data_ZP2
# 
_chem_comp.id                                    ZP2 
_chem_comp.name                                  "(3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Pharmacokinetically Improved TTR Binder (PITB)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-29 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        307.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZP2 
_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        8PM9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ZP2 O22 O1  O 0  1 N N N N N N 2.773  27.552 1.951  -4.326 2.349  -0.420 O22 ZP2 1  
ZP2 O17 O2  O 0  1 N N N N N N 0.539  30.382 0.285  -3.942 -1.598 0.263  O17 ZP2 2  
ZP2 C11 C1  C 0  1 Y N N N N N -0.468 26.370 -0.281 -0.514 0.694  0.001  C11 ZP2 3  
ZP2 C02 C2  C 0  1 Y N N N N N 0.193  21.396 0.375  4.368  0.879  0.487  C02 ZP2 4  
ZP2 C03 C3  C 0  1 Y N N N N N 0.287  21.468 1.748  4.526  -0.354 -0.129 C03 ZP2 5  
ZP2 C04 C4  C 0  1 Y N N N N N 0.002  22.650 2.402  3.445  -0.978 -0.729 C04 ZP2 6  
ZP2 C06 C5  C 0  1 Y N N N N N -0.380 23.782 1.696  2.202  -0.375 -0.718 C06 ZP2 7  
ZP2 C07 C6  C 0  1 Y N N N N N -0.468 23.718 0.313  2.035  0.867  -0.101 C07 ZP2 8  
ZP2 C08 C7  C 0  1 Y N N N N N -0.188 22.520 -0.339 3.127  1.493  0.503  C08 ZP2 9  
ZP2 C09 C8  C 0  1 N N N N N N -0.895 24.922 -0.529 0.707  1.516  -0.087 C09 ZP2 10 
ZP2 C12 C9  C 0  1 Y N N N N N -1.269 27.381 -0.786 -0.418 -0.682 0.238  C12 ZP2 11 
ZP2 C13 C10 C 0  1 Y N N N N N -0.946 28.711 -0.597 -1.565 -1.445 0.325  C13 ZP2 12 
ZP2 C15 C11 C 0  1 N N N N N N -2.887 29.300 -1.828 -0.163 -3.330 0.697  C15 ZP2 13 
ZP2 C16 C12 C 0  1 Y N N N N N 0.205  29.036 0.095  -2.816 -0.845 0.177  C16 ZP2 14 
ZP2 C18 C13 C 0  1 Y N N N N N 1.017  28.034 0.595  -2.911 0.520  -0.058 C18 ZP2 15 
ZP2 C19 C14 C 0  1 Y N N N N N 0.686  26.698 0.408  -1.771 1.288  -0.146 C19 ZP2 16 
ZP2 F05 F1  F 0  1 N N N N N N 0.105  22.668 3.757  3.606  -2.179 -1.326 F05 ZP2 17 
ZP2 N20 N1  N 1  1 N N N N N N 2.225  28.375 1.322  -4.241 1.151  -0.214 N20 ZP2 18 
ZP2 O01 O3  O 0  1 N N N N N N 0.485  20.179 -0.262 5.432  1.484  1.079  O01 ZP2 19 
ZP2 O10 O4  O 0  1 N N N N N N -1.619 24.716 -1.437 0.622  2.727  -0.148 O10 ZP2 20 
ZP2 O14 O5  O 0  1 N N N N N N -1.767 29.730 -1.103 -1.475 -2.783 0.555  O14 ZP2 21 
ZP2 O21 O6  O -1 1 N N N N N N 2.739  29.681 1.283  -5.249 0.473  -0.136 O21 ZP2 22 
ZP2 H1  H1  H 0  1 N N N N N N 1.399  30.442 0.684  -4.301 -1.669 1.158  H1  ZP2 23 
ZP2 H2  H2  H 0  1 N N N N N N 0.584  20.598 2.314  5.496  -0.830 -0.140 H2  ZP2 24 
ZP2 H3  H3  H 0  1 N N N N N N -0.606 24.701 2.217  1.360  -0.863 -1.188 H3  ZP2 25 
ZP2 H4  H4  H 0  1 N N N N N N -0.269 22.467 -1.415 3.003  2.453  0.983  H4  ZP2 26 
ZP2 H5  H5  H 0  1 N N N N N N -2.162 27.125 -1.337 0.551  -1.145 0.352  H5  ZP2 27 
ZP2 H6  H6  H 0  1 N N N N N N -3.457 30.174 -2.176 0.405  -3.151 -0.216 H6  ZP2 28 
ZP2 H7  H7  H 0  1 N N N N N N -2.557 28.708 -2.695 0.341  -2.854 1.538  H7  ZP2 29 
ZP2 H8  H8  H 0  1 N N N N N N -3.526 28.680 -1.182 -0.234 -4.403 0.876  H8  ZP2 30 
ZP2 H9  H9  H 0  1 N N N N N N 1.326  25.920 0.798  -1.848 2.351  -0.324 H9  ZP2 31 
ZP2 H10 H10 H 0  1 N N N N N N 0.725  19.530 0.389  5.933  2.063  0.489  H10 ZP2 32 
# 
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 
ZP2 C15 O14 SING N N 1  
ZP2 O10 C09 DOUB N N 2  
ZP2 O14 C13 SING N N 3  
ZP2 C12 C13 DOUB Y N 4  
ZP2 C12 C11 SING Y N 5  
ZP2 C13 C16 SING Y N 6  
ZP2 C09 C11 SING N N 7  
ZP2 C09 C07 SING N N 8  
ZP2 C08 C07 DOUB Y N 9  
ZP2 C08 C02 SING Y N 10 
ZP2 C11 C19 DOUB Y N 11 
ZP2 O01 C02 SING N N 12 
ZP2 C16 O17 SING N N 13 
ZP2 C16 C18 DOUB Y N 14 
ZP2 C07 C06 SING Y N 15 
ZP2 C02 C03 DOUB Y N 16 
ZP2 C19 C18 SING Y N 17 
ZP2 C18 N20 SING N N 18 
ZP2 O21 N20 SING N N 19 
ZP2 N20 O22 DOUB N N 20 
ZP2 C06 C04 DOUB Y N 21 
ZP2 C03 C04 SING Y N 22 
ZP2 C04 F05 SING N N 23 
ZP2 O17 H1  SING N N 24 
ZP2 C03 H2  SING N N 25 
ZP2 C06 H3  SING N N 26 
ZP2 C08 H4  SING N N 27 
ZP2 C12 H5  SING N N 28 
ZP2 C15 H6  SING N N 29 
ZP2 C15 H7  SING N N 30 
ZP2 C15 H8  SING N N 31 
ZP2 C19 H9  SING N N 32 
ZP2 O01 H10 SING N N 33 
# 
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 
ZP2 InChI            InChI                1.06  "InChI=1S/C14H10FNO6/c1-22-12-5-8(4-11(14(12)19)16(20)21)13(18)7-2-9(15)6-10(17)3-7/h2-6,17,19H,1H3" 
ZP2 InChIKey         InChI                1.06  LHCGDAFIWWCKGM-UHFFFAOYSA-N                                                                          
ZP2 SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(O)cc(F)c2"                                                     
ZP2 SMILES           CACTVS               3.385 "COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(O)cc(F)c2"                                                     
ZP2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2cc(cc(c2)F)O"                                                     
ZP2 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2cc(cc(c2)F)O"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           ZP2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZP2 
_pdbx_chem_comp_synonyms.name         "Pharmacokinetically Improved TTR Binder (PITB)" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZP2 "Create component" 2023-06-29 PDBE 
ZP2 "Initial release"  2024-05-08 RCSB 
# 
