data_A1L7W
# 
_chem_comp.id                                    A1L7W 
_chem_comp.name                                  "5-(3-cyanophenyl)-~{N}-[[(3~{S})-1-(iminomethyl)pyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-26 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        324.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7W 
_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        9LYF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1L7W C02 C1  C 0 1 N N N N N N -2.670 -20.794 7.006  0.891  -1.401 -0.060 C02 A1L7W 1  
A1L7W C04 C2  C 0 1 N N N N N N -1.678 -22.255 5.107  3.316  -1.492 -0.273 C04 A1L7W 2  
A1L7W C05 C3  C 0 1 N N S N N N -1.808 -21.360 3.854  4.463  -0.551 -0.646 C05 A1L7W 3  
A1L7W C06 C4  C 0 1 N N N N N N -1.351 -22.015 2.796  5.832  -1.274 -0.544 C06 A1L7W 4  
A1L7W C07 C5  C 0 1 N N N N N N 0.098  -21.308 2.417  6.814  -0.116 -0.268 C07 A1L7W 5  
A1L7W C09 C6  C 0 1 N N N N N N 0.303  -18.764 2.073  6.532  2.217  0.660  C09 A1L7W 6  
A1L7W C18 C7  C 0 1 N N N N N N -0.853 -20.072 4.072  4.625  0.572  0.408  C18 A1L7W 7  
A1L7W C19 C8  C 0 1 Y N N N N N -2.499 -20.069 8.311  -0.387 -0.673 -0.137 C19 A1L7W 8  
A1L7W C22 C9  C 0 1 Y N N N N N -2.917 -18.864 10.082 -2.486 -0.175 -0.066 C22 A1L7W 9  
A1L7W C23 C10 C 0 1 Y N N N N N -3.635 -17.933 11.092 -3.952 -0.248 0.103  C23 A1L7W 10 
A1L7W C24 C11 C 0 1 Y N N N N N -4.763 -17.220 10.708 -4.740 0.875  -0.140 C24 A1L7W 11 
A1L7W C25 C12 C 0 1 Y N N N N N -5.394 -16.381 11.620 -6.122 0.796  0.022  C25 A1L7W 12 
A1L7W C26 C13 C 0 1 N N N N N N -6.670 -15.564 11.208 -6.941 1.945  -0.226 C26 A1L7W 13 
A1L7W C28 C14 C 0 1 Y N N N N N -4.904 -16.259 12.887 -6.708 -0.406 0.428  C28 A1L7W 14 
A1L7W C29 C15 C 0 1 Y N N N N N -3.770 -16.980 13.272 -5.920 -1.515 0.667  C29 A1L7W 15 
A1L7W C30 C16 C 0 1 Y N N N N N -3.145 -17.812 12.367 -4.551 -1.446 0.503  C30 A1L7W 16 
A1L7W N03 N1  N 0 1 N N N N N N -1.503 -21.484 6.379  2.045  -0.768 -0.349 N03 A1L7W 17 
A1L7W N08 N2  N 0 1 N N N N N N -0.092 -20.026 2.776  6.034  0.994  0.298  N08 A1L7W 18 
A1L7W N17 N3  N 0 1 N N N N N N 0.946  -18.791 0.966  7.792  2.471  0.515  N17 A1L7W 19 
A1L7W N20 N4  N 0 1 Y N N N N N -1.430 -20.119 9.093  -0.545 0.587  -0.477 N20 A1L7W 20 
A1L7W N21 N5  N 0 1 Y N N N N N -1.689 -19.347 10.205 -1.796 0.887  -0.435 N21 A1L7W 21 
A1L7W N27 N6  N 0 1 N N N N N N -7.601 -14.966 10.918 -7.590 2.856  -0.423 N27 A1L7W 22 
A1L7W O01 O1  O 0 1 N N N N N N -3.723 -20.852 6.496  0.905  -2.572 0.268  O01 A1L7W 23 
A1L7W O31 O2  O 0 1 Y N N N N N -3.406 -19.308 8.927  -1.612 -1.179 0.123  O31 A1L7W 24 
A1L7W H1  H1  H 0 1 N N N N N N -2.588 -22.867 5.193  3.297  -2.334 -0.965 H1  A1L7W 25 
A1L7W H2  H2  H 0 1 N N N N N N -0.806 -22.912 4.976  3.464  -1.860 0.743  H2  A1L7W 26 
A1L7W H3  H3  H 0 1 N N N N N N -2.848 -21.020 3.742  4.314  -0.133 -1.642 H3  A1L7W 27 
A1L7W H4  H4  H 0 1 N N N N N N -2.054 -21.922 1.955  5.832  -1.985 0.282  H4  A1L7W 28 
A1L7W H5  H5  H 0 1 N N N N N N -1.207 -23.078 3.037  6.075  -1.774 -1.482 H5  A1L7W 29 
A1L7W H6  H6  H 0 1 N N N N N N 0.310  -21.391 1.341  7.574  -0.437 0.446  H6  A1L7W 30 
A1L7W H7  H7  H 0 1 N N N N N N 0.921  -21.761 2.988  7.287  0.199  -1.198 H7  A1L7W 31 
A1L7W H8  H8  H 0 1 N N N N N N 0.040  -17.811 2.509  5.873  2.969  1.068  H8  A1L7W 32 
A1L7W H9  H9  H 0 1 N N N N N N -0.177 -20.216 4.928  3.961  1.406  0.180  H9  A1L7W 33 
A1L7W H10 H10 H 0 1 N N N N N N -1.444 -19.156 4.221  4.420  0.187  1.407  H10 A1L7W 34 
A1L7W H11 H11 H 0 1 N N N N N N -5.149 -17.317 9.704  -4.283 1.802  -0.453 H11 A1L7W 35 
A1L7W H12 H12 H 0 1 N N N N N N -5.393 -15.605 13.594 -7.778 -0.468 0.554  H12 A1L7W 36 
A1L7W H13 H13 H 0 1 N N N N N N -3.384 -16.886 14.276 -6.378 -2.442 0.980  H13 A1L7W 37 
A1L7W H14 H14 H 0 1 N N N N N N -2.268 -18.369 12.663 -3.942 -2.318 0.687  H14 A1L7W 38 
A1L7W H15 H15 H 0 1 N N N N N N -0.602 -21.431 6.810  2.034  0.167  -0.607 H15 A1L7W 39 
A1L7W H16 H16 H 0 1 N N N N N N 1.137  -17.872 0.621  8.144  3.338  0.772  H16 A1L7W 40 
# 
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 
A1L7W N17 C09 DOUB N N 1  
A1L7W C09 N08 SING N N 2  
A1L7W C07 N08 SING N N 3  
A1L7W C07 C06 SING N N 4  
A1L7W N08 C18 SING N N 5  
A1L7W C06 C05 SING N N 6  
A1L7W C05 C18 SING N N 7  
A1L7W C05 C04 SING N N 8  
A1L7W C04 N03 SING N N 9  
A1L7W N03 C02 SING N N 10 
A1L7W O01 C02 DOUB N N 11 
A1L7W C02 C19 SING N N 12 
A1L7W C19 O31 SING Y N 13 
A1L7W C19 N20 DOUB Y N 14 
A1L7W O31 C22 SING Y N 15 
A1L7W N20 N21 SING Y N 16 
A1L7W C22 N21 DOUB Y N 17 
A1L7W C22 C23 SING N N 18 
A1L7W C24 C23 DOUB Y N 19 
A1L7W C24 C25 SING Y N 20 
A1L7W N27 C26 TRIP N N 21 
A1L7W C23 C30 SING Y N 22 
A1L7W C26 C25 SING N N 23 
A1L7W C25 C28 DOUB Y N 24 
A1L7W C30 C29 DOUB Y N 25 
A1L7W C28 C29 SING Y N 26 
A1L7W C04 H1  SING N N 27 
A1L7W C04 H2  SING N N 28 
A1L7W C05 H3  SING N N 29 
A1L7W C06 H4  SING N N 30 
A1L7W C06 H5  SING N N 31 
A1L7W C07 H6  SING N N 32 
A1L7W C07 H7  SING N N 33 
A1L7W C09 H8  SING N N 34 
A1L7W C18 H9  SING N N 35 
A1L7W C18 H10 SING N N 36 
A1L7W C24 H11 SING N N 37 
A1L7W C28 H12 SING N N 38 
A1L7W C29 H13 SING N N 39 
A1L7W C30 H14 SING N N 40 
A1L7W N03 H15 SING N N 41 
A1L7W N17 H16 SING N N 42 
# 
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 
A1L7W InChI            InChI                1.06  "InChI=1S/C16H16N6O2/c17-7-11-2-1-3-13(6-11)15-20-21-16(24-15)14(23)19-8-12-4-5-22(9-12)10-18/h1-3,6,10,12,18H,4-5,8-9H2,(H,19,23)/b18-10-/t12-/m0/s1" 
A1L7W InChIKey         InChI                1.06  WRBUPGZBRUFZCK-XACIZNRCSA-N                                                                                                                            
A1L7W SMILES_CANONICAL CACTVS               3.385 "N=CN1CC[C@@H](CNC(=O)c2oc(nn2)c3cccc(c3)C#N)C1"                                                                                                       
A1L7W SMILES           CACTVS               3.385 "N=CN1CC[CH](CNC(=O)c2oc(nn2)c3cccc(c3)C#N)C1"                                                                                                         
A1L7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\N1CC[C@H](C1)CNC(=O)c2nnc(o2)c3cccc(c3)C#N"                                                                                                   
A1L7W SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2nnc(o2)C(=O)NCC3CCN(C3)C=N)C#N"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L7W 
_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        "5-(3-cyanophenyl)-~{N}-[[(3~{S})-1-(iminomethyl)pyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7W "Create component" 2025-02-26 PDBJ 
A1L7W "Modify PCM"       2025-02-26 PDBJ 
A1L7W "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L7W 
_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               C09 
_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      ? 
# 
