data_MZH # _chem_comp.id MZH _chem_comp.name "1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-24 _chem_comp.pdbx_modified_date 2012-01-13 _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 240.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZH _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 3PJJ _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 MZH N1 N1 N 0 1 N N N 19.725 -0.049 40.362 -1.974 0.100 0.393 N1 MZH 1 MZH C1 C1 C 0 1 N N N 19.369 -1.221 40.932 -3.023 0.910 0.205 C1 MZH 2 MZH O1 O1 O 0 1 N N N 20.051 -2.231 40.981 -3.058 2.090 0.483 O1 MZH 3 MZH O2 O2 O 0 1 N N N 22.734 -2.231 36.339 1.362 -2.061 -0.086 O2 MZH 4 MZH C2 C2 C 0 1 N N N 18.001 -1.074 41.484 -4.158 0.120 -0.409 C2 MZH 5 MZH N2 N2 N 0 1 N N N 23.060 -0.049 36.958 1.972 0.101 -0.389 N2 MZH 6 MZH C3 C3 C 0 1 N N N 17.603 0.185 41.219 -3.577 -1.302 -0.544 C3 MZH 7 MZH C4 C4 C 0 1 N N N 18.716 0.845 40.499 -2.174 -1.166 0.007 C4 MZH 8 MZH O3 O3 O 0 1 N N N 18.713 1.996 40.097 -1.361 -2.061 0.086 O3 MZH 9 MZH C5 C5 C 0 1 N N N 21.013 0.215 39.701 -0.708 0.563 0.968 C5 MZH 10 MZH O4 O4 O 0 1 N N N 21.392 0.215 38.660 -0.001 1.341 0.001 O4 MZH 11 MZH C6 C6 C 0 1 N N N 23.416 -1.221 36.388 2.175 -1.165 -0.007 C6 MZH 12 MZH C7 C7 C 0 1 N N N 24.784 -1.074 35.836 3.579 -1.301 0.541 C7 MZH 13 MZH O5 O5 O 0 1 N N N 24.072 1.996 37.223 3.057 2.090 -0.484 O5 MZH 14 MZH C8 C8 C 0 1 N N N 25.182 0.185 36.101 4.158 0.122 0.408 C8 MZH 15 MZH C9 C9 C 0 1 N N N 24.069 0.845 36.821 3.023 0.911 -0.207 C9 MZH 16 MZH C10 C10 C 0 1 N N N 21.772 0.215 37.619 0.707 0.563 -0.966 C10 MZH 17 MZH H2 H2 H 0 1 N N N 17.321 -1.794 41.005 -5.025 0.119 0.252 H2 MZH 18 MZH H3 H3 H 0 1 N N N 16.701 0.172 40.590 -4.155 -2.011 0.048 H3 MZH 19 MZH H5 H5 H 0 1 N N N 21.248 1.235 40.039 -0.910 1.173 1.848 H5 MZH 20 MZH H5A H5A H 0 1 N N N 21.685 -0.500 40.198 -0.103 -0.298 1.255 H5A MZH 21 MZH H7 H7 H 0 1 N N N 25.464 -1.794 36.315 3.554 -1.609 1.587 H7 MZH 22 MZH H8 H8 H 0 1 N N N 26.084 0.172 36.730 4.422 0.522 1.386 H8 MZH 23 MZH H10 H10 H 0 1 N N N 21.537 1.235 37.281 0.910 1.173 -1.846 H10 MZH 24 MZH H10A H10A H 0 0 N N N 21.100 -0.500 37.122 0.103 -0.298 -1.253 H10A MZH 25 MZH H9 H9 H 0 1 N N N 18.011 -1.246 42.570 -4.422 0.525 -1.386 H9 MZH 26 MZH H101 H101 H 0 0 N N N 17.389 0.719 42.156 -3.552 -1.608 -1.590 H101 MZH 27 MZH H11 H11 H 0 1 N N N 24.774 -1.246 34.750 4.156 -2.009 -0.054 H11 MZH 28 MZH H12 H12 H 0 1 N N N 25.396 0.719 35.164 5.024 0.122 -0.254 H12 MZH 29 # 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 MZH N1 C4 SING N N 1 MZH N1 C1 SING N N 2 MZH C1 O1 DOUB N N 3 MZH C1 C2 SING N N 4 MZH O2 C6 DOUB N N 5 MZH C2 H2 SING N N 6 MZH N2 C10 SING N N 7 MZH C3 C2 SING N N 8 MZH C3 H3 SING N N 9 MZH C4 C3 SING N N 10 MZH O3 C4 DOUB N N 11 MZH C5 N1 SING N N 12 MZH C5 H5 SING N N 13 MZH C5 H5A SING N N 14 MZH O4 C5 SING N N 15 MZH C6 N2 SING N N 16 MZH C7 C6 SING N N 17 MZH C7 C8 SING N N 18 MZH C7 H7 SING N N 19 MZH C8 C9 SING N N 20 MZH C8 H8 SING N N 21 MZH C9 N2 SING N N 22 MZH C9 O5 DOUB N N 23 MZH C10 O4 SING N N 24 MZH C10 H10 SING N N 25 MZH C10 H10A SING N N 26 MZH C2 H9 SING N N 27 MZH C3 H101 SING N N 28 MZH C7 H11 SING N N 29 MZH C8 H12 SING N N 30 # 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 MZH SMILES ACDLabs 12.01 "O=C1N(C(=O)CC1)COCN2C(=O)CCC2=O" MZH InChI InChI 1.03 "InChI=1S/C10H12N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-6H2" MZH InChIKey InChI 1.03 QIKFOEHAAPDKRH-UHFFFAOYSA-N MZH SMILES_CANONICAL CACTVS 3.370 "O=C1CCC(=O)N1COCN2C(=O)CCC2=O" MZH SMILES CACTVS 3.370 "O=C1CCC(=O)N1COCN2C(=O)CCC2=O" MZH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC(=O)N(C1=O)COCN2C(=O)CCC2=O" MZH SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(=O)N(C1=O)COCN2C(=O)CCC2=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 MZH "SYSTEMATIC NAME" ACDLabs 12.01 "1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione" MZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[[2,5-bis(oxidanylidene)pyrrolidin-1-yl]methoxymethyl]pyrrolidine-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 MZH "Create component" 2011-02-24 RCSB MZH "Modify formula" 2011-12-07 RCSB #