data_ME9 # _chem_comp.id ME9 _chem_comp.name "1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-04 _chem_comp.pdbx_modified_date 2011-06-17 _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 248.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ME9 _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 3QW0 _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 ME9 OAA OAA O 0 1 N N N 9.936 -2.181 -20.008 -3.430 -2.247 0.216 OAA ME9 1 ME9 OAB OAB O 0 1 N N N 11.512 -6.272 -20.178 -3.433 2.247 0.213 OAB ME9 2 ME9 OAC OAC O 0 1 N N N 6.300 -7.585 -20.496 3.429 2.247 -0.212 OAC ME9 3 ME9 OAD OAD O 0 1 N N N 5.001 -4.520 -23.457 3.432 -2.247 -0.211 OAD ME9 4 ME9 CAE CAE C 0 1 N N N 11.275 -3.313 -18.532 -5.119 -0.673 -0.445 CAE ME9 5 ME9 CAF CAF C 0 1 N N N 11.749 -4.586 -18.566 -5.121 0.670 -0.442 CAF ME9 6 ME9 CAG CAG C 0 1 N N N 4.566 -6.083 -20.489 5.119 0.673 0.444 CAG ME9 7 ME9 CAH CAH C 0 1 N N N 4.204 -5.135 -21.373 5.119 -0.670 0.448 CAH ME9 8 ME9 CAI CAI C 0 1 N N N 8.981 -5.640 -21.799 -0.712 -0.001 -0.279 CAI ME9 9 ME9 CAJ CAJ C 0 1 N N N 8.186 -5.638 -23.130 0.714 0.001 0.276 CAJ ME9 10 ME9 CAK CAK C 0 1 N N N 9.846 -4.348 -21.724 -1.711 0.002 0.880 CAK ME9 11 ME9 CAL CAL C 0 1 N N N 7.040 -6.627 -23.121 1.712 -0.002 -0.884 CAL ME9 12 ME9 CAM CAM C 0 1 N N N 10.550 -3.166 -19.652 -3.799 -1.099 0.070 CAM ME9 13 ME9 CAN CAN C 0 1 N N N 11.307 -5.127 -19.751 -3.800 1.099 0.068 CAN ME9 14 ME9 CAO CAO C 0 1 N N N 5.652 -6.684 -21.013 3.799 1.099 -0.070 CAO ME9 15 ME9 CAP CAP C 0 1 N N N 5.045 -5.219 -22.440 3.800 -1.099 -0.069 CAP ME9 16 ME9 NAQ NAQ N 0 1 N N N 10.573 -4.245 -20.412 -3.076 0.001 0.349 NAQ ME9 17 ME9 NAR NAR N 0 1 N N N 5.929 -6.194 -22.226 3.077 -0.001 -0.353 NAR ME9 18 ME9 HAE HAE H 0 1 N N N 11.446 -2.573 -17.764 -5.927 -1.317 -0.758 HAE ME9 19 ME9 HAF HAF H 0 1 N N N 12.351 -5.075 -17.814 -5.931 1.314 -0.752 HAF ME9 20 ME9 HAG HAG H 0 1 N N N 4.084 -6.315 -19.551 5.926 1.317 0.759 HAG ME9 21 ME9 HAH HAH H 0 1 N N N 3.391 -4.433 -21.257 5.925 -1.314 0.767 HAH ME9 22 ME9 HAI HAI H 0 1 N N N 8.281 -5.666 -20.951 -0.865 0.888 -0.892 HAI ME9 23 ME9 HAIA HAIA H 0 0 N N N 9.634 -6.525 -21.760 -0.864 -0.892 -0.888 HAIA ME9 24 ME9 HAJ HAJ H 0 1 N N N 7.775 -4.630 -23.289 0.866 0.892 0.884 HAJ ME9 25 ME9 HAJA HAJA H 0 0 N N N 8.872 -5.907 -23.947 0.866 -0.888 0.888 HAJA ME9 26 ME9 HAK HAK H 0 1 N N N 10.586 -4.369 -22.538 -1.558 -0.887 1.492 HAK ME9 27 ME9 HAKA HAKA H 0 0 N N N 9.187 -3.474 -21.833 -1.558 0.893 1.489 HAKA ME9 28 ME9 HAL HAL H 0 1 N N N 6.649 -6.720 -24.145 1.560 -0.893 -1.493 HAL ME9 29 ME9 HALA HALA H 0 0 N N N 7.418 -7.597 -22.766 1.560 0.887 -1.496 HALA ME9 30 # 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 ME9 OAA CAM DOUB N N 1 ME9 OAB CAN DOUB N N 2 ME9 CAO OAC DOUB N N 3 ME9 OAD CAP DOUB N N 4 ME9 CAM CAE SING N N 5 ME9 CAF CAE DOUB N N 6 ME9 CAE HAE SING N N 7 ME9 CAN CAF SING N N 8 ME9 CAF HAF SING N N 9 ME9 CAH CAG DOUB N N 10 ME9 CAO CAG SING N N 11 ME9 CAG HAG SING N N 12 ME9 CAP CAH SING N N 13 ME9 CAH HAH SING N N 14 ME9 CAJ CAI SING N N 15 ME9 CAI CAK SING N N 16 ME9 CAI HAI SING N N 17 ME9 CAI HAIA SING N N 18 ME9 CAJ CAL SING N N 19 ME9 CAJ HAJ SING N N 20 ME9 CAJ HAJA SING N N 21 ME9 CAK NAQ SING N N 22 ME9 CAK HAK SING N N 23 ME9 CAK HAKA SING N N 24 ME9 CAL NAR SING N N 25 ME9 CAL HAL SING N N 26 ME9 CAL HALA SING N N 27 ME9 NAQ CAM SING N N 28 ME9 NAQ CAN SING N N 29 ME9 NAR CAO SING N N 30 ME9 CAP NAR SING N N 31 # 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 ME9 SMILES ACDLabs 12.01 "O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O" ME9 SMILES_CANONICAL CACTVS 3.370 "O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O" ME9 SMILES CACTVS 3.370 "O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O" ME9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=CC(=O)N(C1=O)CCCCN2C(=O)C=CC2=O" ME9 SMILES "OpenEye OEToolkits" 1.7.0 "C1=CC(=O)N(C1=O)CCCCN2C(=O)C=CC2=O" ME9 InChI InChI 1.03 "InChI=1S/C12H12N2O4/c15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18/h3-6H,1-2,7-8H2" ME9 InChIKey InChI 1.03 WXXSHAKLDCERGU-UHFFFAOYSA-N # 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 ME9 "SYSTEMATIC NAME" ACDLabs 12.01 "1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)" ME9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[4-(2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-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 ME9 "Create component" 2011-03-04 RCSB ME9 "Modify descriptor" 2011-06-04 RCSB #