data_OPP # _chem_comp.id OPP _chem_comp.name "1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 236.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JVL _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 OPP N N N 0 1 N N N 32.585 16.219 23.520 0.043 0.296 2.046 N OPP 1 OPP C1 C1 C 0 1 N N N 32.764 16.248 24.887 -0.996 -0.510 2.323 C1 OPP 2 OPP O1 O1 O 0 1 N N N 32.995 17.279 25.545 -1.841 -0.876 1.532 O1 OPP 3 OPP C2 C2 C 0 1 N N N 32.650 14.883 25.510 -0.932 -0.882 3.753 C2 OPP 4 OPP C3 C3 C 0 1 N N N 32.351 13.948 24.269 0.148 -0.270 4.265 C3 OPP 5 OPP C4 C4 C 0 1 N N N 32.345 14.914 23.110 0.771 0.491 3.160 C4 OPP 6 OPP O4 O4 O 0 1 N N N 32.141 14.550 21.941 1.773 1.172 3.244 O4 OPP 7 OPP C5 C5 C 0 1 N N N 32.644 17.409 22.670 0.333 0.880 0.735 C5 OPP 8 OPP O O O 0 1 N N N 31.449 18.189 22.796 1.186 0.001 -0.000 O OPP 9 OPP "C5'" "C5'" C 0 1 N N N 31.513 19.369 21.971 0.336 -0.880 -0.735 "C5'" OPP 10 OPP "N'" "N'" N 0 1 N N N 30.261 20.170 22.120 0.043 -0.297 -2.046 "N'" OPP 11 OPP "C1'" "C1'" C 0 1 N N N 29.717 21.026 21.142 0.772 -0.489 -3.161 "C1'" OPP 12 OPP "O1'" "O1'" O 0 1 N N N 30.219 21.227 20.019 1.773 -1.171 -3.246 "O1'" OPP 13 OPP "C2'" "C2'" C 0 1 N N N 28.434 21.683 21.618 0.146 0.269 -4.266 "C2'" OPP 14 OPP "C3'" "C3'" C 0 1 N N N 28.239 21.094 23.088 -0.933 0.882 -3.752 "C3'" OPP 15 OPP "C4'" "C4'" C 0 1 N N N 29.431 20.189 23.265 -0.997 0.508 -2.322 "C4'" OPP 16 OPP "O4'" "O4'" O 0 1 N N N 29.636 19.540 24.308 -1.841 0.873 -1.530 "O4'" OPP 17 OPP H2 H2 H 0 1 N N N 32.756 14.636 26.579 -1.621 -1.522 4.284 H2 OPP 18 OPP H3 H3 H 0 1 N N N 32.183 12.858 24.222 0.495 -0.323 5.287 H3 OPP 19 OPP H51 1H5 H 0 1 N N N 33.555 18.016 22.876 -0.597 1.025 0.187 H51 OPP 20 OPP H52 2H5 H 0 1 N N N 32.853 17.145 21.607 0.829 1.842 0.867 H52 OPP 21 OPP "H5'1" "1H5'" H 0 0 N N N 32.423 19.976 22.182 0.835 -1.840 -0.867 "H5'1" OPP 22 OPP "H5'2" "2H5'" H 0 0 N N N 31.724 19.121 20.904 -0.594 -1.028 -0.187 "H5'2" OPP 23 OPP "H2'" "H2'" H 0 1 N N N 27.812 22.395 21.049 0.490 0.321 -5.288 "H2'" OPP 24 OPP "H3'" "H3'" H 0 1 N N N 27.443 21.275 23.829 -1.623 1.522 -4.282 "H3'" OPP 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 OPP N C1 SING N N 1 OPP N C4 SING N N 2 OPP N C5 SING N N 3 OPP C1 O1 DOUB N N 4 OPP C1 C2 SING N N 5 OPP C2 C3 DOUB N N 6 OPP C2 H2 SING N N 7 OPP C3 C4 SING N N 8 OPP C3 H3 SING N N 9 OPP C4 O4 DOUB N N 10 OPP C5 O SING N N 11 OPP C5 H51 SING N N 12 OPP C5 H52 SING N N 13 OPP O "C5'" SING N N 14 OPP "C5'" "N'" SING N N 15 OPP "C5'" "H5'1" SING N N 16 OPP "C5'" "H5'2" SING N N 17 OPP "N'" "C1'" SING N N 18 OPP "N'" "C4'" SING N N 19 OPP "C1'" "O1'" DOUB N N 20 OPP "C1'" "C2'" SING N N 21 OPP "C2'" "C3'" DOUB N N 22 OPP "C2'" "H2'" SING N N 23 OPP "C3'" "C4'" SING N N 24 OPP "C3'" "H3'" SING N N 25 OPP "C4'" "O4'" DOUB 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 OPP SMILES ACDLabs 10.04 "O=C1N(C(=O)C=C1)COCN2C(=O)C=CC2=O" OPP SMILES_CANONICAL CACTVS 3.341 "O=C1C=CC(=O)N1COCN2C(=O)C=CC2=O" OPP SMILES CACTVS 3.341 "O=C1C=CC(=O)N1COCN2C(=O)C=CC2=O" OPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=O" OPP SMILES "OpenEye OEToolkits" 1.5.0 "C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=O" OPP InChI InChI 1.03 "InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2" OPP InChIKey InChI 1.03 UTRLJOWPWILGSB-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 OPP "SYSTEMATIC NAME" ACDLabs 10.04 "1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)" OPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]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 OPP "Create component" 2001-09-06 RCSB OPP "Modify descriptor" 2011-06-04 RCSB #