data_FIY
# 
_chem_comp.id                                    FIY 
_chem_comp.name                                  "2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-24 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        291.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FIY 
_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        7QVU 
_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.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 
FIY C01 C1  C 0 1 N N N -36.277 43.387 -21.104 -0.676 -2.588 0.135  C01 FIY 1  
FIY C02 C2  C 0 1 N N N -36.970 42.141 -21.656 -1.119 -1.615 -0.960 C02 FIY 2  
FIY C03 C3  C 0 1 Y N N -36.476 40.837 -20.989 -1.637 -0.349 -0.328 C03 FIY 3  
FIY C04 C4  C 0 1 Y N N -37.269 40.004 -20.209 -0.917 0.758  -0.016 C04 FIY 4  
FIY C06 C5  C 0 1 Y N N -35.278 39.073 -20.274 -3.014 1.212  0.597  C06 FIY 5  
FIY C07 C6  C 0 1 Y N N -35.212 40.250 -21.038 -3.021 -0.065 0.066  C07 FIY 6  
FIY C08 C7  C 0 1 N N N -33.953 40.746 -21.803 -4.177 -0.954 -0.074 C08 FIY 7  
FIY C09 C8  C 0 1 N N N -34.038 41.593 -23.074 -4.942 -0.996 -1.371 C09 FIY 8  
FIY C11 C9  C 0 1 N N N -34.180 38.035 -19.994 -4.211 1.944  1.146  C11 FIY 9  
FIY C12 C10 C 0 1 Y N N -38.759 40.220 -19.841 0.534  0.934  -0.241 C12 FIY 10 
FIY C13 C11 C 0 1 Y N N -39.672 39.221 -19.362 1.099  2.148  -0.383 C13 FIY 11 
FIY C15 C12 C 0 1 Y N N -40.746 41.463 -19.522 2.627  0.183  -0.512 C15 FIY 12 
FIY C18 C13 C 0 1 N N N -42.198 43.290 -18.653 4.341  -1.050 0.443  C18 FIY 13 
FIY N05 N1  N 0 1 Y N N -36.525 38.959 -19.800 -1.757 1.689  0.542  N05 FIY 14 
FIY N16 N2  N 0 1 Y N N -39.412 41.529 -19.927 1.370  -0.094 -0.311 N16 FIY 15 
FIY N17 N3  N 0 1 N N N -41.560 42.698 -19.580 3.627  -0.733 -0.616 N17 FIY 16 
FIY N19 N4  N 0 1 N N N -42.277 42.810 -17.288 4.008  -0.542 1.671  N19 FIY 17 
FIY N20 N5  N 0 1 N N N -42.898 44.505 -18.999 5.419  -1.887 0.317  N20 FIY 18 
FIY O10 O1  O 0 1 N N N -32.888 40.428 -21.432 -4.518 -1.657 0.855  O10 FIY 19 
FIY S14 S1  S 0 1 Y N N -41.116 39.900 -19.084 2.830  1.928  -0.630 S14 FIY 20 
FIY H1  H1  H 0 1 N N N -36.667 44.280 -21.614 -0.301 -3.504 -0.322 H1  FIY 21 
FIY H2  H2  H 0 1 N N N -36.472 43.467 -20.024 0.114  -2.129 0.730  H2  FIY 22 
FIY H3  H3  H 0 1 N N N -35.193 43.310 -21.277 -1.525 -2.823 0.777  H3  FIY 23 
FIY H4  H4  H 0 1 N N N -38.052 42.236 -21.484 -0.271 -1.380 -1.602 H4  FIY 24 
FIY H5  H5  H 0 1 N N N -36.774 42.079 -22.737 -1.909 -2.074 -1.555 H5  FIY 25 
FIY H6  H6  H 0 1 N N N -33.025 41.779 -23.460 -5.813 -1.642 -1.259 H6  FIY 26 
FIY H7  H7  H 0 1 N N N -34.626 41.057 -23.833 -5.268 0.010  -1.634 H7  FIY 27 
FIY H8  H8  H 0 1 N N N -34.524 42.552 -22.843 -4.299 -1.387 -2.160 H8  FIY 28 
FIY H9  H9  H 0 1 N N N -33.637 38.313 -19.079 -4.638 2.578  0.368  H9  FIY 29 
FIY H10 H10 H 0 1 N N N -34.638 37.044 -19.861 -4.958 1.223  1.477  H10 FIY 30 
FIY H11 H11 H 0 1 N N N -33.479 38.005 -20.841 -3.904 2.562  1.990  H11 FIY 31 
FIY H12 H12 H 0 1 N N N -39.433 38.179 -19.211 0.580  3.094  -0.351 H12 FIY 32 
FIY H13 H13 H 0 1 N N N -36.855 38.209 -19.227 -1.484 2.568  0.850  H13 FIY 33 
FIY H15 H15 H 0 1 N N N -42.808 43.318 -16.609 3.203  -0.012 1.775  H15 FIY 34 
FIY H16 H16 H 0 1 N N N -41.801 41.971 -17.025 4.578  -0.714 2.438  H16 FIY 35 
FIY H17 H17 H 0 1 N N N -43.422 44.995 -18.303 5.946  -2.121 1.097  H17 FIY 36 
FIY H14 H14 H 0 1 N N N -42.858 44.856 -19.935 5.655  -2.247 -0.553 H14 FIY 37 
# 
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 
FIY C09 C08 SING N N 1  
FIY C08 O10 DOUB N N 2  
FIY C08 C07 SING N N 3  
FIY C02 C01 SING N N 4  
FIY C02 C03 SING N N 5  
FIY C07 C03 SING Y N 6  
FIY C07 C06 DOUB Y N 7  
FIY C03 C04 DOUB Y N 8  
FIY C06 C11 SING N N 9  
FIY C06 N05 SING Y N 10 
FIY C04 C12 SING N N 11 
FIY C04 N05 SING Y N 12 
FIY N16 C12 SING Y N 13 
FIY N16 C15 DOUB Y N 14 
FIY C12 C13 DOUB Y N 15 
FIY N17 C15 SING N N 16 
FIY N17 C18 DOUB N N 17 
FIY C15 S14 SING Y N 18 
FIY C13 S14 SING Y N 19 
FIY N20 C18 SING N N 20 
FIY C18 N19 SING N N 21 
FIY C01 H1  SING N N 22 
FIY C01 H2  SING N N 23 
FIY C01 H3  SING N N 24 
FIY C02 H4  SING N N 25 
FIY C02 H5  SING N N 26 
FIY C09 H6  SING N N 27 
FIY C09 H7  SING N N 28 
FIY C09 H8  SING N N 29 
FIY C11 H9  SING N N 30 
FIY C11 H10 SING N N 31 
FIY C11 H11 SING N N 32 
FIY C13 H12 SING N N 33 
FIY N05 H13 SING N N 34 
FIY N19 H15 SING N N 35 
FIY N19 H16 SING N N 36 
FIY N20 H17 SING N N 37 
FIY N20 H14 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 
FIY InChI            InChI                1.06  "InChI=1S/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)" 
FIY InChIKey         InChI                1.06  RMIIUQZUCWLAPV-UHFFFAOYSA-N                                                                                     
FIY SMILES_CANONICAL CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2"                                                                       
FIY SMILES           CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2"                                                                       
FIY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)N=C(N)N)C)C(=O)C"                                                                       
FIY SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)N=C(N)N)C)C(=O)C"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           FIY 
_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        "2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FIY "Create component"  2022-01-24 PDBE 
FIY "Modify descriptor" 2022-08-22 RCSB 
FIY "Initial release"   2022-09-28 RCSB 
# 
