data_LWG # _chem_comp.id LWG _chem_comp.name "6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H4 Cl2 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 2009-09-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 271.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LWG _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 3JYA _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 LWG C1 C1 C 0 1 N N N 9.029 81.360 -1.234 2.826 -1.384 -0.001 C1 LWG 1 LWG N1 N1 N 0 1 N N N 9.922 81.314 -0.200 3.777 -0.428 -0.001 N1 LWG 2 LWG O1 O1 O 0 1 N N N 9.272 81.103 -2.403 3.132 -2.565 0.004 O1 LWG 3 LWG S1 S1 S 0 1 Y N N 6.406 81.931 -1.740 -0.003 -1.957 -0.001 S1 LWG 4 LWG CL1 CL1 CL 0 0 N N N 3.344 82.602 -2.074 -3.398 -1.908 -0.000 CL1 LWG 5 LWG C2 C2 C 0 1 N N N 9.600 81.615 1.101 3.423 0.882 -0.001 C2 LWG 6 LWG N2 N2 N 0 1 N N N 8.450 81.985 1.572 2.181 1.257 -0.001 N2 LWG 7 LWG CL2 CL2 CL 0 0 N N N 6.349 82.848 3.426 -0.010 3.337 0.000 CL2 LWG 8 LWG C3 C3 C 0 1 Y N N 7.477 82.059 0.570 1.160 0.356 -0.001 C3 LWG 9 LWG C4 C4 C 0 1 Y N N 7.773 81.758 -0.734 1.460 -0.988 -0.001 C4 LWG 10 LWG C5 C5 C 0 1 Y N N 5.425 82.398 -0.413 -1.044 -0.543 -0.000 C5 LWG 11 LWG C6 C6 C 0 1 Y N N 4.092 82.702 -0.517 -2.445 -0.457 0.000 C6 LWG 12 LWG C7 C7 C 0 1 Y N N 3.434 83.062 0.636 -3.066 0.769 0.001 C7 LWG 13 LWG C8 C8 C 0 1 Y N N 4.107 83.113 1.841 -2.312 1.934 0.001 C8 LWG 14 LWG C9 C9 C 0 1 Y N N 5.445 82.800 1.938 -0.941 1.872 0.000 C9 LWG 15 LWG C10 C10 C 0 1 Y N N 6.126 82.431 0.789 -0.284 0.622 -0.000 C10 LWG 16 LWG HN1 HN1 H 0 1 N N N 10.864 81.046 -0.402 4.715 -0.677 -0.001 HN1 LWG 17 LWG H2 H2 H 0 1 N N N 10.403 81.534 1.819 4.197 1.635 -0.001 H2 LWG 18 LWG H7 H7 H 0 1 N N N 2.383 83.307 0.599 -4.145 0.826 0.001 H7 LWG 19 LWG H8 H8 H 0 1 N N N 3.570 83.406 2.731 -2.806 2.895 0.001 H8 LWG 20 # 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 LWG O1 C1 DOUB N N 1 LWG C1 C4 SING N N 2 LWG C1 N1 SING N N 3 LWG N1 C2 SING N N 4 LWG N1 HN1 SING N N 5 LWG S1 C4 SING Y N 6 LWG S1 C5 SING Y N 7 LWG CL1 C6 SING N N 8 LWG C2 N2 DOUB N N 9 LWG C2 H2 SING N N 10 LWG C3 N2 SING N N 11 LWG C9 CL2 SING N N 12 LWG C4 C3 DOUB Y N 13 LWG C3 C10 SING Y N 14 LWG C6 C5 SING Y N 15 LWG C5 C10 DOUB Y N 16 LWG C6 C7 DOUB Y N 17 LWG C7 C8 SING Y N 18 LWG C7 H7 SING N N 19 LWG C8 C9 DOUB Y N 20 LWG C8 H8 SING N N 21 LWG C10 C9 SING Y N 22 # 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 LWG SMILES ACDLabs 11.02 "Clc2c3sc1c(N=CNC1=O)c3c(Cl)cc2" LWG SMILES_CANONICAL CACTVS 3.352 "Clc1ccc(Cl)c2c1sc3C(=O)NC=Nc23" LWG SMILES CACTVS 3.352 "Clc1ccc(Cl)c2c1sc3C(=O)NC=Nc23" LWG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1Cl)c3c(s2)C(=O)NC=N3)Cl" LWG SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c2c(c1Cl)c3c(s2)C(=O)NC=N3)Cl" LWG InChI InChI 1.03 "InChI=1S/C10H4Cl2N2OS/c11-4-1-2-5(12)8-6(4)7-9(16-8)10(15)14-3-13-7/h1-3H,(H,13,14,15)" LWG InChIKey InChI 1.03 DJUSDFVEBBYFFL-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 LWG "SYSTEMATIC NAME" ACDLabs 11.02 "6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one" LWG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6,9-dichloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LWG "Create component" 2009-09-22 RCSB LWG "Modify aromatic_flag" 2011-06-04 RCSB LWG "Modify descriptor" 2011-06-04 RCSB #