data_2P7
# 
_chem_comp.id                                    2P7 
_chem_comp.name                                  "[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H12 F3 I N2 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                        448.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2P7 
_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        4AN9 
_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 
2P7 C5   C5   C 0 1 Y N N -28.553 -23.634 -4.712 -0.019 -1.013 0.871  C5   2P7 1  
2P7 C6   C6   C 0 1 Y N N -28.873 -24.117 -3.441 -0.203 -0.432 -0.377 C6   2P7 2  
2P7 C7   C7   C 0 1 Y N N -30.003 -24.920 -3.236 -1.469 -0.052 -0.780 C7   2P7 3  
2P7 C2   C2   C 0 1 Y N N -30.863 -25.250 -4.283 -2.552 -0.248 0.057  C2   2P7 4  
2P7 C3   C3   C 0 1 Y N N -30.540 -24.765 -5.534 -2.373 -0.826 1.301  C3   2P7 5  
2P7 C4   C4   C 0 1 Y N N -29.422 -23.985 -5.752 -1.111 -1.215 1.709  C4   2P7 6  
2P7 N8   N8   N 0 1 N N N -27.448 -22.836 -4.954 1.262  -1.399 1.282  N8   2P7 7  
2P7 C9   C9   C 0 1 Y N N -26.513 -22.367 -4.049 2.332  -1.311 0.398  C9   2P7 8  
2P7 C14  C14  C 0 1 Y N N -26.071 -21.015 -3.973 2.998  -0.089 0.215  C14  2P7 9  
2P7 C13  C13  C 0 1 Y N N -25.124 -20.625 -3.046 4.072  -0.013 -0.676 C13  2P7 10 
2P7 C12  C12  C 0 1 Y N N -24.569 -21.580 -2.197 4.472  -1.134 -1.368 C12  2P7 11 
2P7 C11  C11  C 0 1 Y N N -24.964 -22.919 -2.270 3.813  -2.343 -1.187 C11  2P7 12 
2P7 C10  C10  C 0 1 Y N N -25.940 -23.288 -3.208 2.751  -2.435 -0.305 C10  2P7 13 
2P7 C15  C15  C 0 1 N N N -26.658 -19.961 -4.869 2.566  1.108  0.958  C15  2P7 14 
2P7 N17  N17  N 0 1 N N N -26.815 -18.634 -4.461 3.105  2.310  0.672  N17  2P7 15 
2P7 O16  O16  O 0 1 N N N -26.996 -20.431 -5.967 1.723  1.012  1.829  O16  2P7 16 
2P7 C19  C19  C 0 1 N N N -27.093 -16.721 -3.800 3.414  4.160  -0.245 C19  2P7 17 
2P7 C20  C20  C 0 1 N N N -26.482 -17.986 -3.191 2.909  3.694  1.127  C20  2P7 18 
2P7 O21  O21  O 0 1 N N N -28.246 -16.331 -3.024 2.399  4.258  -1.246 O21  2P7 19 
2P7 I1   I1   I 0 1 N N N -32.584 -26.495 -4.005 -4.468 0.331  -0.561 I1   2P7 20 
2P7 C18  C18  C 0 1 N N N -27.377 -17.428 -5.124 4.154  2.812  -0.228 C18  2P7 21 
2P7 F24  F24  F 0 1 N N N -29.208 -23.565 -7.014 -0.936 -1.780 2.924  F24  2P7 22 
2P7 F23  F23  F 0 1 N N N -26.362 -24.551 -3.345 2.118  -3.615 -0.130 F23  2P7 23 
2P7 F22  F22  F 0 1 N N N -24.393 -23.824 -1.425 4.214  -3.436 -1.872 F22  2P7 24 
2P7 H3   H3   H 0 1 N N N -31.182 -25.003 -6.369 -3.221 -0.978 1.952  H3   2P7 25 
2P7 H6   H6   H 0 1 N N N -28.239 -23.868 -2.603 0.642  -0.278 -1.031 H6   2P7 26 
2P7 H8   H8   H 0 1 N N N -27.308 -22.563 -5.906 1.403  -1.727 2.183  H8   2P7 27 
2P7 H7   H7   H 0 1 N N N -30.213 -25.292 -2.244 -1.612 0.400  -1.751 H7   2P7 28 
2P7 H13  H13  H 0 1 N N N -24.817 -19.592 -2.980 4.589  0.924  -0.821 H13  2P7 29 
2P7 H12  H12  H 0 1 N N N -23.824 -21.282 -1.474 5.302  -1.073 -2.056 H12  2P7 30 
2P7 H201 H201 H 0 0 N N N -27.014 -18.383 -2.314 1.865  3.946  1.314  H201 2P7 31 
2P7 H202 H202 H 0 0 N N N -25.406 -17.922 -2.970 3.564  3.978  1.950  H202 2P7 32 
2P7 H181 H181 H 0 0 N N N -26.801 -17.057 -5.984 5.138  2.864  0.237  H181 2P7 33 
2P7 H182 H182 H 0 0 N N N -28.440 -17.498 -5.397 4.171  2.313  -1.197 H182 2P7 34 
2P7 H19  H19  H 0 1 N N N -26.350 -15.918 -3.912 4.069  5.030  -0.209 H19  2P7 35 
2P7 H21  H21  H 0 1 N N N -28.629 -15.546 -3.398 1.935  5.107  -1.254 H21  2P7 36 
# 
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 
2P7 F24 C4   SING N N 1  
2P7 C4  C3   DOUB Y N 2  
2P7 C4  C5   SING Y N 3  
2P7 C3  C2   SING Y N 4  
2P7 C5  C6   DOUB Y N 5  
2P7 C5  N8   SING N N 6  
2P7 C6  C7   SING Y N 7  
2P7 C7  C2   DOUB Y N 8  
2P7 C2  I1   SING N N 9  
2P7 N8  C9   SING N N 10 
2P7 C9  C14  SING Y N 11 
2P7 C9  C10  DOUB Y N 12 
2P7 C14 C13  DOUB Y N 13 
2P7 C14 C15  SING N N 14 
2P7 C13 C12  SING Y N 15 
2P7 C12 C11  DOUB Y N 16 
2P7 C11 F22  SING N N 17 
2P7 C11 C10  SING Y N 18 
2P7 C10 F23  SING N N 19 
2P7 C15 O16  DOUB N N 20 
2P7 C15 N17  SING N N 21 
2P7 N17 C20  SING N N 22 
2P7 N17 C18  SING N N 23 
2P7 C20 C19  SING N N 24 
2P7 C19 O21  SING N N 25 
2P7 C19 C18  SING N N 26 
2P7 C3  H3   SING N N 27 
2P7 C6  H6   SING N N 28 
2P7 N8  H8   SING N N 29 
2P7 C7  H7   SING N N 30 
2P7 C13 H13  SING N N 31 
2P7 C12 H12  SING N N 32 
2P7 C20 H201 SING N N 33 
2P7 C20 H202 SING N N 34 
2P7 C18 H181 SING N N 35 
2P7 C18 H182 SING N N 36 
2P7 C19 H19  SING N N 37 
2P7 O21 H21  SING N N 38 
# 
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 
2P7 SMILES           ACDLabs              12.01 "O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc2)N3CC(O)C3"                                                                         
2P7 InChI            InChI                1.03  "InChI=1S/C16H12F3IN2O2/c17-11-3-2-10(16(24)22-6-9(23)7-22)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23H,6-7H2" 
2P7 InChIKey         InChI                1.03  COACPTNNJAFVAN-UHFFFAOYSA-N                                                                                           
2P7 SMILES_CANONICAL CACTVS               3.385 "OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F"                                                                           
2P7 SMILES           CACTVS               3.385 "OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F"                                                                           
2P7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)O"                                                                         
2P7 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)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 
2P7 "SYSTEMATIC NAME" ACDLabs              12.01 "{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}(3-hydroxyazetidin-1-yl)methanone"                
2P7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-(3-oxidanylazetidin-1-yl)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 
2P7 "Create component"  2012-03-16 EBI  
2P7 "Initial release"   2012-12-14 RCSB 
2P7 "Modify descriptor" 2014-09-05 RCSB 
# 
