data_PYU # _chem_comp.id PYU _chem_comp.name "2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-26 _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 219.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PYU _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 3EKO _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 PYU N1 N1 N 0 1 Y N N 17.330 -3.792 51.311 -1.988 -0.025 -0.048 N1 PYU 1 PYU C4 C4 C 0 1 Y N N 15.075 -1.489 50.669 1.129 -1.240 -0.125 C4 PYU 2 PYU C5 C5 C 0 1 Y N N 16.586 0.605 49.479 2.350 1.258 0.075 C5 PYU 3 PYU C6 C6 C 0 1 Y N N 14.547 -0.170 50.647 2.441 -1.140 0.302 C6 PYU 4 PYU C7 C7 C 0 1 Y N N 17.858 -5.067 51.387 -3.320 0.004 -0.363 C7 PYU 5 PYU C8 C8 C 0 1 Y N N 17.288 -3.289 52.611 -1.857 0.115 1.308 C8 PYU 6 PYU C10 C10 C 0 1 Y N N 18.138 -5.355 52.703 -4.017 0.162 0.779 C10 PYU 7 PYU C11 C11 C 0 1 Y N N 17.779 -4.234 53.471 -3.089 0.232 1.839 C11 PYU 8 PYU C1 C1 C 0 1 Y N N 16.358 -1.764 50.099 0.415 -0.078 -0.464 C1 PYU 9 PYU C9 C9 C 0 1 Y N N 15.309 0.869 50.051 3.050 0.104 0.402 C9 PYU 10 PYU C3 C3 C 0 1 Y N N 17.103 -0.716 49.508 1.040 1.176 -0.359 C3 PYU 11 PYU C2 C2 C 0 1 N N N 16.918 -3.133 50.125 -0.975 -0.174 -0.925 C2 PYU 12 PYU O1 O1 O 0 1 N N N 17.040 -3.731 49.050 -1.213 -0.388 -2.098 O1 PYU 13 PYU O4 O4 O 0 1 N N N 14.786 2.129 50.047 4.336 0.192 0.827 O4 PYU 14 PYU O2 O2 O 0 1 N N N 18.332 -0.927 48.950 0.358 2.305 -0.678 O2 PYU 15 PYU O3 O3 O 0 1 N N N 14.352 -2.501 51.245 0.536 -2.456 -0.223 O3 PYU 16 PYU H5 H5 H 0 1 N N N 17.156 1.403 49.027 2.831 2.221 0.156 H5 PYU 17 PYU H6 H6 H 0 1 N N N 13.579 0.039 51.078 2.993 -2.033 0.558 H6 PYU 18 PYU H7 H7 H 0 1 N N N 18.024 -5.729 50.550 -3.739 -0.082 -1.354 H7 PYU 19 PYU H8 H8 H 0 1 N N N 16.926 -2.311 52.894 -0.927 0.129 1.857 H8 PYU 20 PYU H10 H10 H 0 1 N N N 18.558 -6.277 53.078 -5.092 0.223 0.866 H10 PYU 21 PYU H11 H11 H 0 1 N N N 17.873 -4.136 54.542 -3.323 0.356 2.886 H11 PYU 22 PYU HO4 HO4 H 0 1 N N N 14.664 2.425 50.942 4.428 0.285 1.786 HO4 PYU 23 PYU HO2 HO2 H 0 1 N N N 18.247 -0.976 48.005 0.378 2.523 -1.620 HO2 PYU 24 PYU HO3 HO3 H 0 1 N N N 14.185 -3.178 50.600 0.086 -2.740 0.585 HO3 PYU 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 PYU C2 N1 SING N N 1 PYU N1 C7 SING Y N 2 PYU N1 C8 SING Y N 3 PYU C1 C4 DOUB Y N 4 PYU C6 C4 SING Y N 5 PYU C4 O3 SING N N 6 PYU C5 C3 DOUB Y N 7 PYU C5 C9 SING Y N 8 PYU C5 H5 SING N N 9 PYU C9 C6 DOUB Y N 10 PYU C6 H6 SING N N 11 PYU C7 C10 DOUB Y N 12 PYU C7 H7 SING N N 13 PYU C8 C11 DOUB Y N 14 PYU C8 H8 SING N N 15 PYU C10 C11 SING Y N 16 PYU C10 H10 SING N N 17 PYU C11 H11 SING N N 18 PYU C3 C1 SING Y N 19 PYU C1 C2 SING N N 20 PYU O4 C9 SING N N 21 PYU O2 C3 SING N N 22 PYU O1 C2 DOUB N N 23 PYU O4 HO4 SING N N 24 PYU O2 HO2 SING N N 25 PYU O3 HO3 SING 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 PYU SMILES ACDLabs 10.04 "O=C(c1c(O)cc(O)cc1O)n2cccc2" PYU SMILES_CANONICAL CACTVS 3.341 "Oc1cc(O)c(c(O)c1)C(=O)n2cccc2" PYU SMILES CACTVS 3.341 "Oc1cc(O)c(c(O)c1)C(=O)n2cccc2" PYU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccn(c1)C(=O)c2c(cc(cc2O)O)O" PYU SMILES "OpenEye OEToolkits" 1.5.0 "c1ccn(c1)C(=O)c2c(cc(cc2O)O)O" PYU InChI InChI 1.03 "InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H" PYU InChIKey InChI 1.03 RYGSNHBTZDYVSS-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 PYU "SYSTEMATIC NAME" ACDLabs 10.04 "2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol" PYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "pyrrol-1-yl-(2,4,6-trihydroxyphenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PYU "Create component" 2008-09-26 RCSB PYU "Modify aromatic_flag" 2011-06-04 RCSB PYU "Modify descriptor" 2011-06-04 RCSB #