data_G18 # _chem_comp.id G18 _chem_comp.name "4H-thieno[2,3-c]isoquinolin-5-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-29 _chem_comp.pdbx_modified_date 2014-09-05 _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 201.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G18 _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 4AVW _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 G18 CAO CAO C 0 1 Y N N -55.980 -43.517 15.997 0.750 0.718 0.000 CAO G18 1 G18 CAN CAN C 0 1 Y N N -55.513 -42.677 14.868 1.459 -0.498 -0.002 CAN G18 2 G18 CAH CAH C 0 1 Y N N -56.021 -42.923 13.599 2.855 -0.486 -0.000 CAH G18 3 G18 CAD CAD C 0 1 Y N N -56.971 -43.925 13.406 3.522 0.720 0.003 CAD G18 4 G18 CAF CAF C 0 1 Y N N -57.415 -44.696 14.489 2.821 1.918 0.005 CAF G18 5 G18 CAL CAL C 0 1 Y N N -56.925 -44.505 15.767 1.443 1.927 -0.003 CAL G18 6 G18 CAC CAC C 0 1 Y N N -54.964 -43.369 19.522 -2.941 1.446 -0.004 CAC G18 7 G18 CAG CAG C 0 1 Y N N -55.714 -43.918 18.482 -1.668 1.795 -0.004 CAG G18 8 G18 CAM CAM C 0 1 Y N N -55.427 -43.249 17.239 -0.732 0.686 0.000 CAM G18 9 G18 CAJ CAJ C 0 1 Y N N -54.426 -42.171 17.372 -1.366 -0.537 0.003 CAJ G18 10 G18 NAC NAC N 0 1 N N N -53.992 -41.429 16.341 -0.642 -1.718 0.007 NAC G18 11 G18 SAK SAK S 0 1 Y N N -53.910 -42.083 18.987 -3.112 -0.299 0.002 SAK G18 12 G18 CAK CAK C 0 1 N N N -54.483 -41.618 15.118 0.699 -1.753 -0.004 CAK G18 13 G18 OAB OAB O 0 1 N N N -54.086 -40.895 14.183 1.283 -2.822 -0.006 OAB G18 14 G18 HAL HAL H 0 1 N N N -57.276 -45.121 16.581 0.904 2.863 -0.006 HAL G18 15 G18 HAG HAG H 0 1 N N N -56.414 -44.733 18.593 -1.348 2.827 -0.007 HAG G18 16 G18 HAC HAC H 0 1 N N N -55.028 -43.703 20.547 -3.767 2.142 -0.006 HAC G18 17 G18 HAF HAF H 0 1 N N N -58.160 -45.460 14.320 3.361 2.854 0.007 HAF G18 18 G18 HAD HAD H 0 1 N N N -57.366 -44.108 12.418 4.602 0.733 0.004 HAD G18 19 G18 HAH HAH H 0 1 N N N -55.679 -42.336 12.759 3.408 -1.413 -0.001 HAH G18 20 G18 HAN HAN H 0 1 N N N -53.294 -40.729 16.493 -1.127 -2.558 0.009 HAN G18 21 # 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 G18 CAO CAM SING N N 1 G18 CAO CAL SING Y N 2 G18 CAO CAN DOUB Y N 3 G18 CAM CAG SING Y N 4 G18 CAM CAJ DOUB Y N 5 G18 CAG CAC DOUB Y N 6 G18 CAL CAF DOUB Y N 7 G18 CAF CAD SING Y N 8 G18 CAD CAH DOUB Y N 9 G18 CAH CAN SING Y N 10 G18 CAN CAK SING N N 11 G18 CAK OAB DOUB N N 12 G18 CAK NAC SING N N 13 G18 NAC CAJ SING N N 14 G18 CAC SAK SING Y N 15 G18 CAJ SAK SING Y N 16 G18 CAL HAL SING N N 17 G18 CAG HAG SING N N 18 G18 CAC HAC SING N N 19 G18 CAF HAF SING N N 20 G18 CAD HAD SING N N 21 G18 CAH HAH SING N N 22 G18 NAC HAN 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 G18 SMILES ACDLabs 12.01 "O=C2c3c(c1c(scc1)N2)cccc3" G18 InChI InChI 1.03 "InChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)" G18 InChIKey InChI 1.03 LQJVOLSLAFIXSV-UHFFFAOYSA-N G18 SMILES_CANONICAL CACTVS 3.385 O=C1Nc2sccc2c3ccccc13 G18 SMILES CACTVS 3.385 O=C1Nc2sccc2c3ccccc13 G18 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)-c3ccsc3NC2=O" G18 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)-c3ccsc3NC2=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 G18 "SYSTEMATIC NAME" ACDLabs 12.01 "thieno[2,3-c]isoquinolin-5(4H)-one" G18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4H-thieno[2,3-c]isoquinolin-5-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 G18 "Create component" 2012-05-29 EBI G18 "Other modification" 2012-05-30 EBI G18 "Modify descriptor" 2014-09-05 RCSB #