data_ZA6
# 
_chem_comp.id                                    ZA6 
_chem_comp.name                                  "(1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(thiophen-2-yl)ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-07 
_chem_comp.pdbx_modified_date                    2023-09-29 
_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                        389.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZA6 
_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        8GDM 
_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.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 
ZA6 C01 C1  C 0 1 Y N N -15.854 -8.417 14.712 5.043  -3.386 -0.054 C01 ZA6 1  
ZA6 C02 C2  C 0 1 Y N N -16.187 -7.227 15.339 5.118  -2.807 1.199  C02 ZA6 2  
ZA6 C03 C3  C 0 1 Y N N -15.206 -6.297 15.652 4.375  -1.676 1.482  C03 ZA6 3  
ZA6 C04 C4  C 0 1 Y N N -13.880 -6.565 15.334 3.558  -1.124 0.513  C04 ZA6 4  
ZA6 C05 C5  C 0 1 Y N N -13.545 -7.753 14.705 3.484  -1.704 -0.740 C05 ZA6 5  
ZA6 C06 C6  C 0 1 Y N N -14.530 -8.682 14.398 4.231  -2.832 -1.025 C06 ZA6 6  
ZA6 C07 C7  C 0 1 N N N -12.780 -5.559 15.660 2.749  0.108  0.822  C07 ZA6 7  
ZA6 C08 C8  C 0 1 Y N N -12.464 -5.504 17.164 3.268  1.267  0.010  C08 ZA6 8  
ZA6 C09 C9  C 0 1 Y N N -13.163 -4.157 15.155 1.303  -0.140 0.475  C09 ZA6 9  
ZA6 C10 C10 C 0 1 Y N N -12.848 -6.526 18.033 3.117  1.271  -1.364 C10 ZA6 10 
ZA6 C11 C11 C 0 1 Y N N -11.852 -5.356 19.877 4.220  3.393  -1.479 C11 ZA6 11 
ZA6 C12 C12 C 0 1 Y N N -11.465 -4.342 19.037 4.366  3.392  -0.104 C12 ZA6 12 
ZA6 C13 C13 C 0 1 Y N N -11.770 -4.410 17.688 3.890  2.329  0.640  C13 ZA6 13 
ZA6 C14 C14 C 0 1 Y N N -12.541 -6.442 19.383 3.594  2.334  -2.108 C14 ZA6 14 
ZA6 C15 C15 C 0 1 Y N N -14.129 -2.205 14.984 -0.797 -0.368 0.601  C15 ZA6 15 
ZA6 C16 C16 C 0 1 N N N -15.042 -0.984 15.215 -2.222 -0.440 1.086  C16 ZA6 16 
ZA6 C17 C17 C 0 1 N N N -17.213 -1.940 15.527 -2.219 1.852  1.869  C17 ZA6 17 
ZA6 C18 C18 C 0 1 N N S -16.207 -1.989 13.364 -4.296 0.804  1.198  C18 ZA6 18 
ZA6 C19 C19 C 0 1 N N N -16.580 -3.447 13.579 -4.911 2.198  1.065  C19 ZA6 19 
ZA6 C20 C20 C 0 1 Y N N -17.156 -1.409 12.317 -4.921 -0.120 0.185  C20 ZA6 20 
ZA6 C21 C21 C 0 1 Y N N -18.180 0.112  10.500 -5.710 -1.435 -1.800 C21 ZA6 21 
ZA6 C22 C22 C 0 1 Y N N -19.120 -0.986 10.772 -6.251 -1.796 -0.636 C22 ZA6 22 
ZA6 C23 C23 C 0 1 Y N N -18.471 -1.965 11.932 -5.817 -1.069 0.459  C23 ZA6 23 
ZA6 N01 N1  N 0 1 Y N N -12.604 -3.563 14.113 0.836  -0.449 -0.697 N01 ZA6 24 
ZA6 N02 N2  N 0 1 Y N N -14.105 -3.347 15.712 0.261  -0.088 1.324  N02 ZA6 25 
ZA6 N03 N3  N 0 1 N N N -16.348 -1.224 14.599 -2.848 0.883  0.961  N03 ZA6 26 
ZA6 O01 O1  O 0 1 Y N N -13.195 -2.330 13.974 -0.369 -0.583 -0.646 O01 ZA6 27 
ZA6 S01 S1  S 0 1 Y N N -16.904 -0.083 11.452 -4.587 -0.107 -1.542 S01 ZA6 28 
ZA6 H1  H1  H 0 1 N N N -16.623 -9.135 14.469 5.623  -4.270 -0.275 H1  ZA6 29 
ZA6 H2  H2  H 0 1 N N N -17.218 -7.022 15.586 5.755  -3.238 1.956  H2  ZA6 30 
ZA6 H3  H3  H 0 1 N N N -15.471 -5.371 16.140 4.433  -1.223 2.461  H3  ZA6 31 
ZA6 H4  H4  H 0 1 N N N -12.515 -7.957 14.453 2.846  -1.273 -1.497 H4  ZA6 32 
ZA6 H5  H5  H 0 1 N N N -14.265 -9.611 13.915 4.173  -3.284 -2.004 H5  ZA6 33 
ZA6 H6  H6  H 0 1 N N N -11.866 -5.870 15.133 2.833  0.342  1.883  H6  ZA6 34 
ZA6 H7  H7  H 0 1 N N N -13.385 -7.383 17.654 2.628  0.444  -1.856 H7  ZA6 35 
ZA6 H8  H8  H 0 1 N N N -11.616 -5.302 20.929 4.593  4.223  -2.061 H8  ZA6 36 
ZA6 H9  H9  H 0 1 N N N -10.924 -3.493 19.427 4.853  4.221  0.388  H9  ZA6 37 
ZA6 H10 H10 H 0 1 N N N -11.468 -3.607 17.032 4.004  2.328  1.714  H10 ZA6 38 
ZA6 H11 H11 H 0 1 N N N -12.844 -7.234 20.052 3.477  2.336  -3.182 H11 ZA6 39 
ZA6 H12 H12 H 0 1 N N N -14.582 -0.093 14.763 -2.774 -1.162 0.485  H12 ZA6 40 
ZA6 H13 H13 H 0 1 N N N -15.171 -0.822 16.295 -2.235 -0.751 2.131  H13 ZA6 41 
ZA6 H14 H14 H 0 1 N N N -17.316 -1.359 16.456 -2.478 1.607  2.899  H14 ZA6 42 
ZA6 H15 H15 H 0 1 N N N -18.204 -2.080 15.071 -1.136 1.812  1.748  H15 ZA6 43 
ZA6 H16 H16 H 0 1 N N N -16.773 -2.922 15.755 -2.574 2.855  1.633  H16 ZA6 44 
ZA6 H17 H17 H 0 1 N N N -15.173 -1.927 12.993 -4.480 0.420  2.202  H17 ZA6 45 
ZA6 H18 H18 H 0 1 N N N -15.910 -3.890 14.331 -4.728 2.582  0.061  H18 ZA6 46 
ZA6 H19 H19 H 0 1 N N N -17.620 -3.511 13.931 -5.986 2.140  1.240  H19 ZA6 47 
ZA6 H20 H20 H 0 1 N N N -16.480 -3.995 12.630 -4.459 2.867  1.798  H20 ZA6 48 
ZA6 H21 H21 H 0 1 N N N -18.324 0.909  9.785  -5.929 -1.888 -2.756 H21 ZA6 49 
ZA6 H22 H22 H 0 1 N N N -20.077 -1.128 10.292 -6.973 -2.595 -0.554 H22 ZA6 50 
ZA6 H23 H23 H 0 1 N N N -18.927 -2.856 12.339 -6.176 -1.257 1.461  H23 ZA6 51 
# 
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 
ZA6 C21 C22 DOUB Y N 1  
ZA6 C21 S01 SING Y N 2  
ZA6 C22 C23 SING Y N 3  
ZA6 S01 C20 SING Y N 4  
ZA6 C23 C20 DOUB Y N 5  
ZA6 C20 C18 SING N N 6  
ZA6 C18 C19 SING N N 7  
ZA6 C18 N03 SING N N 8  
ZA6 O01 N01 SING Y N 9  
ZA6 O01 C15 SING Y N 10 
ZA6 N01 C09 DOUB Y N 11 
ZA6 C06 C05 DOUB Y N 12 
ZA6 C06 C01 SING Y N 13 
ZA6 N03 C16 SING N N 14 
ZA6 N03 C17 SING N N 15 
ZA6 C05 C04 SING Y N 16 
ZA6 C01 C02 DOUB Y N 17 
ZA6 C15 C16 SING N N 18 
ZA6 C15 N02 DOUB Y N 19 
ZA6 C09 C07 SING N N 20 
ZA6 C09 N02 SING Y N 21 
ZA6 C04 C03 DOUB Y N 22 
ZA6 C04 C07 SING N N 23 
ZA6 C02 C03 SING Y N 24 
ZA6 C07 C08 SING N N 25 
ZA6 C08 C13 DOUB Y N 26 
ZA6 C08 C10 SING Y N 27 
ZA6 C13 C12 SING Y N 28 
ZA6 C10 C14 DOUB Y N 29 
ZA6 C12 C11 DOUB Y N 30 
ZA6 C14 C11 SING Y N 31 
ZA6 C01 H1  SING N N 32 
ZA6 C02 H2  SING N N 33 
ZA6 C03 H3  SING N N 34 
ZA6 C05 H4  SING N N 35 
ZA6 C06 H5  SING N N 36 
ZA6 C07 H6  SING N N 37 
ZA6 C10 H7  SING N N 38 
ZA6 C11 H8  SING N N 39 
ZA6 C12 H9  SING N N 40 
ZA6 C13 H10 SING N N 41 
ZA6 C14 H11 SING N N 42 
ZA6 C16 H12 SING N N 43 
ZA6 C16 H13 SING N N 44 
ZA6 C17 H14 SING N N 45 
ZA6 C17 H15 SING N N 46 
ZA6 C17 H16 SING N N 47 
ZA6 C18 H17 SING N N 48 
ZA6 C19 H18 SING N N 49 
ZA6 C19 H19 SING N N 50 
ZA6 C19 H20 SING N N 51 
ZA6 C21 H21 SING N N 52 
ZA6 C22 H22 SING N N 53 
ZA6 C23 H23 SING N N 54 
# 
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 
ZA6 SMILES           ACDLabs              12.01 "CC(N(C)Cc1nc(no1)C(c1ccccc1)c1ccccc1)c1cccs1"                                                                                                   
ZA6 InChI            InChI                1.06  "InChI=1S/C23H23N3OS/c1-17(20-14-9-15-28-20)26(2)16-21-24-23(25-27-21)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,17,22H,16H2,1-2H3/t17-/m0/s1" 
ZA6 InChIKey         InChI                1.06  YMVZNLFSCPAPNW-KRWDZBQOSA-N                                                                                                                      
ZA6 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N(C)Cc1onc(n1)C(c2ccccc2)c3ccccc3)c4sccc4"                                                                                               
ZA6 SMILES           CACTVS               3.385 "C[CH](N(C)Cc1onc(n1)C(c2ccccc2)c3ccccc3)c4sccc4"                                                                                                
ZA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccs1)N(C)Cc2nc(no2)C(c3ccccc3)c4ccccc4"                                                                                              
ZA6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccs1)N(C)Cc2nc(no2)C(c3ccccc3)c4ccccc4"                                                                                                   
# 
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 
ZA6 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(thiophen-2-yl)ethan-1-amine"      
ZA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-~{N}-[[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-~{N}-methyl-1-thiophen-2-yl-ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZA6 "Create component" 2023-03-07 RCSB 
ZA6 "Initial release"  2023-10-04 RCSB 
# 
