data_5LM # _chem_comp.id 5LM _chem_comp.name "5-[(E)-3-thiophen-2-ylprop-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 O3 S" _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 248.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LM _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 5EA9 _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 5LM CAQ C1 C 0 1 Y N N 25.145 19.247 -10.585 4.411 -1.172 -0.183 CAQ 5LM 1 5LM CAP C2 C 0 1 Y N N 24.105 19.933 -9.987 5.431 -0.263 -0.064 CAP 5LM 2 5LM CAO C3 C 0 1 Y N N 23.313 19.125 -9.216 5.046 1.004 0.148 CAO 5LM 3 5LM SAN S1 S 0 1 Y N N 23.875 17.509 -9.238 3.345 1.124 0.211 SAN 5LM 4 5LM CAM C4 C 0 1 Y N N 25.102 17.926 -10.259 3.164 -0.604 -0.061 CAM 5LM 5 5LM CAL C5 C 0 1 N N N 26.046 16.966 -10.727 1.940 -1.295 -0.140 CAL 5LM 6 5LM CAK C6 C 0 1 N N N 26.005 15.659 -10.502 0.751 -0.610 -0.000 CAK 5LM 7 5LM CAJ C7 C 0 1 N N N 27.224 15.057 -11.096 -0.459 -1.293 -0.078 CAJ 5LM 8 5LM CAE C8 C 0 1 N N N 27.269 14.186 -12.329 -1.664 -0.587 -0.047 CAE 5LM 9 5LM CAF C9 C 0 1 N N N 28.206 14.502 -13.354 -2.955 -1.278 0.088 CAF 5LM 10 5LM OAG O1 O 0 1 N N N 28.922 15.566 -13.362 -3.008 -2.490 0.177 OAG 5LM 11 5LM NAA N1 N 0 1 N N N 28.334 13.678 -14.398 -4.079 -0.532 0.111 NAA 5LM 12 5LM CAB C10 C 0 1 N N N 27.704 12.480 -14.438 -4.034 0.804 0.013 CAB 5LM 13 5LM OAH O2 O 0 1 N N N 28.004 11.710 -15.347 -5.082 1.419 0.040 OAH 5LM 14 5LM NAC N2 N 0 1 N N N 26.795 12.095 -13.509 -2.894 1.497 -0.112 NAC 5LM 15 5LM CAD C11 C 0 1 N N N 26.551 12.887 -12.460 -1.694 0.881 -0.142 CAD 5LM 16 5LM OAI O3 O 0 1 N N N 25.631 12.521 -11.592 -0.665 1.521 -0.256 OAI 5LM 17 5LM H1 H1 H 0 1 N N N 25.890 19.697 -11.224 4.570 -2.225 -0.359 H1 5LM 18 5LM H2 H2 H 0 1 N N N 23.935 20.992 -10.114 6.471 -0.548 -0.135 H2 5LM 19 5LM H3 H3 H 0 1 N N N 22.447 19.463 -8.666 5.722 1.837 0.265 H3 5LM 20 5LM H4 H4 H 0 1 N N N 26.870 17.336 -11.319 1.932 -2.362 -0.309 H4 5LM 21 5LM H6 H6 H 0 1 N N N 25.223 15.128 -9.979 0.759 0.456 0.169 H6 5LM 22 5LM H8 H8 H 0 1 N N N 28.163 15.260 -10.603 -0.467 -2.370 -0.163 H8 5LM 23 5LM H11 H11 H 0 1 N N N 28.909 13.953 -15.169 -4.938 -0.973 0.199 H11 5LM 24 5LM H12 H12 H 0 1 N N N 26.311 11.226 -13.608 -2.931 2.464 -0.177 H12 5LM 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 5LM OAH CAB DOUB N N 1 5LM CAB NAA SING N N 2 5LM CAB NAC SING N N 3 5LM NAA CAF SING N N 4 5LM NAC CAD SING N N 5 5LM OAG CAF DOUB N N 6 5LM CAF CAE SING N N 7 5LM CAD CAE SING N N 8 5LM CAD OAI DOUB N N 9 5LM CAE CAJ DOUB N N 10 5LM CAJ CAK SING N N 11 5LM CAL CAK DOUB N E 12 5LM CAL CAM SING N N 13 5LM CAQ CAM DOUB Y N 14 5LM CAQ CAP SING Y N 15 5LM CAM SAN SING Y N 16 5LM CAP CAO DOUB Y N 17 5LM SAN CAO SING Y N 18 5LM CAQ H1 SING N N 19 5LM CAP H2 SING N N 20 5LM CAO H3 SING N N 21 5LM CAL H4 SING N N 22 5LM CAK H6 SING N N 23 5LM CAJ H8 SING N N 24 5LM NAA H11 SING N N 25 5LM NAC H12 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 5LM InChI InChI 1.03 "InChI=1S/C11H8N2O3S/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+" 5LM InChIKey InChI 1.03 XVDGTYMDHFXORY-HNQUOIGGSA-N 5LM SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)C(=C/C=C/c2sccc2)C(=O)N1" 5LM SMILES CACTVS 3.385 "O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1" 5LM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(sc1)/C=C/C=C2C(=O)NC(=O)NC2=O" 5LM SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(sc1)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 5LM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[(~{E})-3-thiophen-2-ylprop-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 5LM "Create component" 2015-10-20 RCSB 5LM "Initial release" 2016-10-19 RCSB #