data_FHH
# 
_chem_comp.id                                    FHH 
_chem_comp.name                                  "methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        278.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FHH 
_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        6GZY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
FHH C   C1  C 0 1 N N N N N N 144.101 116.975 40.747 -0.548 1.141  -0.085 C   FHH 1  
FHH O   O1  O 0 1 N N N N N N 144.676 118.048 40.570 -0.514 2.356  -0.146 O   FHH 2  
FHH C1  C2  C 0 1 N N N N N N 143.169 117.035 38.459 1.888  1.131  -0.023 C1  FHH 3  
FHH C10 C3  C 0 1 N N N N N N 144.650 114.930 44.455 -4.256 -0.890 0.074  C10 FHH 4  
FHH C11 C4  C 0 1 N N N N N N 146.724 115.947 45.025 -5.658 0.999  0.233  C11 FHH 5  
FHH C12 C5  C 0 1 N N N N N N 143.265 115.272 42.511 -1.903 -0.973 -0.074 C12 FHH 6  
FHH C13 C6  C 0 1 N N N N N N 146.321 114.959 46.125 -6.562 -0.176 -0.194 C13 FHH 7  
FHH C14 C7  C 0 1 N N N N N N 144.981 114.293 45.767 -5.683 -1.398 0.145  C14 FHH 8  
FHH C2  C8  C 0 1 N N N N N N 142.268 118.292 38.409 3.022  0.105  -0.022 C2  FHH 9  
FHH C3  C9  C 0 1 N N N N N N 141.482 118.570 39.682 4.367  0.831  0.032  C3  FHH 10 
FHH C4  C10 C 0 1 N N N N N N 141.922 119.801 40.427 5.485  -0.180 0.033  C4  FHH 11 
FHH C6  C11 C 0 1 N N N N N N 143.819 120.601 41.631 7.786  -0.798 0.076  C6  FHH 12 
FHH C7  C12 C 0 1 N N N N N N 144.258 116.243 42.066 -1.842 0.444  -0.030 C7  FHH 13 
FHH C8  C13 C 0 1 N N N N N N 145.380 116.494 42.817 -3.031 1.159  0.074  C8  FHH 14 
FHH C9  C14 C 0 1 N N N N N N 145.596 115.832 44.045 -4.244 0.467  0.124  C9  FHH 15 
FHH N11 N1  N 0 1 N N N N N N 143.527 114.655 43.727 -3.095 -1.591 -0.021 N11 FHH 16 
FHH NA  N2  N 0 1 N N N N N N 143.355 116.425 39.786 0.600  0.435  -0.075 NA  FHH 17 
FHH O13 O2  O 0 1 N N N N N N 142.233 114.988 41.887 -0.877 -1.627 -0.159 O13 FHH 18 
FHH O2  O3  O 0 1 N N N N N N 141.127 120.521 41.056 5.232  -1.360 -0.005 O2  FHH 19 
FHH O4  O4  O 0 1 N N N N N N 143.250 120.111 40.392 6.762  0.232  0.077  O4  FHH 20 
FHH H1  H1  H 0 1 N N N N N N 142.724 116.276 37.799 1.940  1.731  0.885  H1  FHH 21 
FHH H2  H2  H 0 1 N N N N N N 144.161 117.317 38.076 1.985  1.780  -0.894 H2  FHH 22 
FHH H3  H3  H 0 1 N N N N N N 147.680 115.658 44.564 -5.796 1.847  -0.438 H3  FHH 23 
FHH H4  H4  H 0 1 N N N N N N 146.802 116.970 45.421 -5.877 1.291  1.260  H4  FHH 24 
FHH H5  H5  H 0 1 N N N N N N 147.098 114.186 46.223 -7.485 -0.188 0.386  H5  FHH 25 
FHH H6  H6  H 0 1 N N N N N N 144.212 114.513 46.522 -5.839 -2.191 -0.586 H6  FHH 26 
FHH H7  H7  H 0 1 N N N N N N 142.908 119.163 38.206 2.924  -0.544 0.849  H7  FHH 27 
FHH H8  H8  H 0 1 N N N N N N 141.550 118.165 37.585 2.970  -0.496 -0.930 H8  FHH 28 
FHH H9  H9  H 0 1 N N N N N N 140.422 118.691 39.413 4.465  1.480  -0.838 H9  FHH 29 
FHH H10 H10 H 0 1 N N N N N N 141.594 117.704 40.351 4.420  1.432  0.940  H10 FHH 30 
FHH H11 H11 H 0 1 N N N N N N 144.888 120.817 41.484 7.701  -1.393 -0.833 H11 FHH 31 
FHH H12 H12 H 0 1 N N N N N N 143.298 121.521 41.935 8.771  -0.331 0.113  H12 FHH 32 
FHH H13 H13 H 0 1 N N N N N N 143.703 119.838 42.415 7.656  -1.441 0.945  H13 FHH 33 
FHH H15 H15 H 0 1 N N N N N N 146.108 117.209 42.463 -3.016 2.239  0.115  H15 FHH 34 
FHH H16 H16 H 0 1 N N N N N N 142.900 115.555 39.977 0.573  -0.534 -0.102 H16 FHH 35 
FHH H17 H17 H 0 1 N N N N N N 146.217 115.498 47.079 -6.777 -0.134 -1.262 H17 FHH 36 
FHH H18 H18 H 0 1 N N N N N N 145.092 113.203 45.664 -5.906 -1.759 1.149  H18 FHH 37 
FHH H14 H14 H 0 1 N N N N N N 142.872 113.987 44.082 -3.128 -2.560 -0.051 H14 FHH 38 
# 
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 
FHH C2  C1  SING N N 1  
FHH C2  C3  SING N N 2  
FHH C1  NA  SING N N 3  
FHH C3  C4  SING N N 4  
FHH NA  C   SING N N 5  
FHH O4  C4  SING N N 6  
FHH O4  C6  SING N N 7  
FHH C4  O2  DOUB N N 8  
FHH O   C   DOUB N N 9  
FHH C   C7  SING N N 10 
FHH O13 C12 DOUB N N 11 
FHH C7  C12 SING N N 12 
FHH C7  C8  DOUB N N 13 
FHH C12 N11 SING N N 14 
FHH C8  C9  SING N N 15 
FHH N11 C10 SING N N 16 
FHH C9  C10 DOUB N N 17 
FHH C9  C11 SING N N 18 
FHH C10 C14 SING N N 19 
FHH C11 C13 SING N N 20 
FHH C14 C13 SING N N 21 
FHH C1  H1  SING N N 22 
FHH C1  H2  SING N N 23 
FHH C11 H3  SING N N 24 
FHH C11 H4  SING N N 25 
FHH C13 H5  SING N N 26 
FHH C14 H6  SING N N 27 
FHH C2  H7  SING N N 28 
FHH C2  H8  SING N N 29 
FHH C3  H9  SING N N 30 
FHH C3  H10 SING N N 31 
FHH C6  H11 SING N N 32 
FHH C6  H12 SING N N 33 
FHH C6  H13 SING N N 34 
FHH C8  H15 SING N N 35 
FHH NA  H16 SING N N 36 
FHH C13 H17 SING N N 37 
FHH C14 H18 SING N N 38 
FHH N11 H14 SING N N 39 
# 
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 
FHH InChI            InChI                1.03  "InChI=1S/C14H18N2O4/c1-20-12(17)6-3-7-15-13(18)10-8-9-4-2-5-11(9)16-14(10)19/h8H,2-7H2,1H3,(H,15,18)(H,16,19)" 
FHH InChIKey         InChI                1.03  LFOKUSURFOQCKJ-UHFFFAOYSA-N                                                                                     
FHH SMILES_CANONICAL CACTVS               3.385 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O"                                                                           
FHH SMILES           CACTVS               3.385 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O"                                                                           
FHH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O"                                                                           
FHH SMILES           "OpenEye OEToolkits" 2.0.6 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           FHH 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FHH "Create component"   2018-07-06 EBI  
FHH "Other modification" 2018-07-11 EBI  
FHH "Initial release"    2019-01-30 RCSB 
FHH "Other modification" 2019-09-04 EBI  
FHH "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            FHH 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
