data_8LW # _chem_comp.id 8LW _chem_comp.name "2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-10 _chem_comp.pdbx_modified_date 2017-04-28 _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 371.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LW _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 5N49 _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 8LW CAK C1 C 0 1 N N N -28.242 -7.945 26.919 -0.355 -0.006 -2.834 CAK 8LW 1 8LW CAJ C2 C 0 1 Y N N -26.945 -7.471 26.299 -1.265 0.001 -1.633 CAJ 8LW 2 8LW CAI C3 C 0 1 Y N N -26.759 -6.177 25.824 -2.634 -0.002 -1.807 CAI 8LW 3 8LW CAH C4 C 0 1 Y N N -25.512 -5.804 25.319 -3.472 -0.001 -0.702 CAH 8LW 4 8LW NAF N1 N 0 1 N N N -25.074 -4.676 24.783 -4.859 -0.003 -0.555 NAF 8LW 5 8LW CAG C5 C 0 1 N N N -25.904 -3.457 24.635 -5.837 -0.009 -1.645 CAG 8LW 6 8LW CAD C6 C 0 1 N N N -23.795 -4.802 24.431 -5.145 -0.000 0.761 CAD 8LW 7 8LW OAE O1 O 0 1 N N N -23.089 -3.940 23.899 -6.266 -0.002 1.234 OAE 8LW 8 8LW NAB N2 N 0 1 N N N -23.414 -6.077 24.735 -4.003 0.004 1.474 NAB 8LW 9 8LW CAC C7 C 0 1 N N N -22.088 -6.654 24.475 -3.905 0.008 2.935 CAC 8LW 10 8LW CAA C8 C 0 1 Y N N -24.473 -6.727 25.264 -2.931 0.004 0.585 CAA 8LW 11 8LW CBB C9 C 0 1 Y N N -24.649 -8.033 25.743 -1.555 0.008 0.756 CBB 8LW 12 8LW CAL C10 C 0 1 Y N N -25.891 -8.378 26.300 -0.723 0.006 -0.353 CAL 8LW 13 8LW NAM N3 N 0 1 N N N -26.032 -9.737 26.713 0.669 0.004 -0.182 NAM 8LW 14 8LW CAN C11 C 0 1 N N N -26.779 -10.645 25.930 1.315 1.183 -0.104 CAN 8LW 15 8LW OAO O2 O 0 1 N N N -27.346 -10.277 24.880 0.688 2.222 -0.181 OAO 8LW 16 8LW CAP C12 C 0 1 Y N N -26.885 -12.005 26.362 2.774 1.221 0.074 CAP 8LW 17 8LW CAY C13 C 0 1 Y N N -26.148 -12.417 27.520 3.479 -0.001 0.161 CAY 8LW 18 8LW CAQ C14 C 0 1 Y N N -27.626 -12.946 25.608 3.479 2.412 0.159 CAQ 8LW 19 8LW CAR C15 C 0 1 Y N N -27.664 -14.298 26.030 4.859 2.397 0.327 CAR 8LW 20 8LW CAS C16 C 0 1 Y N N -26.934 -14.693 27.174 5.556 1.226 0.412 CAS 8LW 21 8LW CAT C17 C 0 1 Y N N -26.191 -13.773 27.937 4.879 -0.004 0.333 CAT 8LW 22 8LW CAU C18 C 0 1 Y N N -25.509 -14.175 29.135 5.551 -1.236 0.418 CAU 8LW 23 8LW CAV C19 C 0 1 Y N N -24.774 -13.238 29.858 4.849 -2.404 0.333 CAV 8LW 24 8LW CAW C20 C 0 1 Y N N -24.719 -11.881 29.451 3.470 -2.415 0.163 CAW 8LW 25 8LW CAX C21 C 0 1 Y N N -25.401 -11.488 28.280 2.769 -1.221 0.075 CAX 8LW 26 8LW CAZ C22 C 0 1 N N N -25.334 -10.139 27.870 1.310 -1.178 -0.098 CAZ 8LW 27 8LW OBA O3 O 0 1 N N N -24.703 -9.291 28.516 0.678 -2.214 -0.169 OBA 8LW 28 8LW H1 H1 H 0 1 N N N -28.879 -8.392 26.141 -0.138 -1.036 -3.118 H1 8LW 29 8LW H2 H2 H 0 1 N N N -28.025 -8.697 27.692 -0.844 0.505 -3.663 H2 8LW 30 8LW H3 H3 H 0 1 N N N -28.764 -7.091 27.374 0.575 0.507 -2.588 H3 8LW 31 8LW H4 H4 H 0 1 N N N -27.572 -5.467 25.846 -3.052 -0.006 -2.803 H4 8LW 32 8LW H5 H5 H 0 1 N N N -26.918 -3.655 25.013 -6.077 -1.038 -1.913 H5 8LW 33 8LW H6 H6 H 0 1 N N N -25.453 -2.635 25.210 -6.743 0.504 -1.323 H6 8LW 34 8LW H7 H7 H 0 1 N N N -25.957 -3.176 23.573 -5.418 0.503 -2.512 H7 8LW 35 8LW H8 H8 H 0 1 N N N -22.067 -7.697 24.824 -4.906 0.008 3.366 H8 8LW 36 8LW H9 H9 H 0 1 N N N -21.881 -6.624 23.395 -3.367 -0.880 3.266 H9 8LW 37 8LW H10 H10 H 0 1 N N N -21.324 -6.072 25.011 -3.370 0.900 3.261 H10 8LW 38 8LW H11 H11 H 0 1 N N N -23.849 -8.756 25.685 -1.133 0.012 1.750 H11 8LW 39 8LW H12 H12 H 0 1 N N N -28.157 -12.637 24.720 2.955 3.355 0.095 H12 8LW 40 8LW H13 H13 H 0 1 N N N -28.247 -15.022 25.481 5.392 3.333 0.391 H13 8LW 41 8LW H14 H14 H 0 1 N N N -26.947 -15.731 27.471 6.628 1.244 0.542 H14 8LW 42 8LW H15 H15 H 0 1 N N N -25.566 -15.199 29.474 6.622 -1.258 0.549 H15 8LW 43 8LW H16 H16 H 0 1 N N N -24.238 -13.550 30.742 5.379 -3.343 0.400 H16 8LW 44 8LW H17 H17 H 0 1 N N N -24.163 -11.158 30.029 2.942 -3.355 0.099 H17 8LW 45 # 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 8LW OAE CAD DOUB N N 1 8LW CAD NAB SING N N 2 8LW CAD NAF SING N N 3 8LW CAC NAB SING N N 4 8LW CAG NAF SING N N 5 8LW NAB CAA SING N N 6 8LW NAF CAH SING N N 7 8LW OAO CAN DOUB N N 8 8LW CAA CAH DOUB Y N 9 8LW CAA CBB SING Y N 10 8LW CAH CAI SING Y N 11 8LW CAQ CAR DOUB Y N 12 8LW CAQ CAP SING Y N 13 8LW CBB CAL DOUB Y N 14 8LW CAI CAJ DOUB Y N 15 8LW CAN CAP SING N N 16 8LW CAN NAM SING N N 17 8LW CAR CAS SING Y N 18 8LW CAJ CAL SING Y N 19 8LW CAJ CAK SING N N 20 8LW CAL NAM SING N N 21 8LW CAP CAY DOUB Y N 22 8LW NAM CAZ SING N N 23 8LW CAS CAT DOUB Y N 24 8LW CAY CAT SING Y N 25 8LW CAY CAX SING Y N 26 8LW CAZ CAX SING N N 27 8LW CAZ OBA DOUB N N 28 8LW CAT CAU SING Y N 29 8LW CAX CAW DOUB Y N 30 8LW CAU CAV DOUB Y N 31 8LW CAW CAV SING Y N 32 8LW CAK H1 SING N N 33 8LW CAK H2 SING N N 34 8LW CAK H3 SING N N 35 8LW CAI H4 SING N N 36 8LW CAG H5 SING N N 37 8LW CAG H6 SING N N 38 8LW CAG H7 SING N N 39 8LW CAC H8 SING N N 40 8LW CAC H9 SING N N 41 8LW CAC H10 SING N N 42 8LW CBB H11 SING N N 43 8LW CAQ H12 SING N N 44 8LW CAR H13 SING N N 45 8LW CAS H14 SING N N 46 8LW CAU H15 SING N N 47 8LW CAV H16 SING N N 48 8LW CAW H17 SING N N 49 # 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 8LW InChI InChI 1.03 "InChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3" 8LW InChIKey InChI 1.03 WNTOXMAGPDYDCR-UHFFFAOYSA-N 8LW SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12" 8LW SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12" 8LW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1N3C(=O)c4cccc5c4c(ccc5)C3=O)N(C(=O)N2C)C" 8LW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1N3C(=O)c4cccc5c4c(ccc5)C3=O)N(C(=O)N2C)C" # 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 8LW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)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 8LW "Create component" 2017-02-10 EBI 8LW "Initial release" 2017-05-03 RCSB #