data_5LL # _chem_comp.id 5LL _chem_comp.name "5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-20 _chem_comp.pdbx_modified_date 2016-10-14 _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 232.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LL _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 5E93 _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 5LL C4 C1 C 0 1 N N N -5.326 14.404 -13.227 2.651 -1.281 0.063 C4 5LL 1 5LL C5 C2 C 0 1 N N N -6.177 14.158 -12.171 1.383 -0.543 -0.044 C5 5LL 2 5LL C6 C3 C 0 1 N N N -6.831 12.852 -12.236 1.465 0.925 -0.114 C6 5LL 3 5LL N1 N1 N 0 1 N N N -6.532 12.017 -13.218 2.686 1.498 -0.076 N1 5LL 4 5LL N3 N2 N 0 1 N N N -5.238 13.591 -14.295 3.800 -0.576 0.090 N3 5LL 5 5LL CAA C4 C 0 1 Y N N -7.849 19.020 -9.884 -4.724 -0.897 -0.158 CAA 5LL 6 5LL CAB C5 C 0 1 Y N N -8.945 19.588 -9.222 -5.599 0.183 0.007 CAB 5LL 7 5LL CAC C6 C 0 1 Y N N -9.652 18.529 -8.721 -4.842 1.285 0.221 CAC 5LL 8 5LL OAD O1 O 0 1 Y N N -9.068 17.304 -9.079 -3.548 0.940 0.196 OAD 5LL 9 5LL CAE C7 C 0 1 Y N N -8.097 17.671 -9.829 -3.442 -0.387 -0.034 CAE 5LL 10 5LL CAF C8 C 0 1 N N N -7.169 16.783 -10.344 -2.243 -1.120 -0.128 CAF 5LL 11 5LL CAG C9 C 0 1 N N N -7.305 15.489 -10.343 -1.031 -0.480 0.016 CAG 5LL 12 5LL CAH C10 C 0 1 N N N -6.074 15.027 -10.946 0.155 -1.205 -0.077 CAH 5LL 13 5LL O4 O2 O 0 1 N N N -4.649 15.537 -13.260 2.662 -2.497 0.130 O4 5LL 14 5LL C2 C11 C 0 1 N N N -5.786 12.370 -14.236 3.802 0.763 0.021 C2 5LL 15 5LL O2 O3 O 0 1 N N N -5.408 11.607 -15.134 4.872 1.340 0.050 O2 5LL 16 5LL O6 O4 O 0 1 N N N -7.639 12.502 -11.335 0.459 1.603 -0.203 O6 5LL 17 5LL H2 H2 H 0 1 N N N -6.888 11.083 -13.182 2.757 2.464 -0.122 H2 5LL 18 5LL H3 H3 H 0 1 N N N -4.769 13.895 -15.124 4.645 -1.048 0.160 H3 5LL 19 5LL H4 H4 H 0 1 N N N -7.006 19.525 -10.333 -4.995 -1.926 -0.341 H4 5LL 20 5LL H5 H5 H 0 1 N N N -9.181 20.638 -9.127 -6.678 0.145 -0.029 H5 5LL 21 5LL H6 H6 H 0 1 N N N -10.547 18.624 -8.125 -5.221 2.283 0.384 H6 5LL 22 5LL H7 H7 H 0 1 N N N -6.269 17.193 -10.777 -2.274 -2.183 -0.315 H7 5LL 23 5LL H9 H9 H 0 1 N N N -8.136 14.902 -9.980 -1.000 0.583 0.203 H9 5LL 24 5LL H11 H11 H 0 1 N N N -5.114 15.296 -10.532 0.124 -2.280 -0.176 H11 5LL 25 # 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 5LL O2 C2 DOUB N N 1 5LL N3 C2 SING N N 2 5LL N3 C4 SING N N 3 5LL C2 N1 SING N N 4 5LL O4 C4 DOUB N N 5 5LL C4 C5 SING N N 6 5LL N1 C6 SING N N 7 5LL C6 C5 SING N N 8 5LL C6 O6 DOUB N N 9 5LL C5 CAH DOUB N N 10 5LL CAH CAG SING N N 11 5LL CAF CAG DOUB N E 12 5LL CAF CAE SING N N 13 5LL CAA CAE DOUB Y N 14 5LL CAA CAB SING Y N 15 5LL CAE OAD SING Y N 16 5LL CAB CAC DOUB Y N 17 5LL OAD CAC SING Y N 18 5LL N1 H2 SING N N 19 5LL N3 H3 SING N N 20 5LL CAA H4 SING N N 21 5LL CAB H5 SING N N 22 5LL CAC H6 SING N N 23 5LL CAF H7 SING N N 24 5LL CAG H9 SING N N 25 5LL CAH H11 SING N N 26 # 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 5LL InChI InChI 1.03 "InChI=1S/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+" 5LL InChIKey InChI 1.03 PRGJOMANJQAXIH-HNQUOIGGSA-N 5LL SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)C(=C/C=C/c2occc2)C(=O)N1" 5LL SMILES CACTVS 3.385 "O=C1NC(=O)C(=CC=Cc2occc2)C(=O)N1" 5LL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(oc1)/C=C/C=C2C(=O)NC(=O)NC2=O" 5LL SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(oc1)C=CC=C2C(=O)NC(=O)NC2=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 5LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[(~{E})-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5LL "Create component" 2015-10-20 RCSB 5LL "Initial release" 2016-10-19 RCSB #