data_IFQ
# 
_chem_comp.id                                    IFQ 
_chem_comp.name                                  "(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-28 
_chem_comp.pdbx_modified_date                    2022-12-16 
_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                        368.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFQ 
_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        7Y06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
IFQ C2  C1  C 0 1 N N N 9.805  -25.020 -6.319  -4.375 -2.218 -0.890 C2  IFQ 1  
IFQ C4  C2  C 0 1 N N N 10.982 -24.999 -8.420  -5.352 -0.549 0.459  C4  IFQ 2  
IFQ C6  C3  C 0 1 Y N N 10.478 -21.646 -9.825  -2.629 1.771  1.196  C6  IFQ 3  
IFQ N1  N1  N 0 1 N N N 9.432  -23.738 -6.518  -3.191 -1.658 -0.865 N1  IFQ 4  
IFQ N3  N2  N 0 1 N N N 10.594 -25.674 -7.264  -5.460 -1.696 -0.251 N3  IFQ 5  
IFQ CAR C4  C 0 1 Y N N 6.988  -21.229 -11.321 3.919  -2.437 -0.093 CAR IFQ 6  
IFQ CAS C5  C 0 1 Y N N 7.294  -22.589 -11.199 4.883  -3.403 -0.312 CAS IFQ 7  
IFQ CAT C6  C 0 1 Y N N 8.320  -23.151 -11.966 6.170  -3.214 0.155  CAT IFQ 8  
IFQ CAU C7  C 0 1 Y N N 9.046  -22.355 -12.860 6.493  -2.059 0.841  CAU IFQ 9  
IFQ CAV C8  C 0 1 Y N N 8.743  -20.993 -12.985 5.529  -1.092 1.060  CAV IFQ 10 
IFQ CAQ C9  C 0 1 Y N N 7.712  -20.426 -12.216 4.244  -1.279 0.588  CAQ IFQ 11 
IFQ CAP C10 C 0 1 N N N 7.362  -18.924 -12.326 3.192  -0.226 0.827  CAP IFQ 12 
IFQ CB  C11 C 0 1 N N N 8.604  -17.998 -12.229 3.198  0.773  -0.331 CB  IFQ 13 
IFQ CA  C12 C 0 1 N N S 9.244  -17.850 -10.810 2.131  1.842  -0.089 CA  IFQ 14 
IFQ C   C13 C 0 1 N N N 8.527  -16.785 -9.940  2.218  2.893  -1.165 C   IFQ 15 
IFQ OXT O1  O 0 1 N N N 7.280  -16.842 -9.841  1.270  3.102  -1.883 OXT IFQ 16 
IFQ O   O2  O 0 1 N N N 9.262  -15.919 -9.424  3.351  3.595  -1.327 O   IFQ 17 
IFQ N   N3  N 0 1 N N N 9.550  -19.174 -10.185 0.804  1.222  -0.117 N   IFQ 18 
IFQ CAL C14 C 0 1 N N N 9.192  -19.738 -9.006  -0.223 1.797  0.540  CAL IFQ 19 
IFQ OAW O3  O 0 1 N N N 8.366  -19.281 -8.213  -0.047 2.829  1.157  OAW IFQ 20 
IFQ C7  C15 C 0 1 Y N N 9.676  -21.048 -8.841  -1.567 1.170  0.511  C7  IFQ 21 
IFQ N8  N4  N 0 1 Y N N 9.355  -21.780 -7.755  -1.755 0.049  -0.172 N8  IFQ 22 
IFQ C8A C16 C 0 1 Y N N 9.778  -23.056 -7.619  -2.961 -0.514 -0.192 C8A IFQ 23 
IFQ N2  N5  N 0 1 N N N 9.442  -25.669 -5.221  -4.531 -3.381 -1.598 N2  IFQ 24 
IFQ O4  O4  O 0 1 N N N 11.673 -25.593 -9.245  -6.311 -0.071 1.036  O4  IFQ 25 
IFQ C4A C17 C 0 1 Y N N 10.571 -23.671 -8.602  -4.028 0.099  0.508  C4A IFQ 26 
IFQ N5  N6  N 0 1 Y N N 10.921 -22.970 -9.695  -3.829 1.225  1.179  N5  IFQ 27 
IFQ H1  H1  H 0 1 N N N 10.759 -21.076 -10.698 -2.465 2.688  1.742  H1  IFQ 28 
IFQ H2  H2  H 0 1 N N N 10.880 -26.620 -7.114  -6.316 -2.150 -0.305 H2  IFQ 29 
IFQ H3  H3  H 0 1 N N N 6.196  -20.798 -10.727 2.913  -2.586 -0.458 H3  IFQ 30 
IFQ H4  H4  H 0 1 N N N 6.736  -23.207 -10.511 4.631  -4.306 -0.849 H4  IFQ 31 
IFQ H5  H5  H 0 1 N N N 8.553  -24.201 -11.868 6.924  -3.969 -0.016 H5  IFQ 32 
IFQ H6  H6  H 0 1 N N N 9.838  -22.790 -13.452 7.499  -1.911 1.207  H6  IFQ 33 
IFQ H7  H7  H 0 1 N N N 9.303  -20.377 -13.674 5.782  -0.190 1.597  H7  IFQ 34 
IFQ H8  H8  H 0 1 N N N 6.669  -18.666 -11.512 2.213  -0.699 0.895  H8  IFQ 35 
IFQ H9  H9  H 0 1 N N N 6.871  -18.750 -13.295 3.408  0.297  1.759  H9  IFQ 36 
IFQ H10 H10 H 0 1 N N N 9.374  -18.398 -12.905 4.178  1.246  -0.398 H10 IFQ 37 
IFQ H11 H11 H 0 1 N N N 8.303  -16.996 -12.568 2.983  0.250  -1.263 H11 IFQ 38 
IFQ H12 H12 H 0 1 N N N 10.230 -17.407 -11.012 2.295  2.304  0.885  H12 IFQ 39 
IFQ H13 H13 H 0 1 N N N 8.730  -15.300 -8.938  3.359  4.258  -2.031 H13 IFQ 40 
IFQ H14 H14 H 0 1 N N N 10.134 -19.758 -10.748 0.664  0.399  -0.610 H14 IFQ 41 
IFQ H15 H15 H 0 1 N N N 8.886  -25.209 -4.529  -3.775 -3.770 -2.065 H15 IFQ 42 
IFQ H16 H16 H 0 1 N N N 9.725  -26.619 -5.085  -5.398 -3.816 -1.632 H16 IFQ 43 
# 
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 
IFQ CAV CAU DOUB Y N 1  
IFQ CAV CAQ SING Y N 2  
IFQ CAU CAT SING Y N 3  
IFQ CAP CB  SING N N 4  
IFQ CAP CAQ SING N N 5  
IFQ CB  CA  SING N N 6  
IFQ CAQ CAR DOUB Y N 7  
IFQ CAT CAS DOUB Y N 8  
IFQ CAR CAS SING Y N 9  
IFQ CA  N   SING N N 10 
IFQ CA  C   SING N N 11 
IFQ N   CAL SING N N 12 
IFQ C   OXT DOUB N N 13 
IFQ C   O   SING N N 14 
IFQ C6  N5  DOUB Y N 15 
IFQ C6  C7  SING Y N 16 
IFQ N5  C4A SING Y N 17 
IFQ O4  C4  DOUB N N 18 
IFQ CAL C7  SING N N 19 
IFQ CAL OAW DOUB N N 20 
IFQ C7  N8  DOUB Y N 21 
IFQ C4A C4  SING N N 22 
IFQ C4A C8A DOUB Y N 23 
IFQ C4  N3  SING N N 24 
IFQ N8  C8A SING Y N 25 
IFQ C8A N1  SING N N 26 
IFQ N3  C2  SING N N 27 
IFQ N1  C2  DOUB N N 28 
IFQ C2  N2  SING N N 29 
IFQ C6  H1  SING N N 30 
IFQ N3  H2  SING N N 31 
IFQ CAR H3  SING N N 32 
IFQ CAS H4  SING N N 33 
IFQ CAT H5  SING N N 34 
IFQ CAU H6  SING N N 35 
IFQ CAV H7  SING N N 36 
IFQ CAP H8  SING N N 37 
IFQ CAP H9  SING N N 38 
IFQ CB  H10 SING N N 39 
IFQ CB  H11 SING N N 40 
IFQ CA  H12 SING N N 41 
IFQ O   H13 SING N N 42 
IFQ N   H14 SING N N 43 
IFQ N2  H15 SING N N 44 
IFQ N2  H16 SING N N 45 
# 
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 
IFQ InChI            InChI                1.06  "InChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1" 
IFQ InChIKey         InChI                1.06  CHPGDIWMRACXGP-JTQLQIEISA-N                                                                                                                                              
IFQ SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](CCc3ccccc3)C(O)=O"                                                                                                                   
IFQ SMILES           CACTVS               3.385 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CCc3ccccc3)C(O)=O"                                                                                                                     
IFQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N"                                                                                                                 
IFQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           IFQ 
_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~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IFQ "Create component" 2022-06-28 PDBJ 
IFQ "Initial release"  2022-12-21 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      IFQ 
_pdbx_chem_comp_synonyms.name         "(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
