data_CF9 # _chem_comp.id CF9 _chem_comp.name "2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-02 _chem_comp.pdbx_modified_date 2013-11-01 _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 335.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CF9 _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 4LRR _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 CF9 O50 O50 O -1 1 N N N 6.131 11.672 -40.201 7.065 -0.085 1.233 O50 CF9 1 CF9 N48 N48 N 1 1 N N N 6.415 12.877 -40.310 6.547 -0.205 0.137 N48 CF9 2 CF9 O52 O52 O 0 1 N N N 7.523 13.300 -39.942 7.235 -0.438 -0.840 O52 CF9 3 CF9 C41 C41 C 0 1 Y N N 5.427 13.729 -40.861 5.079 -0.074 -0.005 C41 CF9 4 CF9 C39 C39 C 0 1 Y N N 4.102 13.408 -40.597 4.300 0.186 1.108 C39 CF9 5 CF9 C37 C37 C 0 1 Y N N 3.103 14.117 -41.241 2.932 0.309 0.983 C37 CF9 6 CF9 C43 C43 C 0 1 Y N N 5.775 14.782 -41.703 4.494 -0.205 -1.252 C43 CF9 7 CF9 C45 C45 C 0 1 Y N N 4.779 15.495 -42.345 3.128 -0.078 -1.393 C45 CF9 8 CF9 C35 C35 C 0 1 Y N N 3.454 15.150 -42.101 2.334 0.172 -0.272 C35 CF9 9 CF9 C31 C31 C 0 1 N N N 2.350 15.883 -42.764 0.870 0.310 -0.415 C31 CF9 10 CF9 O33 O33 O 0 1 N N N 2.583 16.624 -43.704 0.354 0.205 -1.510 O33 CF9 11 CF9 O29 O29 O 0 1 N N N 1.010 15.661 -42.235 0.107 0.551 0.669 O29 CF9 12 CF9 C13 C13 C 0 1 Y N N 0.934 15.258 -40.930 -1.216 0.771 0.454 C13 CF9 13 CF9 C3 C3 C 0 1 Y N N 1.124 16.190 -39.924 -2.125 -0.303 0.371 C3 CF9 14 CF9 C4 C4 C 0 1 Y N N 1.367 17.551 -40.096 -1.801 -1.663 0.491 C4 CF9 15 CF9 C5 C5 C 0 1 Y N N 1.534 18.372 -38.975 -2.800 -2.596 0.387 C5 CF9 16 CF9 C6 C6 C 0 1 Y N N 1.466 17.850 -37.682 -4.134 -2.261 0.165 C6 CF9 17 CF9 C1 C1 C 0 1 Y N N 1.223 16.481 -37.538 -4.495 -0.931 0.041 C1 CF9 18 CF9 C14 C14 C 0 1 Y N N 0.702 13.913 -40.606 -1.709 2.057 0.317 C14 CF9 19 CF9 C15 C15 C 0 1 Y N N 0.629 13.456 -39.289 -3.057 2.334 0.098 C15 CF9 20 CF9 C16 C16 C 0 1 Y N N 0.825 14.411 -38.327 -3.973 1.302 0.006 C16 CF9 21 CF9 C2 C2 C 0 1 Y N N 1.061 15.713 -38.657 -3.465 0.018 0.150 C2 CF9 22 CF9 O24 O24 O 0 1 N N N 0.829 14.317 -36.912 -5.307 1.188 -0.192 O24 CF9 23 CF9 C22 C22 C 0 1 N N N 1.072 15.599 -36.462 -5.691 -0.115 -0.184 C22 CF9 24 CF9 O27 O27 O 0 1 N N N 1.152 15.900 -35.287 -6.825 -0.529 -0.335 O27 CF9 25 CF9 H1 H1 H 0 1 N N N 3.856 12.619 -39.902 4.763 0.291 2.078 H1 CF9 26 CF9 H2 H2 H 0 1 N N N 2.064 13.870 -41.077 2.324 0.511 1.852 H2 CF9 27 CF9 H3 H3 H 0 1 N N N 6.813 15.040 -41.853 5.108 -0.408 -2.117 H3 CF9 28 CF9 H4 H4 H 0 1 N N N 5.024 16.301 -43.020 2.672 -0.185 -2.366 H4 CF9 29 CF9 H5 H5 H 0 1 N N N 1.426 17.970 -41.089 -0.780 -1.969 0.663 H5 CF9 30 CF9 H6 H6 H 0 1 N N N 1.719 19.427 -39.113 -2.540 -3.640 0.480 H6 CF9 31 CF9 H7 H7 H 0 1 N N N 1.597 18.485 -36.818 -4.883 -3.035 0.091 H7 CF9 32 CF9 H8 H8 H 0 1 N N N 0.575 13.202 -41.409 -1.018 2.884 0.384 H8 CF9 33 CF9 H9 H9 H 0 1 N N N 0.432 12.422 -39.046 -3.387 3.358 -0.002 H9 CF9 34 # 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 CF9 O33 C31 DOUB N N 1 CF9 C31 O29 SING N N 2 CF9 C31 C35 SING N N 3 CF9 C45 C35 DOUB Y N 4 CF9 C45 C43 SING Y N 5 CF9 O29 C13 SING N N 6 CF9 C35 C37 SING Y N 7 CF9 C43 C41 DOUB Y N 8 CF9 C37 C39 DOUB Y N 9 CF9 C13 C14 DOUB Y N 10 CF9 C13 C3 SING Y N 11 CF9 C41 C39 SING Y N 12 CF9 C41 N48 SING N N 13 CF9 C14 C15 SING Y N 14 CF9 N48 O50 SING N N 15 CF9 N48 O52 DOUB N N 16 CF9 C4 C3 DOUB Y N 17 CF9 C4 C5 SING Y N 18 CF9 C3 C2 SING Y N 19 CF9 C15 C16 DOUB Y N 20 CF9 C5 C6 DOUB Y N 21 CF9 C2 C16 SING Y N 22 CF9 C2 C1 DOUB Y N 23 CF9 C16 O24 SING N N 24 CF9 C6 C1 SING Y N 25 CF9 C1 C22 SING N N 26 CF9 O24 C22 SING N N 27 CF9 C22 O27 DOUB N N 28 CF9 C39 H1 SING N N 29 CF9 C37 H2 SING N N 30 CF9 C43 H3 SING N N 31 CF9 C45 H4 SING N N 32 CF9 C4 H5 SING N N 33 CF9 C5 H6 SING N N 34 CF9 C6 H7 SING N N 35 CF9 C14 H8 SING N N 36 CF9 C15 H9 SING N N 37 # 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 CF9 SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc4OC(=O)c3cccc2c34" CF9 InChI InChI 1.03 "InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H" CF9 InChIKey InChI 1.03 JZRRRFGHBXIXDI-UHFFFAOYSA-N CF9 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc3OC(=O)c4cccc2c34" CF9 SMILES CACTVS 3.385 "[O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc3OC(=O)c4cccc2c34" CF9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(ccc3c2c(c1)C(=O)O3)OC(=O)c4ccc(cc4)[N+](=O)[O-]" CF9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(ccc3c2c(c1)C(=O)O3)OC(=O)c4ccc(cc4)[N+](=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 CF9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CF9 "Create component" 2013-08-02 RCSB CF9 "Initial release" 2013-11-06 RCSB #