data_N4F
# 
_chem_comp.id                                    N4F 
_chem_comp.name                                  "1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-11 
_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                        196.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N4F 
_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        8AO9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
N4F C1  C1  C 0 1 N N N N N N 5.269  6.564 42.779 4.244  1.291  0.670  C1  N4F 1  
N4F C2  C2  C 0 1 N N N N N N 6.596  7.162 43.229 2.806  1.294  0.148  C2  N4F 2  
N4F C3  C3  C 0 1 N N N N N N 7.382  6.274 44.179 2.342  -0.125 -0.052 C3  N4F 3  
N4F C6  C4  C 0 1 N N N N N N 9.502  5.682 45.236 0.619  -1.745 -0.711 C6  N4F 4  
N4F C7  C5  C 0 1 N N N N N N 10.863 5.465 44.593 -0.537 -2.022 0.253  C7  N4F 5  
N4F C8  C6  C 0 1 Y N N N N N 11.455 6.764 44.175 -1.515 -0.857 0.207  C8  N4F 6  
N4F C10 C7  C 0 1 Y N N N N N 13.008 8.183 43.532 -3.494 0.134  0.538  C10 N4F 7  
N4F C12 C8  C 0 1 Y N N N N N 10.700 7.882 44.078 -1.184 0.358  -0.268 C12 N4F 8  
N4F C13 C9  C 0 1 N N N N N N 9.228  7.936 44.371 0.172  0.734  -0.821 C13 N4F 9  
N4F O4  O1  O 0 1 N N N N N N 6.839  5.306 44.712 3.088  -1.048 0.197  O4  N4F 10 
N4F N5  N1  N 0 1 N N N N N N 8.682  6.574 44.415 1.097  -0.369 -0.510 N5  N4F 11 
N4F N9  N2  N 0 1 Y N N N N N 12.794 6.937 43.859 -2.771 -0.926 0.625  N9  N4F 12 
N4F S11 S1  S 0 1 Y N N N N N 11.642 9.231 43.579 -2.584 1.414  -0.136 S11 N4F 13 
N4F H14 H1  H 0 1 N N N N N N 4.763  7.264 42.097 4.285  0.758  1.620  H14 N4F 14 
N4F H15 H2  H 0 1 N N N N N N 5.453  5.613 42.258 4.892  0.796  -0.053 H15 N4F 15 
N4F H1  H3  H 0 1 N N N N N N 4.632  6.383 43.657 4.580  2.318  0.815  H1  N4F 16 
N4F H16 H4  H 0 1 N N N N N N 7.213  7.346 42.337 2.158  1.790  0.871  H16 N4F 17 
N4F H24 H5  H 0 1 N N N N N N 6.391  8.116 43.737 2.765  1.827  -0.802 H24 N4F 18 
N4F H18 H6  H 0 1 N N N N N N 9.639  6.131 46.231 1.431  -2.446 -0.518 H18 N4F 19 
N4F H17 H7  H 0 1 N N N N N N 8.991  4.713 45.338 0.272  -1.863 -1.738 H17 N4F 20 
N4F H20 H8  H 0 1 N N N N N N 10.747 4.819 43.710 -1.047 -2.938 -0.043 H20 N4F 21 
N4F H19 H9  H 0 1 N N N N N N 11.532 4.979 45.318 -0.148 -2.132 1.266  H19 N4F 22 
N4F H21 H10 H 0 1 N N N N N N 13.988 8.537 43.248 -4.527 0.205  0.846  H21 N4F 23 
N4F H23 H11 H 0 1 N N N N N N 9.066  8.426 45.342 0.107  0.868  -1.900 H23 N4F 24 
N4F H22 H12 H 0 1 N N N N N N 8.719  8.509 43.582 0.521  1.654  -0.352 H22 N4F 25 
# 
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 
N4F C1  C2  SING N N 1  
N4F C2  C3  SING N N 2  
N4F C10 S11 SING Y N 3  
N4F C10 N9  DOUB Y N 4  
N4F S11 C12 SING Y N 5  
N4F N9  C8  SING Y N 6  
N4F C12 C8  DOUB Y N 7  
N4F C12 C13 SING N N 8  
N4F C8  C7  SING N N 9  
N4F C3  N5  SING N N 10 
N4F C3  O4  DOUB N N 11 
N4F C13 N5  SING N N 12 
N4F N5  C6  SING N N 13 
N4F C7  C6  SING N N 14 
N4F C1  H14 SING N N 15 
N4F C1  H15 SING N N 16 
N4F C1  H1  SING N N 17 
N4F C2  H16 SING N N 18 
N4F C2  H24 SING N N 19 
N4F C6  H18 SING N N 20 
N4F C6  H17 SING N N 21 
N4F C7  H20 SING N N 22 
N4F C7  H19 SING N N 23 
N4F C10 H21 SING N N 24 
N4F C13 H23 SING N N 25 
N4F C13 H22 SING N N 26 
# 
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 
N4F InChI            InChI                1.06  "InChI=1S/C9H12N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h6H,2-5H2,1H3" 
N4F InChIKey         InChI                1.06  AIGPRWNLVUWLJG-UHFFFAOYSA-N                                            
N4F SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCc2ncsc2C1"                                                 
N4F SMILES           CACTVS               3.385 "CCC(=O)N1CCc2ncsc2C1"                                                 
N4F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCc2c(scn2)C1"                                               
N4F SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCc2c(scn2)C1"                                               
# 
_pdbx_chem_comp_identifier.comp_id           N4F 
_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        "1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N4F "Create component"  2022-08-11 PDBE 
N4F "Initial release"   2022-09-28 RCSB 
N4F "Modify descriptor" 2023-09-23 RCSB 
N4F "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            N4F 
_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               C1 
_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      ? 
# 
