data_4LF # _chem_comp.id 4LF _chem_comp.name "N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2015-08-06 _chem_comp.pdbx_modified_date 2015-11-13 _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 276.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4LF _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 5AXS _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 4LF N3 N1 N 0 1 N N N 35.898 32.259 37.817 0.093 -0.412 -0.015 N3 4LF 1 4LF C4 C1 C 0 1 N N N 41.161 31.905 39.606 -5.643 0.558 -0.649 C4 4LF 2 4LF C8 C2 C 0 1 N N N 37.828 33.104 39.178 -2.294 -0.942 -0.051 C8 4LF 3 4LF C5 C3 C 0 1 N N N 40.970 31.844 41.107 -5.650 0.475 0.692 C5 4LF 4 4LF C6 C4 C 0 1 N N N 39.448 31.820 40.834 -4.353 -0.116 1.090 C6 4LF 5 4LF O3 O1 O 0 1 N N N 38.754 30.894 41.320 -3.997 -0.344 2.228 O3 4LF 6 4LF C7 C5 C 0 1 N N N 40.225 33.071 39.232 -4.344 0.015 -1.104 C7 4LF 7 4LF O2 O2 O 0 1 N N N 40.264 33.994 38.429 -3.976 -0.073 -2.257 O2 4LF 8 4LF N2 N2 N 0 1 N N N 39.101 32.918 39.987 -3.636 -0.357 -0.022 N2 4LF 9 4LF C9 C6 C 0 1 N N N 37.342 32.038 38.198 -1.249 0.174 0.014 C9 4LF 10 4LF C10 C7 C 0 1 N N N 34.855 31.571 38.309 1.178 0.387 0.032 C10 4LF 11 4LF O4 O3 O 0 1 N N N 35.024 30.722 39.201 1.042 1.593 0.099 O4 4LF 12 4LF C11 C8 C 0 1 Y N N 33.502 31.658 37.588 2.530 -0.203 0.002 C11 4LF 13 4LF C12 C9 C 0 1 Y N N 32.395 30.853 38.008 2.690 -1.590 -0.075 C12 4LF 14 4LF C13 C10 C 0 1 Y N N 31.221 30.877 37.319 3.954 -2.137 -0.102 C13 4LF 15 4LF C14 C11 C 0 1 Y N N 31.082 31.623 36.161 5.072 -1.320 -0.054 C14 4LF 16 4LF C15 C12 C 0 1 Y N N 32.177 32.432 35.741 4.930 0.055 0.022 C15 4LF 17 4LF O6 O4 O 0 1 N N N 32.055 33.198 34.601 6.031 0.851 0.069 O6 4LF 18 4LF C16 C13 C 0 1 Y N N 33.388 32.438 36.439 3.659 0.623 0.045 C16 4LF 19 4LF O5 O5 O 0 1 N N N 34.457 33.274 36.007 3.516 1.971 0.120 O5 4LF 20 4LF H1 H1 H 0 1 N N N 35.703 32.974 37.146 0.202 -1.375 -0.065 H1 4LF 21 4LF H2 H2 H 0 1 N N N 41.785 31.296 38.969 -6.435 0.942 -1.274 H2 4LF 22 4LF H4 H4 H 0 1 N N N 37.964 34.025 38.592 -2.169 -1.607 0.803 H4 4LF 23 4LF H5 H5 H 0 1 N N N 37.016 33.249 39.906 -2.164 -1.508 -0.974 H5 4LF 24 4LF H6 H6 H 0 1 N N N 41.609 31.826 41.977 -6.449 0.781 1.352 H6 4LF 25 4LF H8 H8 H 0 1 N N N 37.441 31.048 38.667 -1.379 0.739 0.936 H8 4LF 26 4LF H9 H9 H 0 1 N N N 37.962 32.077 37.290 -1.374 0.839 -0.841 H9 4LF 27 4LF H10 H10 H 0 1 N N N 32.492 30.221 38.879 1.823 -2.232 -0.112 H10 4LF 28 4LF H11 H11 H 0 1 N N N 30.382 30.303 37.683 4.074 -3.209 -0.160 H11 4LF 29 4LF H12 H12 H 0 1 N N N 30.166 31.592 35.590 6.059 -1.758 -0.075 H12 4LF 30 4LF H13 H13 H 0 1 N N N 32.862 33.677 34.453 6.352 1.130 -0.800 H13 4LF 31 4LF H14 H14 H 0 1 N N N 35.202 33.160 36.585 3.480 2.411 -0.741 H14 4LF 32 # 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 4LF O6 C15 SING N N 1 4LF C15 C14 DOUB Y N 2 4LF C15 C16 SING Y N 3 4LF O5 C16 SING N N 4 4LF C14 C13 SING Y N 5 4LF C16 C11 DOUB Y N 6 4LF C13 C12 DOUB Y N 7 4LF C11 C12 SING Y N 8 4LF C11 C10 SING N N 9 4LF N3 C9 SING N N 10 4LF N3 C10 SING N N 11 4LF C9 C8 SING N N 12 4LF C10 O4 DOUB N N 13 4LF O2 C7 DOUB N N 14 4LF C8 N2 SING N N 15 4LF C7 C4 SING N N 16 4LF C7 N2 SING N N 17 4LF C4 C5 DOUB N N 18 4LF N2 C6 SING N N 19 4LF C6 C5 SING N N 20 4LF C6 O3 DOUB N N 21 4LF N3 H1 SING N N 22 4LF C4 H2 SING N N 23 4LF C8 H4 SING N N 24 4LF C8 H5 SING N N 25 4LF C5 H6 SING N N 26 4LF C9 H8 SING N N 27 4LF C9 H9 SING N N 28 4LF C12 H10 SING N N 29 4LF C13 H11 SING N N 30 4LF C14 H12 SING N N 31 4LF O6 H13 SING N N 32 4LF O5 H14 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 4LF InChI InChI 1.03 "InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20)" 4LF InChIKey InChI 1.03 BABSFPLAEBUXOA-UHFFFAOYSA-N 4LF SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O" 4LF SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O" 4LF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)O)O)C(=O)NCCN2C(=O)C=CC2=O" 4LF SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)O)O)C(=O)NCCN2C(=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 4LF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4LF "Create component" 2015-08-06 PDBJ 4LF "Initial release" 2015-11-18 RCSB #