data_FY7 # _chem_comp.id FY7 _chem_comp.name "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H13 Br2 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-23 _chem_comp.pdbx_modified_date 2018-08-03 _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 559.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FY7 _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 6D6D _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 FY7 C29 C1 C 0 1 Y N N 13.968 7.691 9.806 -0.025 5.175 -0.867 C29 FY7 1 FY7 C28 C2 C 0 1 Y N N 12.788 8.174 9.253 0.447 6.099 0.048 C28 FY7 2 FY7 C27 C3 C 0 1 Y N N 11.605 8.202 9.993 1.228 5.693 1.113 C27 FY7 3 FY7 C26 C4 C 0 1 Y N N 11.604 7.736 11.303 1.544 4.346 1.271 C26 FY7 4 FY7 C25 C5 C 0 1 Y N N 12.782 7.241 11.862 1.063 3.405 0.340 C25 FY7 5 FY7 C21 C6 C 0 1 N N N 12.844 6.730 13.269 1.389 1.973 0.494 C21 FY7 6 FY7 O22 O1 O 0 1 N N N 11.942 6.083 13.788 2.074 1.603 1.427 O22 FY7 7 FY7 C2 C7 C 0 1 Y N N 13.577 7.160 16.338 2.424 -0.738 -0.762 C2 FY7 8 FY7 C1 C8 C 0 1 Y N N 14.303 6.642 15.284 1.263 -0.225 -0.198 C1 FY7 9 FY7 C3 C9 C 0 1 Y N N 13.860 6.763 17.638 2.763 -2.061 -0.557 C3 FY7 10 FY7 N3 N1 N 0 1 N N N 9.515 7.803 12.572 2.996 3.582 3.248 N3 FY7 11 FY7 C19 C10 C 0 1 N N N 10.507 7.775 11.970 2.354 3.920 2.373 C19 FY7 12 FY7 C30 C11 C 0 1 Y N N 13.970 7.225 11.120 0.277 3.834 -0.727 C30 FY7 13 FY7 O20 O2 O 0 1 N N N 14.052 7.031 13.997 0.926 1.077 -0.399 O20 FY7 14 FY7 C6 C12 C 0 1 Y N N 15.329 5.735 15.513 0.448 -1.043 0.569 C6 FY7 15 FY7 C5 C13 C 0 1 Y N N 15.623 5.334 16.808 0.791 -2.366 0.772 C5 FY7 16 FY7 C4 C14 C 0 1 Y N N 14.894 5.854 17.870 1.948 -2.875 0.209 C4 FY7 17 FY7 BR1 BR1 BR 0 0 N N N 15.274 5.318 19.629 2.415 -4.686 0.488 BR1 FY7 18 FY7 BR2 BR2 BR 0 0 N N N 12.194 8.413 16.034 3.534 0.372 -1.816 BR2 FY7 19 FY7 C7 C15 C 0 1 N N N 16.090 5.207 14.313 -0.813 -0.489 1.183 C7 FY7 20 FY7 N8 N2 N 0 1 N N N 17.459 4.759 14.570 -1.871 -0.447 0.170 N8 FY7 21 FY7 C9 C16 C 0 1 N N N 17.853 3.586 15.056 -3.095 0.016 0.494 C9 FY7 22 FY7 O17 O3 O 0 1 N N N 17.053 2.721 15.386 -3.321 0.398 1.625 O17 FY7 23 FY7 C10 C17 C 0 1 Y N N 19.312 3.273 15.205 -4.162 0.059 -0.528 C10 FY7 24 FY7 C11 C18 C 0 1 Y N N 20.088 3.276 14.046 -3.952 0.729 -1.734 C11 FY7 25 FY7 C12 C19 C 0 1 Y N N 21.448 2.967 14.116 -4.952 0.765 -2.683 C12 FY7 26 FY7 C13 C20 C 0 1 Y N N 22.028 2.642 15.332 -6.162 0.139 -2.442 C13 FY7 27 FY7 C14 C21 C 0 1 Y N N 21.256 2.628 16.485 -6.378 -0.527 -1.248 C14 FY7 28 FY7 C15 C22 C 0 1 Y N N 19.895 2.933 16.422 -5.383 -0.575 -0.293 C15 FY7 29 FY7 N16 N3 N 1 1 N N N 19.180 2.940 17.629 -5.613 -1.293 0.981 N16 FY7 30 FY7 O18 O4 O -1 1 N N N 19.506 2.041 18.624 -4.698 -1.438 1.772 O18 FY7 31 FY7 O19 O5 O 0 1 N N N 18.314 3.775 17.832 -6.717 -1.739 1.238 O19 FY7 32 FY7 H1 H1 H 0 1 N N N 14.877 7.677 9.222 -0.639 5.503 -1.693 H1 FY7 33 FY7 H2 H2 H 0 1 N N N 12.786 8.533 8.235 0.205 7.145 -0.072 H2 FY7 34 FY7 H3 H3 H 0 1 N N N 10.696 8.583 9.551 1.594 6.421 1.823 H3 FY7 35 FY7 H4 H4 H 0 1 N N N 13.284 7.155 18.464 3.666 -2.461 -0.996 H4 FY7 36 FY7 H5 H5 H 0 1 N N N 14.882 6.854 11.563 -0.099 3.118 -1.443 H5 FY7 37 FY7 H6 H6 H 0 1 N N N 16.414 4.622 16.990 0.157 -3.003 1.370 H6 FY7 38 FY7 H7 H7 H 0 1 N N N 16.134 6.010 13.562 -1.126 -1.128 2.009 H7 FY7 39 FY7 H8 H8 H 0 1 N N N 15.527 4.354 13.906 -0.624 0.518 1.554 H8 FY7 40 FY7 H9 H9 H 0 1 N N N 18.184 5.413 14.354 -1.690 -0.751 -0.733 H9 FY7 41 FY7 H10 H10 H 0 1 N N N 19.637 3.517 13.095 -3.008 1.219 -1.924 H10 FY7 42 FY7 H11 H11 H 0 1 N N N 22.050 2.981 13.219 -4.790 1.283 -3.617 H11 FY7 43 FY7 H12 H12 H 0 1 N N N 23.079 2.400 15.382 -6.942 0.170 -3.188 H12 FY7 44 FY7 H13 H13 H 0 1 N N N 21.709 2.381 17.434 -7.324 -1.013 -1.066 H13 FY7 45 # 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 FY7 C28 C29 DOUB Y N 1 FY7 C28 C27 SING Y N 2 FY7 C29 C30 SING Y N 3 FY7 C27 C26 DOUB Y N 4 FY7 C30 C25 DOUB Y N 5 FY7 C26 C25 SING Y N 6 FY7 C26 C19 SING N N 7 FY7 C25 C21 SING N N 8 FY7 C19 N3 TRIP N N 9 FY7 C21 O22 DOUB N N 10 FY7 C21 O20 SING N N 11 FY7 O20 C1 SING N N 12 FY7 C11 C12 DOUB Y N 13 FY7 C11 C10 SING Y N 14 FY7 C12 C13 SING Y N 15 FY7 C7 N8 SING N N 16 FY7 C7 C6 SING N N 17 FY7 N8 C9 SING N N 18 FY7 C9 C10 SING N N 19 FY7 C9 O17 DOUB N N 20 FY7 C10 C15 DOUB Y N 21 FY7 C1 C6 DOUB Y N 22 FY7 C1 C2 SING Y N 23 FY7 C13 C14 DOUB Y N 24 FY7 C6 C5 SING Y N 25 FY7 BR2 C2 SING N N 26 FY7 C2 C3 DOUB Y N 27 FY7 C15 C14 SING Y N 28 FY7 C15 N16 SING N N 29 FY7 C5 C4 DOUB Y N 30 FY7 N16 O19 DOUB N N 31 FY7 N16 O18 SING N N 32 FY7 C3 C4 SING Y N 33 FY7 C4 BR1 SING N N 34 FY7 C29 H1 SING N N 35 FY7 C28 H2 SING N N 36 FY7 C27 H3 SING N N 37 FY7 C3 H4 SING N N 38 FY7 C30 H5 SING N N 39 FY7 C5 H6 SING N N 40 FY7 C7 H7 SING N N 41 FY7 C7 H8 SING N N 42 FY7 N8 H9 SING N N 43 FY7 C11 H10 SING N N 44 FY7 C12 H11 SING N N 45 FY7 C13 H12 SING N N 46 FY7 C14 H13 SING N N 47 # 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 FY7 SMILES ACDLabs 12.01 "c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2CNC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br" FY7 InChI InChI 1.03 "InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28)" FY7 InChIKey InChI 1.03 PYKOCDMESJAHAB-UHFFFAOYSA-N FY7 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N" FY7 SMILES CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N" FY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]" FY7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[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 FY7 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate" FY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-cyanobenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FY7 "Create component" 2018-04-23 RCSB FY7 "Initial release" 2018-08-08 RCSB #