data_FX7 # _chem_comp.id FX7 _chem_comp.name "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 Br2 N2 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 556.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FX7 _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 6D6O _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 FX7 C28 C1 C 0 1 N N N 29.041 5.957 7.145 -4.941 2.297 -0.885 C28 FX7 1 FX7 C29 C2 C 0 1 N N N 27.536 6.178 7.042 -3.943 2.287 0.275 C29 FX7 2 FX7 C30 C3 C 0 1 N N N 26.961 5.727 5.701 -2.598 1.749 -0.215 C30 FX7 3 FX7 C25 C4 C 0 1 N N N 26.780 4.209 5.646 -1.600 1.739 0.945 C25 FX7 4 FX7 C21 C5 C 0 1 N N N 25.359 3.812 5.306 -0.274 1.209 0.463 C21 FX7 5 FX7 O22 O1 O 0 1 N N N 24.823 4.155 4.260 -0.141 0.873 -0.691 O22 FX7 6 FX7 O20 O2 O 0 1 N N N 24.623 2.997 6.261 0.759 1.110 1.314 O20 FX7 7 FX7 C1 C6 C 0 1 Y N N 23.381 2.496 6.002 1.926 0.624 0.814 C1 FX7 8 FX7 C2 C7 C 0 1 Y N N 22.262 3.316 6.061 2.866 1.491 0.273 C2 FX7 9 FX7 BR1 BR1 BR 0 0 N N N 22.391 5.150 6.485 2.523 3.351 0.231 BR1 FX7 10 FX7 C3 C8 C 0 1 Y N N 21.001 2.819 5.809 4.052 0.995 -0.234 C3 FX7 11 FX7 C4 C9 C 0 1 Y N N 20.870 1.476 5.499 4.303 -0.365 -0.202 C4 FX7 12 FX7 BR2 BR2 BR 0 0 N N N 19.155 0.844 5.165 5.926 -1.042 -0.896 BR2 FX7 13 FX7 C5 C10 C 0 1 Y N N 21.986 0.632 5.437 3.368 -1.231 0.336 C5 FX7 14 FX7 C6 C11 C 0 1 Y N N 23.250 1.145 5.696 2.183 -0.739 0.849 C6 FX7 15 FX7 C7 C12 C 0 1 N N N 24.501 0.296 5.641 1.165 -1.683 1.435 C7 FX7 16 FX7 N8 N1 N 0 1 N N N 24.290 -1.137 5.802 0.108 -1.934 0.452 N8 FX7 17 FX7 C9 C13 C 0 1 N N N 23.962 -2.031 4.871 -0.916 -2.754 0.758 C9 FX7 18 FX7 O17 O3 O 0 1 N N N 23.783 -1.736 3.696 -0.963 -3.286 1.850 O17 FX7 19 FX7 C10 C14 C 0 1 Y N N 23.844 -3.476 5.275 -1.983 -3.007 -0.234 C10 FX7 20 FX7 C15 C15 C 0 1 Y N N 22.672 -4.210 5.134 -3.317 -2.766 0.095 C15 FX7 21 FX7 N16 N2 N 1 1 N N N 21.489 -3.647 4.648 -3.670 -2.257 1.440 N16 FX7 22 FX7 O19 O4 O 0 1 N N N 20.623 -4.441 3.920 -2.790 -1.935 2.219 O19 FX7 23 FX7 O18 O5 O -1 1 N N N 21.181 -2.496 4.924 -4.839 -2.160 1.767 O18 FX7 24 FX7 C11 C16 C 0 1 Y N N 24.984 -4.100 5.780 -1.658 -3.482 -1.506 C11 FX7 25 FX7 C12 C17 C 0 1 Y N N 24.945 -5.445 6.157 -2.658 -3.715 -2.427 C12 FX7 26 FX7 C13 C18 C 0 1 Y N N 23.766 -6.179 6.022 -3.980 -3.480 -2.092 C13 FX7 27 FX7 C14 C19 C 0 1 Y N N 22.635 -5.556 5.506 -4.308 -3.004 -0.835 C14 FX7 28 FX7 C8 C20 C 0 1 N N N 29.392 4.906 8.194 -6.287 2.835 -0.395 C8 FX7 29 FX7 C16 C21 C 0 1 N N N 30.623 5.310 9.001 -7.285 2.845 -1.555 C16 FX7 30 FX7 C17 C22 C 0 1 N N N 30.221 5.931 10.322 -8.631 3.383 -1.065 C17 FX7 31 FX7 H1 H1 H 0 1 N N N 29.419 5.624 6.167 -4.564 2.935 -1.684 H1 FX7 32 FX7 H2 H2 H 0 1 N N N 29.522 6.908 7.419 -5.071 1.282 -1.261 H2 FX7 33 FX7 H3 H3 H 0 1 N N N 27.329 7.251 7.170 -3.814 3.302 0.651 H3 FX7 34 FX7 H4 H4 H 0 1 N N N 27.042 5.611 7.845 -4.321 1.648 1.074 H4 FX7 35 FX7 H5 H5 H 0 1 N N N 27.647 6.034 4.898 -2.727 0.734 -0.591 H5 FX7 36 FX7 H6 H6 H 0 1 N N N 25.983 6.208 5.552 -2.220 2.387 -1.014 H6 FX7 37 FX7 H7 H7 H 0 1 N N N 27.040 3.786 6.627 -1.470 2.754 1.321 H7 FX7 38 FX7 H8 H8 H 0 1 N N N 27.455 3.800 4.880 -1.977 1.100 1.744 H8 FX7 39 FX7 H9 H9 H 0 1 N N N 20.135 3.463 5.852 4.783 1.669 -0.655 H9 FX7 40 FX7 H10 H10 H 0 1 N N N 21.864 -0.412 5.189 3.566 -2.293 0.359 H10 FX7 41 FX7 H11 H11 H 0 1 N N N 24.981 0.461 4.665 1.650 -2.624 1.695 H11 FX7 42 FX7 H12 H12 H 0 1 N N N 25.175 0.632 6.443 0.731 -1.238 2.330 H12 FX7 43 FX7 H13 H13 H 0 1 N N N 24.406 -1.494 6.729 0.146 -1.509 -0.419 H13 FX7 44 FX7 H14 H14 H 0 1 N N N 25.902 -3.541 5.880 -0.627 -3.666 -1.768 H14 FX7 45 FX7 H15 H15 H 0 1 N N N 25.831 -5.918 6.554 -2.409 -4.082 -3.411 H15 FX7 46 FX7 H16 H16 H 0 1 N N N 23.732 -7.218 6.315 -4.759 -3.664 -2.817 H16 FX7 47 FX7 H17 H17 H 0 1 N N N 21.720 -6.118 5.392 -5.341 -2.819 -0.582 H17 FX7 48 FX7 H18 H18 H 0 1 N N N 28.539 4.786 8.879 -6.665 2.196 0.404 H18 FX7 49 FX7 H19 H19 H 0 1 N N N 29.594 3.950 7.689 -6.158 3.849 -0.019 H19 FX7 50 FX7 H20 H20 H 0 1 N N N 31.236 4.417 9.194 -6.907 3.483 -2.354 H20 FX7 51 FX7 H21 H21 H 0 1 N N N 31.209 6.040 8.423 -7.415 1.830 -1.931 H21 FX7 52 FX7 H22 H22 H 0 1 N N N 31.123 6.213 10.885 -9.009 2.744 -0.266 H22 FX7 53 FX7 H23 H23 H 0 1 N N N 29.610 6.827 10.135 -8.501 4.397 -0.689 H23 FX7 54 FX7 H24 H24 H 0 1 N N N 29.637 5.204 10.906 -9.342 3.390 -1.891 H24 FX7 55 # 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 FX7 O17 C9 DOUB N N 1 FX7 O19 N16 DOUB N N 2 FX7 O22 C21 DOUB N N 3 FX7 N16 O18 SING N N 4 FX7 N16 C15 SING N N 5 FX7 C9 C10 SING N N 6 FX7 C9 N8 SING N N 7 FX7 C15 C10 DOUB Y N 8 FX7 C15 C14 SING Y N 9 FX7 BR2 C4 SING N N 10 FX7 C10 C11 SING Y N 11 FX7 C21 C25 SING N N 12 FX7 C21 O20 SING N N 13 FX7 C5 C4 DOUB Y N 14 FX7 C5 C6 SING Y N 15 FX7 C4 C3 SING Y N 16 FX7 C14 C13 DOUB Y N 17 FX7 C7 C6 SING N N 18 FX7 C7 N8 SING N N 19 FX7 C25 C30 SING N N 20 FX7 C6 C1 DOUB Y N 21 FX7 C30 C29 SING N N 22 FX7 C11 C12 DOUB Y N 23 FX7 C3 C2 DOUB Y N 24 FX7 C1 C2 SING Y N 25 FX7 C1 O20 SING N N 26 FX7 C13 C12 SING Y N 27 FX7 C2 BR1 SING N N 28 FX7 C29 C28 SING N N 29 FX7 C28 C8 SING N N 30 FX7 C8 C16 SING N N 31 FX7 C16 C17 SING N N 32 FX7 C28 H1 SING N N 33 FX7 C28 H2 SING N N 34 FX7 C29 H3 SING N N 35 FX7 C29 H4 SING N N 36 FX7 C30 H5 SING N N 37 FX7 C30 H6 SING N N 38 FX7 C25 H7 SING N N 39 FX7 C25 H8 SING N N 40 FX7 C3 H9 SING N N 41 FX7 C5 H10 SING N N 42 FX7 C7 H11 SING N N 43 FX7 C7 H12 SING N N 44 FX7 N8 H13 SING N N 45 FX7 C11 H14 SING N N 46 FX7 C12 H15 SING N N 47 FX7 C13 H16 SING N N 48 FX7 C14 H17 SING N N 49 FX7 C8 H18 SING N N 50 FX7 C8 H19 SING N N 51 FX7 C16 H20 SING N N 52 FX7 C16 H21 SING N N 53 FX7 C17 H22 SING N N 54 FX7 C17 H23 SING N N 55 FX7 C17 H24 SING N N 56 # 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 FX7 SMILES ACDLabs 12.01 "C(CCC)CCCC(Oc1c(Br)cc(Br)cc1CNC(c2ccccc2[N+]([O-])=O)=O)=O" FX7 InChI InChI 1.03 "InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28)" FX7 InChIKey InChI 1.03 NDEWIQZBBTYPHA-UHFFFAOYSA-N FX7 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O" FX7 SMILES CACTVS 3.385 "CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O" FX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]" FX7 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[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 FX7 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate" FX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] octanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FX7 "Create component" 2018-04-23 RCSB FX7 "Initial release" 2018-08-08 RCSB #