data_A1AK9
# 
_chem_comp.id                                    A1AK9 
_chem_comp.name                                  "5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-08 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        245.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK9 
_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        9BBE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AK9 C4  C1  C 0 1 Y N N N N N 49.287 2.315  -21.974 3.360  1.490  0.084  C4  A1AK9 1  
A1AK9 C5  C2  C 0 1 Y N N N N N 49.460 2.703  -23.291 1.997  1.288  0.076  C5  A1AK9 2  
A1AK9 C6  C3  C 0 1 Y N N N N N 50.298 1.984  -24.143 1.486  -0.010 0.005  C6  A1AK9 3  
A1AK9 C7  C4  C 0 1 Y N N N N N 50.961 0.865  -23.641 2.360  -1.099 -0.059 C7  A1AK9 4  
A1AK9 C8  C5  C 0 1 Y N N N N N 50.793 0.473  -22.325 3.721  -0.888 -0.050 C8  A1AK9 5  
A1AK9 N12 N1  N 0 1 Y N N N N N 50.959 2.116  -27.680 -1.805 -1.238 -0.055 N12 A1AK9 6  
A1AK9 C15 C6  C 0 1 N N N N N N 51.406 4.748  -29.281 -4.254 0.276  -1.222 C15 A1AK9 7  
A1AK9 C1  C7  C 0 1 N N N N N N 50.286 -0.162 -19.539 6.400  -0.552 -0.043 C1  A1AK9 8  
A1AK9 O2  O1  O 0 1 N N N N N N 49.694 0.976  -20.165 5.568  0.608  0.023  O2  A1AK9 9  
A1AK9 C3  C8  C 0 1 Y N N N N N 49.954 1.200  -21.490 4.226  0.404  0.021  C3  A1AK9 10 
A1AK9 C9  C9  C 0 1 Y N N N N N 50.464 2.388  -25.543 0.026  -0.232 -0.004 C9  A1AK9 11 
A1AK9 N10 N2  N 0 1 Y N N N N N 50.087 3.494  -26.110 -0.914 0.697  0.051  N10 A1AK9 12 
A1AK9 C11 C10 C 0 1 Y N N N N N 50.409 3.283  -27.425 -2.078 0.031  0.017  C11 A1AK9 13 
A1AK9 O13 O2  O 0 1 Y N N N N N 51.001 1.500  -26.400 -0.605 -1.414 -0.068 O13 A1AK9 14 
A1AK9 C14 C11 C 0 1 N N S N N N 50.159 4.294  -28.486 -3.455 0.644  0.055  C14 A1AK9 15 
A1AK9 C16 C12 C 0 1 N N N N N N 51.375 4.064  -30.631 -5.715 0.374  -0.716 C16 A1AK9 16 
A1AK9 N17 N3  N 0 1 N N N N N N 50.102 3.286  -30.620 -5.670 -0.141 0.669  N17 A1AK9 17 
A1AK9 C18 C13 C 0 1 N N N N N N 49.201 3.866  -29.574 -4.299 0.021  1.186  C18 A1AK9 18 
A1AK9 H1  H1  H 0 1 N N N N N N 48.634 2.879  -21.325 3.756  2.493  0.135  H1  A1AK9 19 
A1AK9 H2  H2  H 0 1 N N N N N N 48.940 3.573  -23.664 1.325  2.131  0.126  H2  A1AK9 20 
A1AK9 H3  H3  H 0 1 N N N N N N 51.614 0.297  -24.287 1.968  -2.104 -0.114 H3  A1AK9 21 
A1AK9 H4  H4  H 0 1 N N N N N N 51.313 -0.396 -21.948 4.397  -1.729 -0.100 H4  A1AK9 22 
A1AK9 H5  H5  H 0 1 N N N N N N 52.319 4.462  -28.738 -4.069 0.995  -2.020 H5  A1AK9 23 
A1AK9 H6  H6  H 0 1 N N N N N N 51.386 5.840  -29.415 -4.022 -0.737 -1.550 H6  A1AK9 24 
A1AK9 H7  H7  H 0 1 N N N N N N 49.981 -0.200 -18.483 6.188  -1.098 -0.963 H7  A1AK9 25 
A1AK9 H8  H8  H 0 1 N N N N N N 49.952 -1.077 -20.050 7.447  -0.249 -0.034 H8  A1AK9 26 
A1AK9 H9  H9  H 0 1 N N N N N N 51.382 -0.086 -19.602 6.200  -1.193 0.815  H9  A1AK9 27 
A1AK9 H10 H10 H 0 1 N N N N N N 49.737 5.189  -28.006 -3.390 1.726  0.170  H10 A1AK9 28 
A1AK9 H11 H11 H 0 1 N N N N N N 52.240 3.395  -30.749 -6.050 1.411  -0.724 H11 A1AK9 29 
A1AK9 H12 H12 H 0 1 N N N N N N 51.372 4.805  -31.444 -6.372 -0.243 -1.329 H12 A1AK9 30 
A1AK9 H13 H13 H 0 1 N N N N N N 49.662 3.346  -31.516 -6.337 0.338  1.256  H13 A1AK9 31 
A1AK9 H15 H15 H 0 1 N N N N N N 48.643 4.728  -29.969 -3.889 -0.951 1.462  H15 A1AK9 32 
A1AK9 H16 H16 H 0 1 N N N N N N 48.493 3.111  -29.201 -4.305 0.682  2.052  H16 A1AK9 33 
# 
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 
A1AK9 C16 N17 SING N N 1  
A1AK9 C16 C15 SING N N 2  
A1AK9 N17 C18 SING N N 3  
A1AK9 C18 C14 SING N N 4  
A1AK9 C15 C14 SING N N 5  
A1AK9 C14 C11 SING N N 6  
A1AK9 N12 C11 DOUB Y N 7  
A1AK9 N12 O13 SING Y N 8  
A1AK9 C11 N10 SING Y N 9  
A1AK9 O13 C9  SING Y N 10 
A1AK9 N10 C9  DOUB Y N 11 
A1AK9 C9  C6  SING N N 12 
A1AK9 C6  C7  DOUB Y N 13 
A1AK9 C6  C5  SING Y N 14 
A1AK9 C7  C8  SING Y N 15 
A1AK9 C5  C4  DOUB Y N 16 
A1AK9 C8  C3  DOUB Y N 17 
A1AK9 C4  C3  SING Y N 18 
A1AK9 C3  O2  SING N N 19 
A1AK9 O2  C1  SING N N 20 
A1AK9 C4  H1  SING N N 21 
A1AK9 C5  H2  SING N N 22 
A1AK9 C7  H3  SING N N 23 
A1AK9 C8  H4  SING N N 24 
A1AK9 C15 H5  SING N N 25 
A1AK9 C15 H6  SING N N 26 
A1AK9 C1  H7  SING N N 27 
A1AK9 C1  H8  SING N N 28 
A1AK9 C1  H9  SING N N 29 
A1AK9 C14 H10 SING N N 30 
A1AK9 C16 H11 SING N N 31 
A1AK9 C16 H12 SING N N 32 
A1AK9 N17 H13 SING N N 33 
A1AK9 C18 H15 SING N N 34 
A1AK9 C18 H16 SING N N 35 
# 
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 
A1AK9 SMILES           ACDLabs              12.01 "COc1ccc(cc1)c1nc(no1)C1CNCC1"                                                                                
A1AK9 InChI            InChI                1.06  "InChI=1S/C13H15N3O2/c1-17-11-4-2-9(3-5-11)13-15-12(16-18-13)10-6-7-14-8-10/h2-5,10,14H,6-8H2,1H3/t10-/m0/s1" 
A1AK9 InChIKey         InChI                1.06  LCPXGPRZJSMWFF-JTQLQIEISA-N                                                                                   
A1AK9 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2onc(n2)[C@H]3CCNC3"                                                                            
A1AK9 SMILES           CACTVS               3.385 "COc1ccc(cc1)c2onc(n2)[CH]3CCNC3"                                                                             
A1AK9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)c2nc(no2)[C@H]3CCNC3"                                                                            
A1AK9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)c2nc(no2)C3CCNC3"                                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AK9 "SYSTEMATIC NAME" ACDLabs              12.01 "5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole"    
A1AK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(4-methoxyphenyl)-3-[(3~{S})-pyrrolidin-3-yl]-1,2,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AK9 "Create component" 2024-04-08 RCSB 
A1AK9 "Initial release"  2024-06-12 RCSB 
# 
