data_7FC # _chem_comp.id 7FC _chem_comp.name "4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H8 Cl2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-01-13 _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 351.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FC _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 5M4F _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 7FC C10 C1 C 0 1 Y N N -12.359 -4.909 -13.298 -2.469 0.724 0.876 C10 7FC 1 7FC C15 C2 C 0 1 Y N N -13.596 -10.313 -8.364 4.471 0.061 -0.017 C15 7FC 2 7FC C17 C3 C 0 1 Y N N -13.529 -7.983 -8.338 2.546 1.499 -0.121 C17 7FC 3 7FC C20 C4 C 0 1 N N N -13.015 -6.595 -11.623 -0.471 -0.509 0.049 C20 7FC 4 7FC C21 C5 C 0 1 N N N -13.023 -8.990 -11.832 1.369 -2.053 0.147 C21 7FC 5 7FC C22 C6 C 0 1 Y N N -13.233 -9.063 -10.404 2.273 -0.891 0.057 C22 7FC 6 7FC O01 O1 O 0 1 N N N -11.662 -0.989 -14.289 -6.583 1.335 0.730 O01 7FC 7 7FC O02 O2 O 0 1 N N N -12.962 -10.113 -12.586 1.803 -3.190 0.234 O02 7FC 8 7FC O03 O3 O 0 1 N N N -13.028 -0.283 -12.659 -6.913 -0.228 -0.812 O03 7FC 9 7FC O04 O4 O 0 1 N N N -12.726 -7.687 -13.799 -0.917 -2.822 0.207 O04 7FC 10 7FC CL5 CL1 CL 0 0 N N N -13.700 -11.821 -7.573 6.196 -0.127 -0.011 CL5 7FC 11 7FC CL6 CL2 CL 0 0 N N N -13.613 -6.495 -7.539 1.868 3.093 -0.243 CL6 7FC 12 7FC C07 C7 C 0 1 Y N N -13.271 -2.874 -11.635 -4.112 -0.754 -0.818 C07 7FC 13 7FC C08 C8 C 0 1 Y N N -12.228 -3.609 -13.694 -3.824 0.963 0.864 C08 7FC 14 7FC C09 C9 C 0 1 Y N N -13.378 -4.192 -11.237 -2.758 -0.998 -0.802 C09 7FC 15 7FC C11 C10 C 0 1 Y N N -13.678 -9.161 -7.648 3.914 1.330 -0.114 C11 7FC 16 7FC C12 C11 C 0 1 Y N N -13.385 -10.309 -9.736 3.659 -1.049 0.069 C12 7FC 17 7FC O13 O5 O 0 1 N N N -13.216 -6.720 -10.286 0.368 0.538 -0.032 O13 7FC 18 7FC C14 C12 C 0 1 N N N -12.481 -1.206 -13.318 -6.110 0.483 0.005 C14 7FC 19 7FC C16 C13 C 0 1 Y N N -12.666 -2.607 -12.886 -4.656 0.226 0.017 C16 7FC 20 7FC C18 C14 C 0 1 Y N N -12.917 -5.199 -12.062 -1.924 -0.256 0.041 C18 7FC 21 7FC C19 C15 C 0 1 N N N -12.897 -7.707 -12.426 -0.029 -1.796 0.127 C19 7FC 22 7FC C23 C16 C 0 1 Y N N -13.315 -7.931 -9.723 1.709 0.391 -0.030 C23 7FC 23 7FC H1 H1 H 0 1 N N N -12.029 -5.709 -13.945 -1.825 1.297 1.527 H1 7FC 24 7FC H3 H3 H 0 1 N N N -12.740 0.559 -12.993 -7.858 -0.024 -0.785 H3 7FC 25 7FC H4 H4 H 0 1 N N N -12.716 -8.577 -14.130 -0.505 -3.694 0.274 H4 7FC 26 7FC H5 H5 H 0 1 N N N -13.638 -2.072 -11.011 -4.756 -1.327 -1.469 H5 7FC 27 7FC H6 H6 H 0 1 N N N -11.777 -3.377 -14.648 -4.244 1.720 1.510 H6 7FC 28 7FC H7 H7 H 0 1 N N N -13.821 -4.435 -10.283 -2.339 -1.761 -1.441 H7 7FC 29 7FC H8 H8 H 0 1 N N N -13.853 -9.171 -6.582 4.560 2.193 -0.185 H8 7FC 30 7FC H9 H9 H 0 1 N N N -13.337 -11.237 -10.287 4.093 -2.035 0.144 H9 7FC 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 7FC O01 C14 DOUB N N 1 7FC O04 C19 SING N N 2 7FC C08 C10 DOUB Y N 3 7FC C08 C16 SING Y N 4 7FC C14 C16 SING N N 5 7FC C14 O03 SING N N 6 7FC C10 C18 SING Y N 7 7FC C16 C07 DOUB Y N 8 7FC O02 C21 DOUB N N 9 7FC C19 C21 SING N N 10 7FC C19 C20 DOUB N N 11 7FC C18 C20 SING N N 12 7FC C18 C09 DOUB Y N 13 7FC C21 C22 SING N N 14 7FC C07 C09 SING Y N 15 7FC C20 O13 SING N N 16 7FC C22 C12 SING Y N 17 7FC C22 C23 DOUB Y N 18 7FC O13 C23 SING N N 19 7FC C12 C15 DOUB Y N 20 7FC C23 C17 SING Y N 21 7FC C15 C11 SING Y N 22 7FC C15 CL5 SING N N 23 7FC C17 C11 DOUB Y N 24 7FC C17 CL6 SING N N 25 7FC C10 H1 SING N N 26 7FC O03 H3 SING N N 27 7FC O04 H4 SING N N 28 7FC C07 H5 SING N N 29 7FC C08 H6 SING N N 30 7FC C09 H7 SING N N 31 7FC C11 H8 SING N N 32 7FC C12 H9 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 7FC InChI InChI 1.03 "InChI=1S/C16H8Cl2O5/c17-9-5-10-12(19)13(20)14(23-15(10)11(18)6-9)7-1-3-8(4-2-7)16(21)22/h1-6,20H,(H,21,22)" 7FC InChIKey InChI 1.03 CFWCAEJMOUILDR-UHFFFAOYSA-N 7FC SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Cl)cc(Cl)c3O2" 7FC SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Cl)cc(Cl)c3O2" 7FC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Cl)Cl)O)C(=O)O" 7FC SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Cl)Cl)O)C(=O)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 7FC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7FC "Create component" 2016-10-18 RCSB 7FC "Initial release" 2017-01-18 RCSB #