data_CFQ # _chem_comp.id CFQ _chem_comp.name "1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 As F3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2007-08-22 _chem_comp.pdbx_modified_date 2026-04-04 _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 368.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFQ _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 2V96 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CFQ AS AS AS 1 0 N N N N N N 101.658 57.082 22.498 -4.012 0.217 -0.256 AS CFQ 1 CFQ C1 C1 C 0 1 N N N N N N 102.784 58.911 21.869 -4.275 -1.665 0.335 C1 CFQ 2 CFQ C2 C2 C 0 1 N N N N N N 103.066 55.579 23.363 -3.930 0.283 -2.243 C2 CFQ 3 CFQ C3 C3 C 0 1 N N N N N N 100.695 56.147 20.701 -5.532 1.331 0.383 C3 CFQ 4 CFQ C4 C4 C 0 1 N N N N N N 100.140 57.659 24.046 -2.311 0.919 0.502 C4 CFQ 5 CFQ C5 C5 C 0 1 N N N N N N 99.263 56.483 24.537 -1.142 0.062 0.011 C5 CFQ 6 CFQ O1 O1 O 0 1 N N N N N N 99.965 55.219 24.451 0.079 0.566 0.556 O1 CFQ 7 CFQ C6 C6 C 0 1 N N S N N N 99.351 54.091 25.094 1.239 -0.167 0.157 C6 CFQ 8 CFQ C14 C14 C 0 1 N N N N N N 100.435 53.185 25.723 1.500 -1.294 1.159 C14 CFQ 9 CFQ C7 C7 C 0 1 Y N N N N N 98.370 53.465 24.017 2.429 0.757 0.119 C7 CFQ 10 CFQ C8 C8 C 0 1 Y N N N N N 96.970 53.192 24.302 3.515 0.453 -0.680 C8 CFQ 11 CFQ C9 C9 C 0 1 Y N N N N N 96.165 52.643 23.271 4.607 1.300 -0.714 C9 CFQ 12 CFQ C10 C10 C 0 1 Y N N N N N 96.693 52.366 22.014 4.611 2.452 0.050 C10 CFQ 13 CFQ C11 C11 C 0 1 Y N N N N N 98.029 52.617 21.741 3.525 2.757 0.848 C11 CFQ 14 CFQ C12 C12 C 0 1 Y N N N N N 98.864 53.159 22.726 2.432 1.911 0.879 C12 CFQ 15 CFQ N2 N2 N 1 1 N N N N N N 96.253 53.441 25.618 3.510 -0.781 -1.498 N2 CFQ 16 CFQ O2 O2 O -1 1 N N N N N N 96.819 53.907 26.595 4.507 -1.104 -2.119 O2 CFQ 17 CFQ O3 O3 O 0 1 N N N N N N 95.070 53.194 25.762 2.509 -1.473 -1.550 O3 CFQ 18 CFQ F1 F1 F 0 1 N N N N N N 99.930 52.079 26.259 0.395 -2.152 1.194 F1 CFQ 19 CFQ F2 F2 F 0 1 N N N N N N 101.347 52.800 24.846 2.635 -2.011 0.769 F2 CFQ 20 CFQ F3 F3 F 0 1 N N N N N N 101.076 53.795 26.714 1.707 -0.748 2.431 F3 CFQ 21 CFQ H1C1 1H1C H 0 0 N N N N N N 102.084 59.645 21.444 -3.443 -2.275 -0.015 H1C1 CFQ 22 CFQ H1C2 2H1C H 0 0 N N N N N N 103.289 59.349 22.742 -4.320 -1.701 1.423 H1C2 CFQ 23 CFQ H1C3 3H1C H 0 0 N N N N N N 103.533 58.638 21.111 -5.207 -2.049 -0.080 H1C3 CFQ 24 CFQ H2C1 1H2C H 0 0 N N N N N N 102.505 54.684 23.669 -4.861 -0.101 -2.658 H2C1 CFQ 25 CFQ H2C2 2H2C H 0 0 N N N N N N 103.815 55.301 22.607 -3.786 1.314 -2.566 H2C2 CFQ 26 CFQ H2C3 3H2C H 0 0 N N N N N N 103.572 56.012 24.239 -3.097 -0.327 -2.593 H2C3 CFQ 27 CFQ H3C1 1H3C H 0 0 N N N N N N 100.141 55.248 21.008 -5.577 1.295 1.471 H3C1 CFQ 28 CFQ H3C2 2H3C H 0 0 N N N N N N 100.001 56.866 20.241 -5.388 2.362 0.059 H3C2 CFQ 29 CFQ H3C3 3H3C H 0 0 N N N N N N 101.471 55.869 19.972 -6.464 0.947 -0.033 H3C3 CFQ 30 CFQ H4C1 1H4C H 0 0 N N N N N N 100.672 58.079 24.912 -2.167 1.949 0.179 H4C1 CFQ 31 CFQ H4C2 2H4C H 0 0 N N N N N N 99.480 58.426 23.614 -2.356 0.882 1.591 H4C2 CFQ 32 CFQ H5C1 1H5C H 0 0 N N N N N N 98.980 56.663 25.585 -1.286 -0.969 0.335 H5C1 CFQ 33 CFQ H5C2 2H5C H 0 0 N N N N N N 98.357 56.430 23.916 -1.097 0.098 -1.077 H5C2 CFQ 34 CFQ H6 H6 H 0 1 N N N N N N 98.721 54.460 25.917 1.078 -0.592 -0.834 H6 CFQ 35 CFQ H12 H12 H 0 1 N N N N N N 99.903 53.347 22.497 1.581 2.151 1.500 H12 CFQ 36 CFQ H9 H9 H 0 1 N N N N N N 95.123 52.436 23.465 5.456 1.062 -1.338 H9 CFQ 37 CFQ H10 H10 H 0 1 N N N N N N 96.057 51.952 21.245 5.465 3.114 0.023 H10 CFQ 38 CFQ H11 H11 H 0 1 N N N N N N 98.428 52.393 20.763 3.529 3.657 1.445 H11 CFQ 39 # 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 CFQ AS C1 SING N N 1 CFQ AS C2 SING N N 2 CFQ AS C3 SING N N 3 CFQ AS C4 SING N N 4 CFQ C4 C5 SING N N 5 CFQ C5 O1 SING N N 6 CFQ O1 C6 SING N N 7 CFQ C6 C14 SING N N 8 CFQ C6 C7 SING N N 9 CFQ C14 F1 SING N N 10 CFQ C14 F2 SING N N 11 CFQ C14 F3 SING N N 12 CFQ C7 C8 SING Y N 13 CFQ C7 C12 DOUB Y N 14 CFQ C8 C9 DOUB Y N 15 CFQ C8 N2 SING N N 16 CFQ C9 C10 SING Y N 17 CFQ C10 C11 DOUB Y N 18 CFQ C11 C12 SING Y N 19 CFQ N2 O2 SING N N 20 CFQ N2 O3 DOUB N N 21 CFQ C1 H1C1 SING N N 22 CFQ C1 H1C2 SING N N 23 CFQ C1 H1C3 SING N N 24 CFQ C2 H2C1 SING N N 25 CFQ C2 H2C2 SING N N 26 CFQ C2 H2C3 SING N N 27 CFQ C3 H3C1 SING N N 28 CFQ C3 H3C2 SING N N 29 CFQ C3 H3C3 SING N N 30 CFQ C4 H4C1 SING N N 31 CFQ C4 H4C2 SING N N 32 CFQ C5 H5C1 SING N N 33 CFQ C5 H5C2 SING N N 34 CFQ C6 H6 SING N N 35 CFQ C12 H12 SING N N 36 CFQ C9 H9 SING N N 37 CFQ C10 H10 SING N N 38 CFQ C11 H11 SING N N 39 # 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 CFQ SMILES ACDLabs 14.52 "O=[N+]([O-])c1ccccc1C(OCC[As+](C)(C)C)C(F)(F)F" CFQ InChI InChI 1.06 "InChI=1S/C13H18AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3/q+1/t12-/m0/s1" CFQ InChIKey InChI 1.06 CXESBBIBKWBQOV-LBPRGKRZSA-N CFQ SMILES_CANONICAL CACTVS 3.385 "C[As+](C)(C)CCO[C@@H](c1ccccc1[N+]([O-])=O)C(F)(F)F" CFQ SMILES CACTVS 3.385 "C[As+](C)(C)CCO[CH](c1ccccc1[N+]([O-])=O)C(F)(F)F" CFQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F" CFQ SMILES "OpenEye OEToolkits" 3.1.0.0 "C[As+](C)(C)CCOC(c1ccccc1[N+](=O)[O-])C(F)(F)F" # 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 CFQ "SYSTEMATIC NAME" ACDLabs 14.52 "trimethyl{2-[(1S)-2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl}arsanium" CFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "trimethyl-[2-[(1~{S})-2,2,2-tris(fluoranyl)-1-(2-nitrophenyl)ethoxy]ethyl]arsanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CFQ "Create component" 2007-08-22 RCSB CFQ "Modify aromatic_flag" 2011-06-04 RCSB CFQ "Modify descriptor" 2011-06-04 RCSB CFQ "Other modification" 2026-04-04 RCSB #