data_OL8 # _chem_comp.id OL8 _chem_comp.name "~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-19 _chem_comp.pdbx_modified_date 2020-04-03 _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 282.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OL8 _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 6YCW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OL8 C2 C1 C 0 1 Y N N 6.752 29.578 110.442 -0.757 0.196 0.146 C2 OL8 1 OL8 N1 N1 N 0 1 N N N 8.172 29.279 108.514 1.650 0.109 0.303 N1 OL8 2 OL8 C1 C2 C 0 1 Y N N 6.460 30.205 111.650 -1.982 -0.452 0.119 C1 OL8 3 OL8 C3 C3 C 0 1 Y N N 7.857 29.981 109.700 0.412 -0.541 0.274 C3 OL8 4 OL8 C4 C4 C 0 1 N N N 8.576 29.785 107.325 2.736 -0.486 -0.230 C4 OL8 5 OL8 C5 C5 C 0 1 Y N N 8.770 28.778 106.267 4.055 0.142 -0.098 C5 OL8 6 OL8 C6 C6 C 0 1 Y N N 9.213 28.094 104.236 5.630 1.569 0.445 C6 OL8 7 OL8 C7 C7 C 0 1 Y N N 8.925 27.006 104.938 6.231 0.567 -0.233 C7 OL8 8 OL8 C8 C8 C 0 1 Y N N 8.635 27.433 106.261 5.230 -0.351 -0.588 C8 OL8 9 OL8 O2 O1 O 0 1 Y N N 9.130 29.215 105.024 4.318 1.310 0.522 O2 OL8 10 OL8 O1 O2 O 0 1 N N N 8.771 30.980 107.106 2.622 -1.544 -0.820 O1 OL8 11 OL8 C9 C9 C 0 1 Y N N 8.651 31.029 110.154 0.351 -1.925 0.374 C9 OL8 12 OL8 N N2 N 0 1 N N N 5.379 29.719 112.455 -3.164 0.289 -0.017 N OL8 13 OL8 C C10 C 0 1 N N N 5.504 29.368 113.809 -4.405 -0.231 -0.056 C OL8 14 OL8 O O3 O 0 1 N N N 6.547 29.458 114.440 -4.683 -1.410 0.021 O OL8 15 OL8 C10 C11 C 0 1 Y N N 8.341 31.664 111.347 -0.872 -2.568 0.346 C10 OL8 16 OL8 C11 C12 C 0 1 Y N N 7.250 31.258 112.098 -2.037 -1.836 0.225 C11 OL8 17 OL8 C12 C13 C 0 1 N N N 4.085 29.519 111.978 -3.233 1.628 -0.122 C12 OL8 18 OL8 C13 C14 C 0 1 N N N 3.238 28.979 113.092 -4.655 2.015 -0.248 C13 OL8 19 OL8 C14 C15 C 0 1 N N N 4.172 28.882 114.291 -5.372 0.879 -0.207 C14 OL8 20 OL8 O3 O4 O 0 1 N N N 3.743 29.763 110.823 -2.288 2.390 -0.116 O3 OL8 21 OL8 H1 H1 H 0 1 N N N 6.121 28.779 110.081 -0.711 1.272 0.063 H1 OL8 22 OL8 H2 H2 H 0 1 N N N 8.086 28.284 108.559 1.727 0.988 0.706 H2 OL8 23 OL8 H3 H3 H 0 1 N N N 9.477 28.097 103.189 6.125 2.436 0.857 H3 OL8 24 OL8 H4 H4 H 0 1 N N N 8.913 25.990 104.573 7.284 0.488 -0.460 H4 OL8 25 OL8 H5 H5 H 0 1 N N N 8.361 26.807 107.097 5.364 -1.269 -1.140 H5 OL8 26 OL8 H6 H6 H 0 1 N N N 9.507 31.348 109.578 1.260 -2.500 0.474 H6 OL8 27 OL8 H7 H7 H 0 1 N N N 8.955 32.482 111.694 -0.917 -3.644 0.424 H7 OL8 28 OL8 H8 H8 H 0 1 N N N 7.014 31.757 113.027 -2.991 -2.341 0.204 H8 OL8 29 OL8 H9 H9 H 0 1 N N N 2.191 28.716 113.052 -5.044 3.017 -0.349 H9 OL8 30 OL8 H10 H10 H 0 1 N N N 3.925 28.535 115.283 -6.446 0.793 -0.269 H10 OL8 31 # # 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 OL8 C6 C7 DOUB Y N 1 OL8 C6 O2 SING Y N 2 OL8 C7 C8 SING Y N 3 OL8 O2 C5 SING Y N 4 OL8 C8 C5 DOUB Y N 5 OL8 C5 C4 SING N N 6 OL8 O1 C4 DOUB N N 7 OL8 C4 N1 SING N N 8 OL8 N1 C3 SING N N 9 OL8 C3 C9 DOUB Y N 10 OL8 C3 C2 SING Y N 11 OL8 C9 C10 SING Y N 12 OL8 C2 C1 DOUB Y N 13 OL8 O3 C12 DOUB N N 14 OL8 C10 C11 DOUB Y N 15 OL8 C1 C11 SING Y N 16 OL8 C1 N SING N N 17 OL8 C12 N SING N N 18 OL8 C12 C13 SING N N 19 OL8 N C SING N N 20 OL8 C13 C14 DOUB N N 21 OL8 C C14 SING N N 22 OL8 C O DOUB N N 23 OL8 C2 H1 SING N N 24 OL8 N1 H2 SING N N 25 OL8 C6 H3 SING N N 26 OL8 C7 H4 SING N N 27 OL8 C8 H5 SING N N 28 OL8 C9 H6 SING N N 29 OL8 C10 H7 SING N N 30 OL8 C11 H8 SING N N 31 OL8 C13 H9 SING N N 32 OL8 C14 H10 SING N N 33 # # 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 OL8 InChI InChI 1.03 "InChI=1S/C15H10N2O4/c18-13-6-7-14(19)17(13)11-4-1-3-10(9-11)16-15(20)12-5-2-8-21-12/h1-9H,(H,16,20)" OL8 InChIKey InChI 1.03 TWPCCROXKVASGR-UHFFFAOYSA-N OL8 SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cccc(c1)N2C(=O)C=CC2=O)c3occc3" OL8 SMILES CACTVS 3.385 "O=C(Nc1cccc(c1)N2C(=O)C=CC2=O)c3occc3" OL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N2C(=O)C=CC2=O)NC(=O)c3ccco3" OL8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N2C(=O)C=CC2=O)NC(=O)c3ccco3" # _pdbx_chem_comp_identifier.comp_id OL8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OL8 "Create component" 2020-03-19 PDBE OL8 "Initial release" 2020-04-08 RCSB ##