data_9FN # _chem_comp.id 9FN _chem_comp.name "2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 Cl N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-17 _chem_comp.pdbx_modified_date 2017-06-23 _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 305.670 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9FN _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 5O0H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9FN C13 C1 C 0 1 Y N N -21.589 -33.152 -35.924 2.494 0.522 -0.608 C13 9FN 1 9FN C15 C2 C 0 1 Y N N -23.794 -33.270 -35.042 4.360 -0.094 -1.991 C15 9FN 2 9FN C17 C3 C 0 1 Y N N -22.109 -34.824 -34.351 4.279 -0.845 0.288 C17 9FN 3 9FN O01 O1 O 0 1 N N N -19.493 -32.261 -36.542 1.188 2.435 -0.303 O01 9FN 4 9FN C02 C4 C 0 1 N N N -20.566 -32.515 -36.861 1.206 1.227 -0.433 C02 9FN 5 9FN C03 C5 C 0 1 Y N N -21.033 -32.183 -38.207 -0.058 0.463 -0.415 C03 9FN 6 9FN C04 C6 C 0 1 Y N N -20.635 -30.942 -38.601 -0.054 -0.905 -0.698 C04 9FN 7 9FN C05 C7 C 0 1 Y N N -21.000 -30.483 -39.811 -1.237 -1.612 -0.680 C05 9FN 8 9FN C06 C8 C 0 1 Y N N -21.789 -31.270 -40.560 -2.428 -0.969 -0.382 C06 9FN 9 9FN CL CL1 CL 0 0 N N N -22.174 -30.575 -42.028 -3.914 -1.866 -0.367 CL 9FN 10 9FN C08 C9 C 0 1 Y N N -22.221 -32.552 -40.182 -2.438 0.387 -0.101 C08 9FN 11 9FN C09 C10 C 0 1 Y N N -21.841 -33.013 -38.952 -1.261 1.105 -0.111 C09 9FN 12 9FN N10 N1 N 1 1 N N N -23.082 -33.344 -40.988 -3.714 1.067 0.216 N10 9FN 13 9FN O11 O2 O -1 1 N N N -23.250 -34.521 -40.717 -3.725 2.259 0.463 O11 9FN 14 9FN O12 O3 O 0 1 N N N -23.727 -32.773 -42.041 -4.754 0.433 0.230 O12 9FN 15 9FN C14 C11 C 0 1 Y N N -22.892 -32.678 -35.855 3.154 0.562 -1.834 C14 9FN 16 9FN C16 C12 C 0 1 Y N N -23.385 -34.360 -34.268 4.919 -0.794 -0.936 C16 9FN 17 9FN C18 C13 C 0 1 Y N N -21.206 -34.227 -35.163 3.063 -0.190 0.466 C18 9FN 18 9FN C19 C14 C 0 1 N N N -19.812 -34.748 -35.263 2.375 -0.242 1.773 C19 9FN 19 9FN O20 O4 O 0 1 N N N -19.190 -34.737 -34.303 2.868 -1.009 2.764 O20 9FN 20 9FN O21 O5 O 0 1 N N N -19.355 -35.206 -36.315 1.365 0.408 1.953 O21 9FN 21 9FN H1 H1 H 0 1 N N N -24.810 -32.909 -34.991 4.869 -0.061 -2.943 H1 9FN 22 9FN H2 H2 H 0 1 N N N -21.813 -35.679 -33.762 4.722 -1.393 1.107 H2 9FN 23 9FN H3 H3 H 0 1 N N N -20.031 -30.331 -37.947 0.873 -1.408 -0.931 H3 9FN 24 9FN H4 H4 H 0 1 N N N -20.671 -29.518 -40.167 -1.236 -2.670 -0.898 H4 9FN 25 9FN H5 H5 H 0 1 N N N -22.158 -33.978 -38.584 -1.270 2.163 0.108 H5 9FN 26 9FN H6 H6 H 0 1 N N N -23.187 -31.830 -36.455 2.723 1.106 -2.661 H6 9FN 27 9FN H7 H7 H 0 1 N N N -24.087 -34.837 -33.600 5.862 -1.303 -1.070 H7 9FN 28 9FN H8 H8 H 0 1 N N N -18.336 -35.117 -34.474 2.383 -1.010 3.601 H8 9FN 29 # 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 9FN O12 N10 DOUB N N 1 9FN CL C06 SING N N 2 9FN N10 O11 SING N N 3 9FN N10 C08 SING N N 4 9FN C06 C08 DOUB Y N 5 9FN C06 C05 SING Y N 6 9FN C08 C09 SING Y N 7 9FN C05 C04 DOUB Y N 8 9FN C09 C03 DOUB Y N 9 9FN C04 C03 SING Y N 10 9FN C03 C02 SING N N 11 9FN C02 O01 DOUB N N 12 9FN C02 C13 SING N N 13 9FN O21 C19 DOUB N N 14 9FN C13 C14 DOUB Y N 15 9FN C13 C18 SING Y N 16 9FN C14 C15 SING Y N 17 9FN C19 C18 SING N N 18 9FN C19 O20 SING N N 19 9FN C18 C17 DOUB Y N 20 9FN C15 C16 DOUB Y N 21 9FN C17 C16 SING Y N 22 9FN C15 H1 SING N N 23 9FN C17 H2 SING N N 24 9FN C04 H3 SING N N 25 9FN C05 H4 SING N N 26 9FN C09 H5 SING N N 27 9FN C14 H6 SING N N 28 9FN C16 H7 SING N N 29 9FN O20 H8 SING N N 30 # 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 9FN InChI InChI 1.03 "InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)" 9FN InChIKey InChI 1.03 RITAQDHCJBLSSL-UHFFFAOYSA-N 9FN SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O" 9FN SMILES CACTVS 3.385 "OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O" 9FN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C(=O)O" 9FN SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)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 9FN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic 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 9FN "Create component" 2017-05-17 RCSB 9FN "Other modification" 2017-05-19 EBI 9FN "Initial release" 2017-06-28 RCSB #