data_OZU
# 
_chem_comp.id                                    OZU 
_chem_comp.name                                  "~{N}-pyridin-3-ylpropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-28 
_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                        150.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OZU 
_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        8AOA 
_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 
OZU C1  C1  C 0 1 N N N N N N 5.562 6.651  42.419 -4.059 0.401  -0.281 C1  OZU 1  
OZU C2  C2  C 0 1 N N N N N N 5.343 8.041  41.848 -3.056 -0.672 0.147  C2  OZU 2  
OZU C3  C3  C 0 1 N N N N N N 6.567 8.924  41.942 -1.657 -0.120 0.049  C3  OZU 3  
OZU C6  C4  C 0 1 Y N N N N N 7.313 11.123 41.073 0.700  -0.415 0.194  C6  OZU 4  
OZU C7  C5  C 0 1 Y N N N N N 7.300 11.852 42.251 0.991  0.933  0.385  C7  OZU 5  
OZU C8  C6  C 0 1 Y N N N N N 7.957 13.053 42.294 2.296  1.358  0.197  C8  OZU 6  
OZU C11 C7  C 0 1 Y N N N N N 7.992 11.643 39.979 1.722  -1.279 -0.176 C11 OZU 7  
OZU O4  O1  O 0 1 N N N N N N 7.415 8.753  42.818 -1.480 1.020  -0.327 O4  OZU 8  
OZU N5  N1  N 0 1 N N N N N N 6.647 9.882  40.989 -0.603 -0.892 0.378  N5  OZU 9  
OZU C9  C8  C 0 1 Y N N N N N 8.609 13.501 41.166 3.259  0.437  -0.171 C9  OZU 10 
OZU N10 N2  N 0 1 Y N N N N N 8.634 12.816 40.020 2.951  -0.834 -0.344 N10 OZU 11 
OZU H13 H1  H 0 1 N N N N N N 4.637 6.063  42.320 -5.070 0.002  -0.210 H13 OZU 12 
OZU H1  H2  H 0 1 N N N N N N 6.374 6.153  41.869 -3.964 1.269  0.372  H1  OZU 13 
OZU H2  H3  H 0 1 N N N N N N 5.834 6.730  43.482 -3.856 0.698  -1.311 H2  OZU 14 
OZU H20 H4  H 0 1 N N N N N N 4.522 8.521  42.402 -3.258 -0.968 1.176  H20 OZU 15 
OZU H14 H5  H 0 1 N N N N N N 5.063 7.944  40.789 -3.151 -1.539 -0.506 H14 OZU 16 
OZU H16 H6  H 0 1 N N N N N N 6.780 11.479 43.121 0.219  1.631  0.672  H16 OZU 17 
OZU H17 H7  H 0 1 N N N N N N 7.964 13.641 43.200 2.559  2.396  0.336  H17 OZU 18 
OZU H19 H8  H 0 1 N N N N N N 8.002 11.078 39.059 1.507  -2.327 -0.326 H19 OZU 19 
OZU H15 H9  H 0 1 N N N N N N 6.180 9.688  40.126 -0.747 -1.780 0.743  H15 OZU 20 
OZU H18 H10 H 0 1 N N N N N N 9.123 14.450 41.211 4.278  0.762  -0.319 H18 OZU 21 
# 
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 
OZU C11 N10 DOUB Y N 1  
OZU C11 C6  SING Y N 2  
OZU N10 C9  SING Y N 3  
OZU N5  C6  SING N N 4  
OZU N5  C3  SING N N 5  
OZU C6  C7  DOUB Y N 6  
OZU C9  C8  DOUB Y N 7  
OZU C2  C3  SING N N 8  
OZU C2  C1  SING N N 9  
OZU C3  O4  DOUB N N 10 
OZU C7  C8  SING Y N 11 
OZU C1  H13 SING N N 12 
OZU C1  H1  SING N N 13 
OZU C1  H2  SING N N 14 
OZU C2  H20 SING N N 15 
OZU C2  H14 SING N N 16 
OZU C7  H16 SING N N 17 
OZU C8  H17 SING N N 18 
OZU C11 H19 SING N N 19 
OZU N5  H15 SING N N 20 
OZU C9  H18 SING N N 21 
# 
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 
OZU InChI            InChI                1.06    "InChI=1S/C8H10N2O/c1-2-8(11)10-7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11)" 
OZU InChIKey         InChI                1.06    QQASUXQGFWJISL-UHFFFAOYSA-N                                            
OZU SMILES_CANONICAL CACTVS               3.385   "CCC(=O)Nc1cccnc1"                                                     
OZU SMILES           CACTVS               3.385   "CCC(=O)Nc1cccnc1"                                                     
OZU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cccnc1"                                                     
OZU SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cccnc1"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           OZU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-pyridin-3-ylpropanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OZU "Create component" 2022-09-28 PDBE 
OZU "Initial release"  2022-10-05 RCSB 
OZU "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OZU 
_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      ? 
# 
