data_3F8 # _chem_comp.id 3F8 _chem_comp.name "1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-07 _chem_comp.pdbx_modified_date 2014-12-05 _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 308.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3F8 _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 4U90 _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 3F8 OAA O1 O 0 1 N N N 8.120 102.295 116.065 2.580 1.249 -1.411 OAA 3F8 1 3F8 CAQ C1 C 0 1 N N N 8.497 102.028 114.942 3.622 0.923 -0.880 CAQ 3F8 2 3F8 CAE C2 C 0 1 N N N 7.711 101.612 113.972 4.746 1.827 -0.552 CAE 3F8 3 3F8 CAF C3 C 0 1 N N N 8.476 101.440 112.921 5.697 1.072 0.022 CAF 3F8 4 3F8 CAR C4 C 0 1 N N N 9.696 101.755 113.273 5.178 -0.313 0.061 CAR 3F8 5 3F8 OAB O2 O 0 1 N N N 10.650 101.709 112.536 5.761 -1.277 0.512 OAB 3F8 6 3F8 NAU N1 N 0 1 N N N 9.719 102.122 114.530 3.948 -0.321 -0.484 NAU 3F8 7 3F8 CAM C5 C 0 1 N N N 10.850 102.562 115.278 3.098 -1.504 -0.632 CAM 3F8 8 3F8 CAK C6 C 0 1 N N N 11.651 101.434 115.914 2.225 -1.664 0.615 CAK 3F8 9 3F8 OAO O3 O 0 1 N N N 11.674 100.312 115.093 1.323 -0.560 0.710 OAO 3F8 10 3F8 CAI C7 C 0 1 N N N 12.960 99.796 114.927 0.458 -0.613 1.847 CAI 3F8 11 3F8 CAJ C8 C 0 1 N N N 12.960 98.684 113.884 -0.458 0.612 1.847 CAJ 3F8 12 3F8 OAP O4 O 0 1 N N N 11.674 98.168 113.719 -1.323 0.560 0.710 OAP 3F8 13 3F8 CAL C9 C 0 1 N N N 11.651 97.046 112.898 -2.226 1.664 0.615 CAL 3F8 14 3F8 CAN C10 C 0 1 N N N 10.850 95.918 113.534 -3.098 1.504 -0.632 CAN 3F8 15 3F8 NAV N2 N 0 1 N N N 9.719 96.358 114.282 -3.948 0.321 -0.484 NAV 3F8 16 3F8 CAS C11 C 0 1 N N N 9.696 96.725 115.539 -5.178 0.313 0.060 CAS 3F8 17 3F8 OAC O5 O 0 1 N N N 10.650 96.771 116.276 -5.764 1.278 0.507 OAC 3F8 18 3F8 CAG C12 C 0 1 N N N 8.476 97.041 115.891 -5.697 -1.072 0.022 CAG 3F8 19 3F8 CAH C13 C 0 1 N N N 7.711 96.868 114.840 -4.744 -1.828 -0.548 CAH 3F8 20 3F8 CAT C14 C 0 1 N N N 8.497 96.452 113.870 -3.621 -0.923 -0.877 CAT 3F8 21 3F8 OAD O6 O 0 1 N N N 8.120 96.185 112.748 -2.580 -1.249 -1.410 OAD 3F8 22 3F8 H1 H1 H 0 1 N N N 6.646 101.445 114.030 4.794 2.890 -0.739 H1 3F8 23 3F8 H2 H2 H 0 1 N N N 8.158 101.101 111.946 6.657 1.411 0.383 H2 3F8 24 3F8 H3 H3 H 0 1 N N N 11.515 103.120 114.603 2.461 -1.387 -1.508 H3 3F8 25 3F8 H4 H4 H 0 1 N N N 10.497 103.229 116.078 3.723 -2.388 -0.753 H4 3F8 26 3F8 H5 H5 H 0 1 N N N 11.191 101.165 116.877 1.658 -2.592 0.544 H5 3F8 27 3F8 H6 H6 H 0 1 N N N 12.682 101.777 116.083 2.859 -1.693 1.501 H6 3F8 28 3F8 H7 H7 H 0 1 N N N 13.314 99.392 115.887 -0.146 -1.519 1.801 H7 3F8 29 3F8 H8 H8 H 0 1 N N N 13.633 100.601 114.597 1.056 -0.619 2.758 H8 3F8 30 3F8 H9 H9 H 0 1 N N N 13.633 97.879 114.213 -1.056 0.619 2.758 H9 3F8 31 3F8 H10 H10 H 0 1 N N N 13.314 99.088 112.924 0.146 1.518 1.802 H10 3F8 32 3F8 H11 H11 H 0 1 N N N 12.682 96.703 112.729 -2.860 1.693 1.501 H11 3F8 33 3F8 H12 H12 H 0 1 N N N 11.191 97.315 111.935 -1.658 2.592 0.545 H12 3F8 34 3F8 H13 H13 H 0 1 N N N 10.497 95.251 112.734 -3.724 2.389 -0.753 H13 3F8 35 3F8 H14 H14 H 0 1 N N N 11.515 95.360 114.209 -2.461 1.387 -1.508 H14 3F8 36 3F8 H15 H15 H 0 1 N N N 8.158 97.381 116.866 -6.657 -1.411 0.382 H15 3F8 37 3F8 H16 H16 H 0 1 N N N 6.645 97.034 114.782 -4.791 -2.891 -0.734 H16 3F8 38 # 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 3F8 OAB CAR DOUB N N 1 3F8 OAD CAT DOUB N N 2 3F8 CAL CAN SING N N 3 3F8 CAL OAP SING N N 4 3F8 CAF CAR SING N N 5 3F8 CAF CAE DOUB N N 6 3F8 CAR NAU SING N N 7 3F8 CAN NAV SING N N 8 3F8 OAP CAJ SING N N 9 3F8 CAT NAV SING N N 10 3F8 CAT CAH SING N N 11 3F8 CAJ CAI SING N N 12 3F8 CAE CAQ SING N N 13 3F8 NAV CAS SING N N 14 3F8 NAU CAQ SING N N 15 3F8 NAU CAM SING N N 16 3F8 CAH CAG DOUB N N 17 3F8 CAI OAO SING N N 18 3F8 CAQ OAA DOUB N N 19 3F8 OAO CAK SING N N 20 3F8 CAM CAK SING N N 21 3F8 CAS CAG SING N N 22 3F8 CAS OAC DOUB N N 23 3F8 CAE H1 SING N N 24 3F8 CAF H2 SING N N 25 3F8 CAM H3 SING N N 26 3F8 CAM H4 SING N N 27 3F8 CAK H5 SING N N 28 3F8 CAK H6 SING N N 29 3F8 CAI H7 SING N N 30 3F8 CAI H8 SING N N 31 3F8 CAJ H9 SING N N 32 3F8 CAJ H10 SING N N 33 3F8 CAL H11 SING N N 34 3F8 CAL H12 SING N N 35 3F8 CAN H13 SING N N 36 3F8 CAN H14 SING N N 37 3F8 CAG H15 SING N N 38 3F8 CAH H16 SING N N 39 # 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 3F8 SMILES ACDLabs 12.01 "O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O" 3F8 InChI InChI 1.03 "InChI=1S/C14H16N2O6/c17-11-1-2-12(18)15(11)5-7-21-9-10-22-8-6-16-13(19)3-4-14(16)20/h1-4H,5-10H2" 3F8 InChIKey InChI 1.03 FERLGYOHRKHQJP-UHFFFAOYSA-N 3F8 SMILES_CANONICAL CACTVS 3.385 "O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O" 3F8 SMILES CACTVS 3.385 "O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O" 3F8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)N(C1=O)CCOCCOCCN2C(=O)C=CC2=O" 3F8 SMILES "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)N(C1=O)CCOCCOCCN2C(=O)C=CC2=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 3F8 "SYSTEMATIC NAME" ACDLabs 12.01 "1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)" 3F8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[2-[2-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethoxy]ethoxy]ethyl]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 3F8 "Create component" 2014-08-07 RCSB 3F8 "Modify descriptor" 2014-09-05 RCSB 3F8 "Initial release" 2014-12-10 RCSB #