data_YQY # _chem_comp.id YQY _chem_comp.name "[3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C17 H15 F3 I N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 477.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YQY _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 4ANB _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 YQY F26 F26 F 0 1 N N N 25.924 -24.912 3.057 0.206 -3.743 -0.741 F26 YQY 1 YQY C9 C9 C 0 1 Y N N 25.567 -23.658 3.175 1.201 -3.000 -0.207 C9 YQY 2 YQY C10 C10 C 0 1 Y N N 24.601 -23.255 2.317 2.100 -3.578 0.673 C10 YQY 3 YQY F22 F22 F 0 1 N N N 24.144 -24.227 1.534 1.980 -4.884 0.996 F22 YQY 4 YQY C11 C11 C 0 1 Y N N 24.143 -21.959 2.296 3.125 -2.821 1.224 C11 YQY 5 YQY C12 C12 C 0 1 Y N N 24.719 -21.065 3.180 3.258 -1.489 0.903 C12 YQY 6 YQY C13 C13 C 0 1 Y N N 25.759 -21.467 4.017 2.358 -0.892 0.016 C13 YQY 7 YQY C16 C16 C 0 1 N N N 26.377 -20.466 4.929 2.496 0.533 -0.331 C16 YQY 8 YQY O18 O18 O 0 1 N N N 26.851 -20.809 6.012 1.644 1.080 -1.006 O18 YQY 9 YQY N17 N17 N 0 1 N N N 26.456 -19.186 4.593 3.566 1.231 0.098 N17 YQY 10 YQY C21 C21 C 0 1 N N N 26.112 -18.446 3.386 4.001 2.635 0.057 C21 YQY 11 YQY C20 C20 C 0 1 N N N 26.753 -17.270 4.128 5.450 2.132 0.116 C20 YQY 12 YQY O23 O23 O 0 1 N N N 28.059 -16.846 3.745 6.020 1.837 -1.161 O23 YQY 13 YQY C24 C24 C 0 1 N N N 25.776 -16.111 4.193 6.368 2.967 1.011 C24 YQY 14 YQY N25 N25 N 0 1 N N N 26.338 -15.175 5.104 7.721 2.397 0.991 N25 YQY 15 YQY C19 C19 C 0 1 N N N 27.004 -18.082 5.367 4.810 0.924 0.820 C19 YQY 16 YQY C8 C8 C 0 1 Y N N 26.221 -22.786 3.994 1.324 -1.658 -0.546 C8 YQY 17 YQY N7 N7 N 0 1 N N N 27.240 -23.214 4.788 0.426 -1.076 -1.434 N7 YQY 18 YQY C5 C5 C 0 1 Y N N 28.334 -23.995 4.374 -0.813 -0.617 -0.975 C5 YQY 19 YQY C6 C6 C 0 1 Y N N 29.254 -24.368 5.351 -1.669 0.060 -1.837 C6 YQY 20 YQY F15 F15 F 0 1 N N N 29.024 -23.920 6.564 -1.305 0.277 -3.120 F15 YQY 21 YQY C1 C1 C 0 1 Y N N 30.399 -25.157 5.146 -2.893 0.512 -1.380 C1 YQY 22 YQY C4 C4 C 0 1 Y N N 28.596 -24.489 3.087 -1.194 -0.842 0.341 C4 YQY 23 YQY C3 C3 C 0 1 Y N N 29.749 -25.308 2.898 -2.419 -0.388 0.792 C3 YQY 24 YQY C2 C2 C 0 1 Y N N 30.663 -25.625 3.902 -3.266 0.290 -0.065 C2 YQY 25 YQY I14 I14 I 0 1 N N N 32.390 -26.913 3.663 -5.121 0.976 0.624 I14 YQY 26 YQY H11 H11 H 0 1 N N N 23.363 -21.651 1.615 3.822 -3.280 1.910 H11 YQY 27 YQY H12 H12 H 0 1 N N N 24.360 -20.047 3.222 4.057 -0.906 1.335 H12 YQY 28 YQY H211 H211 H 0 0 N N N 26.630 -18.767 2.470 3.754 3.139 -0.878 H211 YQY 29 YQY H212 H212 H 0 0 N N N 25.036 -18.347 3.182 3.704 3.207 0.936 H212 YQY 30 YQY H191 H191 H 0 0 N N N 26.414 -17.788 6.248 4.726 1.045 1.900 H191 YQY 31 YQY H192 H192 H 0 0 N N N 28.061 -18.188 5.652 5.253 -0.031 0.535 H192 YQY 32 YQY H23 H23 H 0 1 N N N 28.326 -16.113 4.287 6.933 1.521 -1.120 H23 YQY 33 YQY H241 H241 H 0 0 N N N 25.659 -15.654 3.199 6.400 3.993 0.641 H241 YQY 34 YQY H242 H242 H 0 0 N N N 24.797 -16.457 4.556 5.985 2.961 2.031 H242 YQY 35 YQY H251 H251 H 0 0 N N N 25.732 -14.384 5.187 8.073 2.333 0.048 H251 YQY 36 YQY H252 H252 H 0 0 N N N 26.447 -15.606 6.000 8.347 2.931 1.575 H252 YQY 37 YQY H7 H7 H 0 1 N N N 27.208 -22.950 5.752 0.658 -0.988 -2.372 H7 YQY 38 YQY H4 H4 H 0 1 N N N 27.941 -24.255 2.260 -0.534 -1.372 1.012 H4 YQY 39 YQY H1 H1 H 0 1 N N N 31.060 -25.387 5.969 -3.558 1.039 -2.048 H1 YQY 40 YQY H3 H3 H 0 1 N N N 29.926 -25.709 1.911 -2.715 -0.563 1.816 H3 YQY 41 # 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 YQY F26 C9 SING N N 1 YQY C9 C10 SING Y N 2 YQY C9 C8 DOUB Y N 3 YQY C10 F22 SING N N 4 YQY C10 C11 DOUB Y N 5 YQY C11 C12 SING Y N 6 YQY C12 C13 DOUB Y N 7 YQY C13 C16 SING N N 8 YQY C13 C8 SING Y N 9 YQY C16 O18 DOUB N N 10 YQY C16 N17 SING N N 11 YQY N17 C21 SING N N 12 YQY N17 C19 SING N N 13 YQY C21 C20 SING N N 14 YQY C20 O23 SING N N 15 YQY C20 C24 SING N N 16 YQY C20 C19 SING N N 17 YQY C24 N25 SING N N 18 YQY C8 N7 SING N N 19 YQY N7 C5 SING N N 20 YQY C5 C6 SING Y N 21 YQY C5 C4 DOUB Y N 22 YQY C6 F15 SING N N 23 YQY C6 C1 DOUB Y N 24 YQY C1 C2 SING Y N 25 YQY C4 C3 SING Y N 26 YQY C3 C2 DOUB Y N 27 YQY C2 I14 SING N N 28 YQY C11 H11 SING N N 29 YQY C12 H12 SING N N 30 YQY C21 H211 SING N N 31 YQY C21 H212 SING N N 32 YQY C19 H191 SING N N 33 YQY C19 H192 SING N N 34 YQY O23 H23 SING N N 35 YQY C24 H241 SING N N 36 YQY C24 H242 SING N N 37 YQY N25 H251 SING N N 38 YQY N25 H252 SING N N 39 YQY N7 H7 SING N N 40 YQY C4 H4 SING N N 41 YQY C1 H1 SING N N 42 YQY C3 H3 SING N N 43 # 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 YQY SMILES ACDLabs 12.01 "O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(CN)C3" YQY InChI InChI 1.03 "InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2" YQY InChIKey InChI 1.03 GLTAPZSWBNABCW-UHFFFAOYSA-N YQY SMILES_CANONICAL CACTVS 3.385 "NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F" YQY SMILES CACTVS 3.385 "NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F" YQY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O" YQY SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)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 YQY "SYSTEMATIC NAME" ACDLabs 12.01 "[3-(aminomethyl)-3-hydroxyazetidin-1-yl]{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}methanone" YQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[3-(aminomethyl)-3-oxidanyl-azetidin-1-yl]-[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YQY "Create component" 2012-03-16 EBI YQY "Initial release" 2012-12-14 RCSB YQY "Modify descriptor" 2014-09-05 RCSB #