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 
# 
