data_A1B7E
# 
_chem_comp.id                                    A1B7E 
_chem_comp.name                                  "N-(cyclohexylmethyl)-2-[(5-{[(1R)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N4 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-31 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        404.593 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7E 
_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        9NYZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1B7E C15  C1  C 0 1 N N N N N N -19.279 -9.412  26.945 -6.944  0.459  -0.274 C15  A1B7E 1  
A1B7E C14  C2  C 0 1 N N N N N N -20.366 -8.395  26.601 -5.989  -0.707 -0.010 C14  A1B7E 2  
A1B7E C11  C3  C 0 1 N N N N N N -22.608 -9.450  26.419 -3.586  -1.101 0.063  C11  A1B7E 3  
A1B7E C10  C4  C 0 1 N N N N N N -23.841 -9.872  25.654 -2.162  -0.622 -0.059 C10  A1B7E 4  
A1B7E C01  C5  C 0 1 N N N N N N -21.903 -18.624 23.272 3.599   1.072  -2.556 C01  A1B7E 5  
A1B7E C02  C6  C 0 1 N N N N N N -21.968 -18.296 24.710 5.015   1.017  -1.978 C02  A1B7E 6  
A1B7E C03  C7  C 0 1 N N R N N N -22.850 -17.024 24.884 4.939   0.837  -0.460 C03  A1B7E 7  
A1B7E C05  C8  C 0 1 Y N N N N N -22.447 -14.642 24.752 2.962   -0.605 -0.104 C05  A1B7E 8  
A1B7E C08  C9  C 0 1 Y N N N N N -23.679 -12.665 25.718 0.559   -1.265 0.069  C08  A1B7E 9  
A1B7E C16  C10 C 0 1 N N N N N N -18.742 -10.087 25.670 -8.386  -0.053 -0.273 C16  A1B7E 10 
A1B7E C17  C11 C 0 1 N N N N N N -17.450 -10.934 25.864 -9.341  1.113  -0.536 C17  A1B7E 11 
A1B7E C18  C12 C 0 1 N N N N N N -16.336 -10.229 26.657 -9.173  2.168  0.559  C18  A1B7E 12 
A1B7E C19  C13 C 0 1 N N N N N N -16.939 -9.595  27.955 -7.731  2.679  0.558  C19  A1B7E 13 
A1B7E C20  C14 C 0 1 N N N N N N -18.109 -8.646  27.632 -6.776  1.513  0.822  C20  A1B7E 14 
A1B7E C22  C15 C 0 1 Y N N N N N -24.235 -17.126 24.151 6.327   0.906  0.123  C22  A1B7E 15 
A1B7E C23  C16 C 0 1 Y N N N N N -25.319 -17.744 24.800 7.158   -0.197 0.062  C23  A1B7E 16 
A1B7E C24  C17 C 0 1 Y N N N N N -26.578 -17.825 24.141 8.431   -0.134 0.598  C24  A1B7E 17 
A1B7E C25  C18 C 0 1 Y N N N N N -26.720 -17.296 22.818 8.873   1.032  1.193  C25  A1B7E 18 
A1B7E C26  C19 C 0 1 Y N N N N N -25.610 -16.692 22.203 8.042   2.136  1.253  C26  A1B7E 19 
A1B7E C27  C20 C 0 1 Y N N N N N -24.410 -16.607 22.884 6.771   2.074  0.714  C27  A1B7E 20 
A1B7E N04  N1  N 0 1 N N N N N N -22.134 -15.919 24.346 4.345   -0.466 -0.153 N04  A1B7E 21 
A1B7E N06  N2  N 0 1 Y N N N N N -21.794 -13.494 24.683 2.105   0.342  -0.318 N06  A1B7E 22 
A1B7E N07  N3  N 0 1 Y N N N N N -22.391 -12.412 25.181 0.779   -0.021 -0.222 N07  A1B7E 23 
A1B7E N13  N4  N 0 1 N N N N N N -21.486 -8.864  25.862 -4.605  -0.241 -0.129 N13  A1B7E 24 
A1B7E O12  O1  O 0 1 N N N N N N -22.581 -9.642  27.675 -3.814  -2.261 0.335  O12  A1B7E 25 
A1B7E S09  S1  S 0 1 N N N N N N -24.610 -11.325 26.343 -1.030  -2.004 0.253  S09  A1B7E 26 
A1B7E S21  S2  S 0 1 Y N N N N N -24.045 -14.290 25.594 2.099   -2.098 0.251  S21  A1B7E 27 
A1B7E H151 H1  H 0 0 N N N N N N -19.678 -10.173 27.632 -6.717  0.903  -1.243 H151 A1B7E 28 
A1B7E H141 H2  H 0 0 N N N N N N -19.895 -7.593  26.014 -6.157  -1.094 0.995  H141 A1B7E 29 
A1B7E H142 H3  H 0 0 N N N N N N -20.744 -7.982  27.548 -6.170  -1.497 -0.739 H142 A1B7E 30 
A1B7E H101 H4  H 0 0 N N N N N N -23.555 -10.085 24.613 -1.994  -0.235 -1.064 H101 A1B7E 31 
A1B7E H102 H5  H 0 0 N N N N N N -24.567 -9.046  25.673 -1.981  0.168  0.669  H102 A1B7E 32 
A1B7E H011 H6  H 0 0 N N N N N N -21.283 -19.521 23.128 3.077   0.144  -2.326 H011 A1B7E 33 
A1B7E H012 H7  H 0 0 N N N N N N -22.918 -18.815 22.893 3.059   1.911  -2.116 H012 A1B7E 34 
A1B7E H013 H8  H 0 0 N N N N N N -21.459 -17.780 22.723 3.653   1.201  -3.637 H013 A1B7E 35 
A1B7E H021 H9  H 0 0 N N N N N N -22.414 -19.136 25.263 5.554   0.178  -2.417 H021 A1B7E 36 
A1B7E H022 H10 H 0 0 N N N N N N -20.955 -18.101 25.093 5.537   1.946  -2.208 H022 A1B7E 37 
A1B7E H031 H11 H 0 0 N N N N N N -23.037 -16.873 25.957 4.325   1.628  -0.030 H031 A1B7E 38 
A1B7E H162 H12 H 0 0 N N N N N N -19.528 -10.750 25.279 -8.505  -0.804 -1.053 H162 A1B7E 39 
A1B7E H161 H13 H 0 0 N N N N N N -18.526 -9.300  24.933 -8.613  -0.496 0.697  H161 A1B7E 40 
A1B7E H171 H14 H 0 0 N N N N N N -17.721 -11.856 26.399 -9.114  1.557  -1.506 H171 A1B7E 41 
A1B7E H172 H15 H 0 0 N N N N N N -17.055 -11.190 24.870 -10.368 0.749  -0.536 H172 A1B7E 42 
A1B7E H182 H16 H 0 0 N N N N N N -15.562 -10.961 26.932 -9.854  2.998  0.372  H182 A1B7E 43 
A1B7E H181 H17 H 0 0 N N N N N N -15.889 -9.438  26.037 -9.401  1.724  1.529  H181 A1B7E 44 
A1B7E H192 H18 H 0 0 N N N N N N -17.303 -10.400 28.610 -7.504  3.123  -0.411 H192 A1B7E 45 
A1B7E H191 H19 H 0 0 N N N N N N -16.152 -9.028  28.474 -7.612  3.431  1.339  H191 A1B7E 46 
A1B7E H201 H20 H 0 0 N N N N N N -17.753 -7.854  26.957 -7.004  1.070  1.791  H201 A1B7E 47 
A1B7E H202 H21 H 0 0 N N N N N N -18.474 -8.195  28.566 -5.749  1.878  0.821  H202 A1B7E 48 
A1B7E H231 H22 H 0 0 N N N N N N -25.197 -18.154 25.792 6.813   -1.109 -0.403 H231 A1B7E 49 
A1B7E H241 H23 H 0 0 N N N N N N -27.422 -18.283 24.636 9.080   -0.996 0.551  H241 A1B7E 50 
A1B7E H251 H24 H 0 0 N N N N N N -27.666 -17.360 22.301 9.867   1.082  1.612  H251 A1B7E 51 
A1B7E H261 H25 H 0 0 N N N N N N -25.694 -16.296 21.202 8.388   3.047  1.719  H261 A1B7E 52 
A1B7E H271 H26 H 0 0 N N N N N N -23.576 -16.115 22.406 6.123   2.937  0.758  H271 A1B7E 53 
A1B7E H041 H27 H 0 0 N N N N N N -21.169 -16.065 24.564 4.915   -1.232 0.017  H041 A1B7E 54 
A1B7E H131 H28 H 0 0 N N N N N N -21.461 -8.763  24.867 -4.423  0.687  -0.346 H131 A1B7E 55 
# 
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 
A1B7E C01 C02  SING N N 1  
A1B7E C02 C03  SING N N 2  
A1B7E C03 N04  SING N N 3  
A1B7E C03 C22  SING N N 4  
A1B7E N04 C05  SING N N 5  
A1B7E C05 S21  SING Y N 6  
A1B7E C05 N06  DOUB Y N 7  
A1B7E N06 N07  SING Y N 8  
A1B7E N07 C08  DOUB Y N 9  
A1B7E C08 S09  SING N N 10 
A1B7E C08 S21  SING Y N 11 
A1B7E S09 C10  SING N N 12 
A1B7E C10 C11  SING N N 13 
A1B7E C11 N13  SING N N 14 
A1B7E C11 O12  DOUB N N 15 
A1B7E N13 C14  SING N N 16 
A1B7E C14 C15  SING N N 17 
A1B7E C15 C16  SING N N 18 
A1B7E C15 C20  SING N N 19 
A1B7E C16 C17  SING N N 20 
A1B7E C17 C18  SING N N 21 
A1B7E C18 C19  SING N N 22 
A1B7E C19 C20  SING N N 23 
A1B7E C22 C27  DOUB Y N 24 
A1B7E C22 C23  SING Y N 25 
A1B7E C23 C24  DOUB Y N 26 
A1B7E C24 C25  SING Y N 27 
A1B7E C25 C26  DOUB Y N 28 
A1B7E C26 C27  SING Y N 29 
A1B7E C15 H151 SING N N 30 
A1B7E C14 H141 SING N N 31 
A1B7E C14 H142 SING N N 32 
A1B7E C10 H101 SING N N 33 
A1B7E C10 H102 SING N N 34 
A1B7E C01 H011 SING N N 35 
A1B7E C01 H012 SING N N 36 
A1B7E C01 H013 SING N N 37 
A1B7E C02 H021 SING N N 38 
A1B7E C02 H022 SING N N 39 
A1B7E C03 H031 SING N N 40 
A1B7E C16 H162 SING N N 41 
A1B7E C16 H161 SING N N 42 
A1B7E C17 H171 SING N N 43 
A1B7E C17 H172 SING N N 44 
A1B7E C18 H182 SING N N 45 
A1B7E C18 H181 SING N N 46 
A1B7E C19 H192 SING N N 47 
A1B7E C19 H191 SING N N 48 
A1B7E C20 H201 SING N N 49 
A1B7E C20 H202 SING N N 50 
A1B7E C23 H231 SING N N 51 
A1B7E C24 H241 SING N N 52 
A1B7E C25 H251 SING N N 53 
A1B7E C26 H261 SING N N 54 
A1B7E C27 H271 SING N N 55 
A1B7E N04 H041 SING N N 56 
A1B7E N13 H131 SING N N 57 
# 
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 
A1B7E SMILES           ACDLabs              14.52   "O=C(CSc1nnc(NC(CC)c2ccccc2)s1)NCC1CCCCC1"                                                                                                                                          
A1B7E InChI            InChI                1.06    "InChI=1S/C20H28N4OS2/c1-2-17(16-11-7-4-8-12-16)22-19-23-24-20(27-19)26-14-18(25)21-13-15-9-5-3-6-10-15/h4,7-8,11-12,15,17H,2-3,5-6,9-10,13-14H2,1H3,(H,21,25)(H,22,23)/t17-/m1/s1" 
A1B7E InChIKey         InChI                1.06    HTAOPHYTYWYDAU-QGZVFWFLSA-N                                                                                                                                                         
A1B7E SMILES_CANONICAL CACTVS               3.385   "CC[C@@H](Nc1sc(SCC(=O)NCC2CCCCC2)nn1)c3ccccc3"                                                                                                                                     
A1B7E SMILES           CACTVS               3.385   "CC[CH](Nc1sc(SCC(=O)NCC2CCCCC2)nn1)c3ccccc3"                                                                                                                                       
A1B7E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H](c1ccccc1)Nc2nnc(s2)SCC(=O)NCC3CCCCC3"                                                                                                                                      
A1B7E SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(c1ccccc1)Nc2nnc(s2)SCC(=O)NCC3CCCCC3"                                                                                                                                          
# 
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 
A1B7E "SYSTEMATIC NAME" ACDLabs              14.52   "N-(cyclohexylmethyl)-2-[(5-{[(1R)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide"        
A1B7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(cyclohexylmethyl)-2-[[5-[[(1~{R})-1-phenylpropyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]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 
A1B7E "Create component" 2025-03-31 RCSB 
A1B7E "Initial release"  2025-10-29 RCSB 
# 
