data_5Z0
# 
_chem_comp.id                                    5Z0 
_chem_comp.name                                  "2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 Cl N7 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-28 
_chem_comp.pdbx_modified_date                    2022-07-29 
_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                        483.997 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5Z0 
_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        7RMD 
_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 
5Z0 N1  N1  N  0 1 N N N 29.737 16.008 -2.926 -0.315 0.172  1.639  N1  5Z0 1  
5Z0 N3  N2  N  0 1 Y N N 33.521 11.932 -6.273 4.706  -0.256 0.699  N3  5Z0 2  
5Z0 C4  C1  C  0 1 N N N 25.638 14.691 -1.750 -0.831 -1.320 -2.308 C4  5Z0 3  
5Z0 C5  C2  C  0 1 Y N N 27.839 15.873 -1.198 -1.417 0.502  -0.545 C5  5Z0 4  
5Z0 C6  C3  C  0 1 N N N 28.350 15.831 -2.610 -0.935 -0.292 0.603  C6  5Z0 5  
5Z0 C7  C4  C  0 1 Y N N 27.509 16.570 -3.655 -1.185 -1.752 0.565  C7  5Z0 6  
5Z0 C8  C5  C  0 1 Y N N 27.716 16.251 -5.093 -0.273 -2.633 1.146  C8  5Z0 7  
5Z0 C10 C6  C  0 1 Y N N 25.907 17.833 -5.562 -1.657 -4.479 0.503  C10 5Z0 8  
5Z0 C13 C7  C  0 1 N N S 30.676 15.419 -1.953 0.084  1.576  1.753  C13 5Z0 9  
5Z0 C15 C8  C  0 1 N N N 31.628 13.753 -3.507 2.266  1.165  0.649  C15 5Z0 10 
5Z0 C17 C9  C  0 1 Y N N 31.911 10.336 -6.526 6.574  -0.500 -0.390 C17 5Z0 11 
5Z0 C20 C10 C  0 1 Y N N 30.459 17.987 0.574  -3.015 3.369  1.122  C20 5Z0 12 
5Z0 C21 C11 C  0 1 N N N 29.735 18.851 1.592  -4.248 3.756  0.348  C21 5Z0 13 
5Z0 C1  C12 C  0 1 N N N 25.137 15.191 1.275  -2.055 0.598  -4.265 C1  5Z0 14 
5Z0 C11 C13 C  0 1 Y N N 25.765 18.134 -4.286 -2.563 -3.609 -0.079 C11 5Z0 15 
5Z0 C12 C14 C  0 1 Y N N 26.590 17.454 -3.287 -2.335 -2.249 -0.047 C12 5Z0 16 
5Z0 C14 C15 C  0 1 N N N 31.944 14.982 -2.662 0.982  1.951  0.573  C14 5Z0 17 
5Z0 C16 C16 C  0 1 Y N N 32.560 12.294 -5.355 4.400  0.607  -0.222 C16 5Z0 18 
5Z0 C18 C17 C  0 1 Y N N 28.597 16.431 -0.249 -1.964 1.764  -0.455 C18 5Z0 19 
5Z0 C19 C18 C  0 1 Y N N 30.948 16.491 -0.935 -1.148 2.442  1.743  C19 5Z0 20 
5Z0 C2  C19 C  0 1 Y N N 26.372 15.561 0.449  -1.938 0.857  -2.785 C2  5Z0 21 
5Z0 C3  C20 C  0 1 Y N N 26.632 15.387 -0.801 -1.403 0.018  -1.915 C3  5Z0 22 
5Z0 C9  C21 C  0 1 Y N N 26.955 16.867 -6.008 -0.513 -3.991 1.112  C9  5Z0 23 
5Z0 N2  N3  N  0 1 N N N 32.670 13.419 -4.455 3.215  1.332  -0.293 N2  5Z0 24 
5Z0 N4  N4  N  0 1 Y N N 32.894 10.974 -7.133 5.827  -0.830 0.616  N4  5Z0 25 
5Z0 N5  N5  N  0 1 Y N N 29.915 16.961 -0.163 -2.058 2.493  0.734  N5  5Z0 26 
5Z0 N6  N6  N  0 1 Y N N 32.038 17.169 -0.697 -1.554 3.266  2.665  N6  5Z0 27 
5Z0 N7  N7  N  0 1 Y N N 31.713 18.095 0.285  -2.661 3.815  2.301  N7  5Z0 28 
5Z0 O1  O1  O  0 1 N N N 30.643 13.085 -3.380 2.445  0.383  1.559  O1  5Z0 29 
5Z0 S1  S1  S  0 1 Y N N 31.118 11.273 -5.334 5.698  0.704  -1.336 S1  5Z0 30 
5Z0 S2  S2  S  0 1 Y N N 27.682 16.306 1.331  -2.493 2.312  -1.981 S2  5Z0 31 
5Z0 CL1 CL1 CL 0 0 N N N 24.867 18.583 -6.733 -1.950 -6.190 0.460  CL1 5Z0 32 
5Z0 H4  H4  H  0 1 N N N 25.837 13.609 -1.761 -1.631 -2.059 -2.348 H4  5Z0 33 
5Z0 H5  H5  H  0 1 N N N 24.611 14.871 -1.401 -0.361 -1.240 -3.289 H5  5Z0 34 
5Z0 H6  H6  H  0 1 N N N 25.756 15.096 -2.766 -0.088 -1.627 -1.573 H6  5Z0 35 
5Z0 H7  H8  H  0 1 N N N 28.467 15.535 -5.394 0.619  -2.253 1.620  H7  5Z0 36 
5Z0 H11 H9  H  0 1 N N N 30.213 14.551 -1.461 0.627  1.726  2.687  H11 5Z0 37 
5Z0 H23 H10 H  0 1 N N N 31.633 9.319  -6.760 7.556  -0.892 -0.610 H23 5Z0 38 
5Z0 H18 H12 H  0 1 N N N 30.442 19.569 2.033  -5.066 3.083  0.607  H18 5Z0 39 
5Z0 H16 H13 H  0 1 N N N 28.920 19.397 1.095  -4.527 4.780  0.596  H16 5Z0 40 
5Z0 H17 H14 H  0 1 N N N 29.319 18.212 2.385  -4.044 3.684  -0.720 H17 5Z0 41 
5Z0 H3  H15 H  0 1 N N N 25.300 15.472 2.326  -2.533 1.451  -4.747 H3  5Z0 42 
5Z0 H1  H16 H  0 1 N N N 24.260 15.728 0.884  -1.060 0.453  -4.688 H1  5Z0 43 
5Z0 H2  H17 H  0 1 N N N 24.963 14.107 1.209  -2.654 -0.296 -4.432 H2  5Z0 44 
5Z0 H9  H18 H  0 1 N N N 25.044 18.878 -3.980 -3.453 -3.996 -0.553 H9  5Z0 45 
5Z0 H10 H19 H  0 1 N N N 26.450 17.674 -2.239 -3.046 -1.571 -0.494 H10 5Z0 46 
5Z0 H12 H20 H  0 1 N N N 32.717 14.733 -1.920 0.470  1.719  -0.361 H12 5Z0 47 
5Z0 H13 H21 H  0 1 N N N 32.306 15.794 -3.310 1.206  3.017  0.610  H13 5Z0 48 
5Z0 H8  H23 H  0 1 N N N 27.098 16.666 -7.059 0.190  -4.674 1.565  H8  5Z0 49 
5Z0 H14 H24 H  0 1 N N N 33.493 13.986 -4.488 3.072  1.957  -1.020 H14 5Z0 50 
# 
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 
5Z0 N4  C17 DOUB Y N 1  
5Z0 N4  N3  SING Y N 2  
5Z0 CL1 C10 SING N N 3  
5Z0 C17 S1  SING Y N 4  
5Z0 N3  C16 DOUB Y N 5  
5Z0 C9  C10 DOUB Y N 6  
5Z0 C9  C8  SING Y N 7  
5Z0 C10 C11 SING Y N 8  
5Z0 C16 S1  SING Y N 9  
5Z0 C16 N2  SING N N 10 
5Z0 C8  C7  DOUB Y N 11 
5Z0 N2  C15 SING N N 12 
5Z0 C11 C12 DOUB Y N 13 
5Z0 C7  C12 SING Y N 14 
5Z0 C7  C6  SING N N 15 
5Z0 C15 O1  DOUB N N 16 
5Z0 C15 C14 SING N N 17 
5Z0 N1  C6  DOUB N N 18 
5Z0 N1  C13 SING N N 19 
5Z0 C14 C13 SING N N 20 
5Z0 C6  C5  SING N N 21 
5Z0 C13 C19 SING N N 22 
5Z0 C4  C3  SING N N 23 
5Z0 C5  C3  SING Y N 24 
5Z0 C5  C18 DOUB Y N 25 
5Z0 C19 N6  DOUB Y N 26 
5Z0 C19 N5  SING Y N 27 
5Z0 C3  C2  DOUB Y N 28 
5Z0 N6  N7  SING Y N 29 
5Z0 C18 N5  SING N N 30 
5Z0 C18 S2  SING Y N 31 
5Z0 N5  C20 SING Y N 32 
5Z0 N7  C20 DOUB Y N 33 
5Z0 C2  C1  SING N N 34 
5Z0 C2  S2  SING Y N 35 
5Z0 C20 C21 SING N N 36 
5Z0 C4  H4  SING N N 37 
5Z0 C4  H5  SING N N 38 
5Z0 C4  H6  SING N N 39 
5Z0 C8  H7  SING N N 40 
5Z0 C13 H11 SING N N 41 
5Z0 C17 H23 SING N N 42 
5Z0 C21 H18 SING N N 43 
5Z0 C21 H16 SING N N 44 
5Z0 C21 H17 SING N N 45 
5Z0 C1  H3  SING N N 46 
5Z0 C1  H1  SING N N 47 
5Z0 C1  H2  SING N N 48 
5Z0 C11 H9  SING N N 49 
5Z0 C12 H10 SING N N 50 
5Z0 C14 H12 SING N N 51 
5Z0 C14 H13 SING N N 52 
5Z0 C9  H8  SING N N 53 
5Z0 N2  H14 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 
5Z0 SMILES           ACDLabs              12.01 "O=C(CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21)Nc1nncs1"                                                                                                                  
5Z0 InChI            InChI                1.03  "InChI=1S/C21H18ClN7OS2/c1-10-11(2)32-20-17(10)18(13-4-6-14(22)7-5-13)24-15(19-27-26-12(3)29(19)20)8-16(30)25-21-28-23-9-31-21/h4-7,9,15H,8H2,1-3H3,(H,25,28,30)/t15-/m0/s1" 
5Z0 InChIKey         InChI                1.03  AXQYYKHQHMDBFK-HNNXBMFYSA-N                                                                                                                                                  
5Z0 SMILES_CANONICAL CACTVS               3.385 "Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4scnn4)N=C(c5ccc(Cl)cc5)c2c1C"                                                                                                                
5Z0 SMILES           CACTVS               3.385 "Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4scnn4)N=C(c5ccc(Cl)cc5)c2c1C"                                                                                                                 
5Z0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4nncs4)c5ccc(cc5)Cl)C"                                                                                                             
5Z0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4nncs4)c5ccc(cc5)Cl)C"                                                                                                                 
# 
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 
5Z0 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide"                               
5Z0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-(1,3,4-thiadiazol-2-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5Z0 "Create component" 2021-07-28 RCSB 
5Z0 "Initial release"  2022-08-03 RCSB 
# 
