data_L6Y # _chem_comp.id L6Y _chem_comp.name "2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2016-01-15 _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 317.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6Y _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 5AYT _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 L6Y OAO O1 O 0 1 N N N -20.428 -0.907 -2.284 3.621 -2.326 0.659 OAO L6Y 1 L6Y CAN C1 C 0 1 N N N -21.400 -0.271 -2.712 3.136 -1.246 0.385 CAN L6Y 2 L6Y NAM N1 N 0 1 N N N -22.273 0.278 -1.843 3.903 -0.141 0.414 NAM L6Y 3 L6Y OAX O2 O 0 1 N N N -22.073 0.109 -0.449 5.269 -0.268 0.766 OAX L6Y 4 L6Y CAK C2 C 0 1 N N N -23.351 0.975 -2.281 3.421 1.081 0.119 CAK L6Y 5 L6Y OAL O3 O 0 1 N N N -24.130 1.462 -1.469 4.157 2.048 0.160 OAL L6Y 6 L6Y CAJ C3 C 0 1 Y N N -23.588 1.144 -3.642 2.007 1.253 -0.252 CAJ L6Y 7 L6Y CAI C4 C 0 1 Y N N -24.689 1.874 -4.076 1.472 2.494 -0.562 CAI L6Y 8 L6Y CAH C5 C 0 1 Y N N -24.905 2.032 -5.441 0.129 2.609 -0.905 CAH L6Y 9 L6Y CAG C6 C 0 1 Y N N -24.023 1.484 -6.362 -0.692 1.519 -0.949 CAG L6Y 10 L6Y CAF C7 C 0 1 Y N N -22.920 0.760 -5.919 -0.188 0.246 -0.643 CAF L6Y 11 L6Y CAE C8 C 0 1 Y N N -22.698 0.603 -4.553 1.171 0.114 -0.292 CAE L6Y 12 L6Y CAD C9 C 0 1 Y N N -21.603 -0.116 -4.087 1.711 -1.155 0.017 CAD L6Y 13 L6Y CAC C10 C 0 1 Y N N -20.715 -0.671 -5.000 0.892 -2.273 -0.028 CAC L6Y 14 L6Y CAB C11 C 0 1 Y N N -20.923 -0.499 -6.377 -0.447 -2.150 -0.373 CAB L6Y 15 L6Y CAA C12 C 0 1 Y N N -22.038 0.205 -6.838 -1.002 -0.913 -0.675 CAA L6Y 16 L6Y CAP C13 C 0 1 N N N -22.286 0.414 -8.201 -2.431 -0.808 -1.039 CAP L6Y 17 L6Y OAQ O4 O 0 1 N N N -22.725 1.491 -8.591 -2.803 -1.153 -2.143 OAQ L6Y 18 L6Y CAR C14 C 0 1 Y N N -21.983 -0.586 -9.128 -3.406 -0.283 -0.061 CAR L6Y 19 L6Y CAS C15 C 0 1 Y N N -22.255 -1.923 -8.878 -4.735 -0.075 -0.438 CAS L6Y 20 L6Y CAT C16 C 0 1 Y N N -21.942 -2.866 -9.859 -5.640 0.414 0.481 CAT L6Y 21 L6Y CAU C17 C 0 1 Y N N -21.375 -2.473 -11.073 -5.234 0.700 1.773 CAU L6Y 22 L6Y CAV C18 C 0 1 Y N N -21.125 -1.127 -11.313 -3.918 0.496 2.153 CAV L6Y 23 L6Y CAW C19 C 0 1 Y N N -21.429 -0.192 -10.338 -3.004 0.001 1.247 CAW L6Y 24 L6Y H1 H1 H 0 1 N N N -22.771 0.544 0.027 5.755 0.568 0.764 H1 L6Y 25 L6Y H2 H2 H 0 1 N N N -25.369 2.313 -3.361 2.099 3.373 -0.535 H2 L6Y 26 L6Y H3 H3 H 0 1 N N N -25.766 2.585 -5.787 -0.273 3.583 -1.143 H3 L6Y 27 L6Y H4 H4 H 0 1 N N N -24.192 1.619 -7.420 -1.731 1.637 -1.219 H4 L6Y 28 L6Y H5 H5 H 0 1 N N N -19.864 -1.235 -4.649 1.298 -3.246 0.207 H5 L6Y 29 L6Y H6 H6 H 0 1 N N N -20.218 -0.913 -7.083 -1.070 -3.032 -0.403 H6 L6Y 30 L6Y H7 H7 H 0 1 N N N -22.700 -2.229 -7.943 -5.053 -0.297 -1.446 H7 L6Y 31 L6Y H8 H8 H 0 1 N N N -22.141 -3.912 -9.677 -6.668 0.576 0.191 H8 L6Y 32 L6Y H9 H9 H 0 1 N N N -21.132 -3.212 -11.822 -5.946 1.084 2.487 H9 L6Y 33 L6Y H10 H10 H 0 1 N N N -20.697 -0.813 -12.253 -3.609 0.721 3.162 H10 L6Y 34 L6Y H11 H11 H 0 1 N N N -21.233 0.854 -10.521 -1.978 -0.157 1.544 H11 L6Y 35 # 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 L6Y CAV CAU DOUB Y N 1 L6Y CAV CAW SING Y N 2 L6Y CAU CAT SING Y N 3 L6Y CAW CAR DOUB Y N 4 L6Y CAT CAS DOUB Y N 5 L6Y CAR CAS SING Y N 6 L6Y CAR CAP SING N N 7 L6Y OAQ CAP DOUB N N 8 L6Y CAP CAA SING N N 9 L6Y CAA CAB SING Y N 10 L6Y CAA CAF DOUB Y N 11 L6Y CAB CAC DOUB Y N 12 L6Y CAG CAF SING Y N 13 L6Y CAG CAH DOUB Y N 14 L6Y CAF CAE SING Y N 15 L6Y CAH CAI SING Y N 16 L6Y CAC CAD SING Y N 17 L6Y CAE CAD DOUB Y N 18 L6Y CAE CAJ SING Y N 19 L6Y CAD CAN SING N N 20 L6Y CAI CAJ DOUB Y N 21 L6Y CAJ CAK SING N N 22 L6Y CAN OAO DOUB N N 23 L6Y CAN NAM SING N N 24 L6Y CAK NAM SING N N 25 L6Y CAK OAL DOUB N N 26 L6Y NAM OAX SING N N 27 L6Y OAX H1 SING N N 28 L6Y CAI H2 SING N N 29 L6Y CAH H3 SING N N 30 L6Y CAG H4 SING N N 31 L6Y CAC H5 SING N N 32 L6Y CAB H6 SING N N 33 L6Y CAS H7 SING N N 34 L6Y CAT H8 SING N N 35 L6Y CAU H9 SING N N 36 L6Y CAV H10 SING N N 37 L6Y CAW H11 SING N N 38 # 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 L6Y InChI InChI 1.03 "InChI=1S/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H" L6Y InChIKey InChI 1.03 AFGMHSZWGJYWFH-UHFFFAOYSA-N L6Y SMILES_CANONICAL CACTVS 3.385 "ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4" L6Y SMILES CACTVS 3.385 "ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4" L6Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)c2ccc3c4c2cccc4C(=O)N(C3=O)O" L6Y SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=O)c2ccc3c4c2cccc4C(=O)N(C3=O)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 L6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L6Y "Create component" 2015-09-08 PDBJ L6Y "Initial release" 2016-01-20 RCSB #