data_ZUC
# 
_chem_comp.id                                    ZUC 
_chem_comp.name                                  "3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-05 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        246.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUC 
_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        7G9P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
ZUC N1  N1  N 0 1 N N N -12.228 22.812 -17.425 -0.508 0.700  -0.191 N1  ZUC 1  
ZUC C4  C1  C 0 1 Y N N -10.991 22.700 -21.423 -4.519 -0.423 0.015  C4  ZUC 2  
ZUC C5  C2  C 0 1 Y N N -12.067 21.943 -21.008 -3.568 -1.343 -0.385 C5  ZUC 3  
ZUC C6  C3  C 0 1 Y N N -12.473 21.986 -19.678 -2.234 -0.976 -0.455 C6  ZUC 4  
ZUC C7  C4  C 0 1 Y N N -11.795 22.809 -18.770 -1.855 0.323  -0.122 C7  ZUC 5  
ZUC C8  C5  C 0 1 N N N -13.036 23.703 -16.811 0.457  -0.183 0.134  C8  ZUC 6  
ZUC C10 C6  C 0 1 Y N N -13.551 22.223 -14.863 2.249  1.451  -0.491 C10 ZUC 7  
ZUC C13 C7  C 0 1 Y N N -13.021 24.485 -14.387 2.900  -0.714 0.317  C13 ZUC 8  
ZUC C1  C8  C 0 1 N N N -9.909  24.407 -18.215 -2.409 2.647  0.639  C1  ZUC 9  
ZUC C2  C9  C 0 1 Y N N -10.681 23.547 -19.179 -2.815 1.241  0.278  C2  ZUC 10 
ZUC C3  C10 C 0 1 Y N N -10.290 23.467 -20.513 -4.143 0.866  0.346  C3  ZUC 11 
ZUC O1  O1  O 0 1 N N N -13.543 21.274 -19.249 -1.298 -1.880 -0.847 O1  ZUC 12 
ZUC O2  O2  O 0 1 N N N -13.625 24.600 -17.404 0.157  -1.286 0.549  O2  ZUC 13 
ZUC C9  C11 C 0 1 Y N N -13.231 23.493 -15.330 1.881  0.188  -0.015 C9  ZUC 14 
ZUC C11 C12 C 0 1 Y N N -13.707 22.036 -13.506 3.590  1.757  -0.614 C11 ZUC 15 
ZUC N2  N2  N 0 1 Y N N -13.559 23.009 -12.609 4.518  0.880  -0.285 N2  ZUC 16 
ZUC C12 C13 C 0 1 Y N N -13.203 24.213 -13.049 4.219  -0.318 0.172  C12 ZUC 17 
ZUC F1  F1  F 0 1 N N N -12.659 25.725 -14.772 2.600  -1.945 0.787  F1  ZUC 18 
ZUC H1  H1  H 0 1 N N N -11.894 22.060 -16.856 -0.269 1.596  -0.476 H1  ZUC 19 
ZUC H2  H2  H 0 1 N N N -10.696 22.693 -22.462 -5.559 -0.710 0.065  H2  ZUC 20 
ZUC H3  H3  H 0 1 N N N -12.593 21.318 -21.714 -3.865 -2.349 -0.643 H3  ZUC 21 
ZUC H4  H4  H 0 1 N N N -13.675 21.399 -15.550 1.495  2.175  -0.762 H4  ZUC 22 
ZUC H5  H5  H 0 1 N N N -10.334 25.421 -18.206 -2.443 3.274  -0.251 H5  ZUC 23 
ZUC H6  H6  H 0 1 N N N -9.972  23.974 -17.206 -3.095 3.042  1.388  H6  ZUC 24 
ZUC H7  H7  H 0 1 N N N -8.856  24.454 -18.528 -1.396 2.641  1.041  H7  ZUC 25 
ZUC H8  H8  H 0 1 N N N -9.421  24.016 -20.843 -4.890 1.582  0.657  H8  ZUC 26 
ZUC H9  H9  H 0 1 N N N -13.672 21.424 -18.320 -1.068 -1.827 -1.785 H9  ZUC 27 
ZUC H10 H10 H 0 1 N N N -13.963 21.048 -13.152 3.882  2.728  -0.985 H10 ZUC 28 
ZUC H11 H11 H 0 1 N N N -13.051 25.006 -12.331 5.013  -1.006 0.425  H11 ZUC 29 
# 
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 
ZUC C4  C5  DOUB Y N 1  
ZUC C4  C3  SING Y N 2  
ZUC C5  C6  SING Y N 3  
ZUC C3  C2  DOUB Y N 4  
ZUC C6  O1  SING N N 5  
ZUC C6  C7  DOUB Y N 6  
ZUC C2  C7  SING Y N 7  
ZUC C2  C1  SING N N 8  
ZUC C7  N1  SING N N 9  
ZUC N1  C8  SING N N 10 
ZUC O2  C8  DOUB N N 11 
ZUC C8  C9  SING N N 12 
ZUC C9  C10 DOUB Y N 13 
ZUC C9  C13 SING Y N 14 
ZUC C10 C11 SING Y N 15 
ZUC F1  C13 SING N N 16 
ZUC C13 C12 DOUB Y N 17 
ZUC C11 N2  DOUB Y N 18 
ZUC C12 N2  SING Y N 19 
ZUC N1  H1  SING N N 20 
ZUC C4  H2  SING N N 21 
ZUC C5  H3  SING N N 22 
ZUC C10 H4  SING N N 23 
ZUC C1  H5  SING N N 24 
ZUC C1  H6  SING N N 25 
ZUC C1  H7  SING N N 26 
ZUC C3  H8  SING N N 27 
ZUC O1  H9  SING N N 28 
ZUC C11 H10 SING N N 29 
ZUC C12 H11 SING N N 30 
# 
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 
ZUC SMILES           ACDLabs              12.01 "O=C(Nc1c(C)cccc1O)c1ccncc1F"                                                                   
ZUC InChI            InChI                1.06  "InChI=1S/C13H11FN2O2/c1-8-3-2-4-11(17)12(8)16-13(18)9-5-6-15-7-10(9)14/h2-7,17H,1H3,(H,16,18)" 
ZUC InChIKey         InChI                1.06  PDGRBWXZTBUJKY-UHFFFAOYSA-N                                                                     
ZUC SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(O)c1NC(=O)c2ccncc2F"                                                                   
ZUC SMILES           CACTVS               3.385 "Cc1cccc(O)c1NC(=O)c2ccncc2F"                                                                   
ZUC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1NC(=O)c2ccncc2F)O"                                                                   
ZUC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1NC(=O)c2ccncc2F)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 
ZUC "SYSTEMATIC NAME" ACDLabs              12.01 "3-fluoro-N-(2-hydroxy-6-methylphenyl)pyridine-4-carboxamide"         
ZUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-fluoranyl-~{N}-(2-methyl-6-oxidanyl-phenyl)pyridine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZUC "Create component" 2023-07-05 RCSB 
ZUC "Initial release"  2023-07-26 RCSB 
# 
