N N N ? ? ? -0.519 3.465 -0.002 C6 45J 15 45J H4 H4 H 0 1 N N N ? ? ? -1.575 3.736 -0.005 H4 45J 16 45J H5 H5 H 0 1 N N N ? ? ? -0.042 3.875 0.888 H5 45J 17 45J H6 H6 H 0 1 N N N ? ? ? -0.038 3.871 -0.892 H6 45J 18 # 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 45J N N1 SING N N 1 45J N B SING N N 2 45J O B SING N N 3 45J N1 C1 DOUB N N 4 45J B C5 SING N N 5 45J C1 CL SING N N 6 45J C1 C2 SING N N 7 45J C5 C2 DOUB Y N 8 45J C5 S SING Y N 9 45J C2 C3 SING Y N 10 45J S C4 SING Y N 11 45J C3 C4 DOUB Y N 12 45J C4 H1 SING N N 13 45J C3 H2 SING N N 14 45J O H3 SING N N 15 45J N C6 SING N N 16 45J C6 H4 SING N N 17 45J C6 H5 SING N N 18 45J C6 H6 SING N N 19 # 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 45J SMILES ACDLabs 12.01 "ClC1=NN(B(O)c2sccc12)C" 45J InChI InChI 1.03 "InChI=1S/C6H6BClN2OS/c1-10-7(11)5-4(2-3-12-5)6(8)9-10/h2-3,11H,1H3" 45J InChIKey InChI 1.03 UKYMGRYWPUJEOD-UHFFFAOYSA-N 45J SMILES_CANONICAL CACTVS 3.385 "CN1N=C(Cl)c2ccsc2B1O" 45J SMILES CACTVS 3.385 "CN1N=C(Cl)c2ccsc2B1O" 45J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "B1(c2c(ccs2)C(=NN1C)Cl)O" 45J SMILES "OpenEye OEToolkits" 1.9.2 "B1(c2c(ccs2)C(=NN1C)Cl)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 45J "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol" 45J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-chloranyl-2-methyl-1-oxidanyl-thieno[2,3-d][1,2,3]diazaborinine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45J "Create component" 2015-02-10 EBI 45J "Initial release" 2016-02-17 RCSB #