data_ZJ1
# 
_chem_comp.id                                    ZJ1 
_chem_comp.name                                  "(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H35 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-04-29 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        457.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZJ1 
_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        7MLG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ZJ1 C6  C1  C 0 1 Y N N N N N -16.097 -28.066 -1.510 1.947  2.888  -0.544 C6  ZJ1 1  
ZJ1 C7  C2  C 0 1 N N N N N N -17.484 -28.220 -2.146 2.247  4.320  -0.903 C7  ZJ1 2  
ZJ1 C8  C3  C 0 1 N N N N N N -18.576 -28.285 -1.067 3.763  4.525  -0.957 C8  ZJ1 3  
ZJ1 C9  C4  C 0 1 N N N N N N -17.769 -27.015 -3.053 1.640  4.641  -2.270 C9  ZJ1 4  
ZJ1 C10 C5  C 0 1 N N N N N N -17.555 -29.496 -2.997 1.644  5.248  0.153  C10 ZJ1 5  
ZJ1 C3  C6  C 0 1 Y N N N N N -13.556 -27.779 -0.357 1.384  0.261  0.121  C3  ZJ1 6  
ZJ1 C2  C7  C 0 1 N N N N N N -11.010 -29.102 2.159  2.529  -1.955 2.626  C2  ZJ1 7  
ZJ1 C14 C8  C 0 1 N N N N N N -13.017 -25.194 0.411  -1.215 -0.360 0.539  C14 ZJ1 8  
ZJ1 C15 C9  C 0 1 N N N N N N -13.840 -23.271 -0.860 -3.450 0.606  0.448  C15 ZJ1 9  
ZJ1 C16 C10 C 0 1 N N N N N N -14.674 -23.278 -2.127 -3.808 0.892  1.907  C16 ZJ1 10 
ZJ1 C17 C11 C 0 1 N N N N N N -15.524 -22.012 -2.186 -4.757 2.091  1.974  C17 ZJ1 11 
ZJ1 C1  C12 C 0 1 N N N N N N -12.233 -29.539 2.937  3.782  -2.711 3.072  C1  ZJ1 12 
ZJ1 C21 C13 C 0 1 Y N N N N N -11.219 -26.054 1.882  -0.558 -2.332 -0.780 C21 ZJ1 13 
ZJ1 C22 C14 C 0 1 Y N N N N N -10.016 -25.375 2.000  -1.637 -3.201 -0.837 C22 ZJ1 14 
ZJ1 C23 C15 C 0 1 Y N N N N N -9.430  -25.218 3.233  -1.856 -3.904 -2.012 C23 ZJ1 15 
ZJ1 C24 C16 C 0 1 Y N N N N N -10.073 -25.742 4.329  -0.999 -3.716 -3.079 C24 ZJ1 16 
ZJ1 C25 C17 C 0 1 Y N N N N N -11.796 -26.535 3.044  0.257  -2.196 -1.888 C25 ZJ1 17 
ZJ1 C18 C18 C 0 1 N N N N N N -14.652 -20.775 -2.152 -6.031 1.777  1.188  C18 ZJ1 18 
ZJ1 C19 C19 C 0 1 N N N N N N -13.741 -20.771 -0.939 -5.673 1.491  -0.271 C19 ZJ1 19 
ZJ1 S1  S1  S 0 1 N N N N N N -11.298 -28.911 0.409  2.341  -2.104 0.828  S1  ZJ1 20 
ZJ1 O1  O1  O 0 1 N N N N N N -11.983 -30.071 -0.057 3.471  -1.557 0.162  O1  ZJ1 21 
ZJ1 O2  O2  O 0 1 N N N N N N -10.052 -28.559 -0.189 1.837  -3.387 0.484  O2  ZJ1 22 
ZJ1 N1  N1  N 0 1 N N N N N N -12.312 -27.595 0.206  1.105  -1.066 0.454  N1  ZJ1 23 
ZJ1 C4  C20 C 0 1 Y N N N N N -14.659 -28.015 0.439  2.123  1.056  0.988  C4  ZJ1 24 
ZJ1 C5  C21 C 0 1 Y N N N N N -15.904 -28.155 -0.138 2.398  2.368  0.656  C5  ZJ1 25 
ZJ1 C11 C22 C 0 1 Y N N N N N -14.972 -27.821 -2.285 1.215  2.098  -1.412 C11 ZJ1 26 
ZJ1 C12 C23 C 0 1 Y N N N N N -13.717 -27.672 -1.725 0.933  0.786  -1.083 C12 ZJ1 27 
ZJ1 C13 C24 C 0 1 N N R N N N -11.873 -26.227 0.522  -0.281 -1.541 0.473  C13 ZJ1 28 
ZJ1 O3  O3  O 0 1 N N N N N N -13.838 -25.020 1.313  -0.773 0.753  0.731  O3  ZJ1 29 
ZJ1 N2  N2  N 0 1 N N N N N N -13.057 -24.494 -0.724 -2.542 -0.541 0.384  N2  ZJ1 30 
ZJ1 C20 C25 C 0 1 N N N N N N -12.931 -22.060 -0.819 -4.725 0.292  -0.338 C20 ZJ1 31 
ZJ1 N3  N3  N 0 1 Y N N N N N -11.235 -26.399 4.259  0.018  -2.881 -2.989 N3  ZJ1 32 
ZJ1 H1  H1  H 0 1 N N N N N N -18.388 -29.144 -0.406 4.192  3.864  -1.709 H1  ZJ1 33 
ZJ1 H2  H2  H 0 1 N N N N N N -18.563 -27.358 -0.476 3.980  5.561  -1.216 H2  ZJ1 34 
ZJ1 H3  H3  H 0 1 N N N N N N -19.559 -28.400 -1.547 4.195  4.296  0.018  H3  ZJ1 35 
ZJ1 H4  H4  H 0 1 N N N N N N -17.722 -26.090 -2.460 0.561  4.495  -2.232 H4  ZJ1 36 
ZJ1 H5  H5  H 0 1 N N N N N N -17.018 -26.974 -3.855 1.858  5.677  -2.530 H5  ZJ1 37 
ZJ1 H6  H6  H 0 1 N N N N N N -18.771 -27.117 -3.494 2.070  3.980  -3.023 H6  ZJ1 38 
ZJ1 H7  H7  H 0 1 N N N N N N -17.353 -30.372 -2.363 2.076  5.019  1.127  H7  ZJ1 39 
ZJ1 H8  H8  H 0 1 N N N N N N -18.558 -29.587 -3.439 1.862  6.284  -0.107 H8  ZJ1 40 
ZJ1 H9  H9  H 0 1 N N N N N N -16.805 -29.444 -3.800 0.565  5.102  0.191  H9  ZJ1 41 
ZJ1 H10 H10 H 0 1 N N N N N N -10.222 -29.856 2.300  1.654  -2.379 3.119  H10 ZJ1 42 
ZJ1 H11 H11 H 0 1 N N N N N N -10.670 -28.136 2.562  2.624  -0.903 2.895  H11 ZJ1 43 
ZJ1 H12 H12 H 0 1 N N N N N N -14.529 -23.202 -0.006 -2.963 1.480  0.015  H12 ZJ1 44 
ZJ1 H13 H13 H 0 1 N N N N N N -15.331 -24.160 -2.128 -4.295 0.019  2.340  H13 ZJ1 45 
ZJ1 H14 H14 H 0 1 N N N N N N -14.009 -23.314 -3.003 -2.900 1.116  2.467  H14 ZJ1 46 
ZJ1 H15 H15 H 0 1 N N N N N N -16.206 -21.996 -1.323 -5.012 2.295  3.014  H15 ZJ1 47 
ZJ1 H16 H16 H 0 1 N N N N N N -16.110 -22.014 -3.117 -4.269 2.965  1.541  H16 ZJ1 48 
ZJ1 H17 H17 H 0 1 N N N N N N -11.976 -29.634 4.002  3.894  -2.622 4.153  H17 ZJ1 49 
ZJ1 H18 H18 H 0 1 N N N N N N -13.030 -28.790 2.818  3.687  -3.763 2.803  H18 ZJ1 50 
ZJ1 H19 H19 H 0 1 N N N N N N -12.582 -30.510 2.556  4.656  -2.287 2.579  H19 ZJ1 51 
ZJ1 H20 H20 H 0 1 N N N N N N -9.538  -24.969 1.121  -2.290 -3.328 0.014  H20 ZJ1 52 
ZJ1 H21 H21 H 0 1 N N N N N N -8.490  -24.697 3.338  -2.687 -4.589 -2.092 H21 ZJ1 53 
ZJ1 H22 H22 H 0 1 N N N N N N -9.615  -25.616 5.299  -1.164 -4.259 -3.998 H22 ZJ1 54 
ZJ1 H23 H23 H 0 1 N N N N N N -12.745 -27.046 2.972  1.099  -1.521 -1.852 H23 ZJ1 55 
ZJ1 H24 H24 H 0 1 N N N N N N -14.035 -20.747 -3.062 -6.519 0.903  1.621  H24 ZJ1 56 
ZJ1 H25 H25 H 0 1 N N N N N N -15.296 -19.884 -2.118 -6.707 2.631  1.236  H25 ZJ1 57 
ZJ1 H26 H26 H 0 1 N N N N N N -13.046 -19.923 -1.021 -6.582 1.267  -0.831 H26 ZJ1 58 
ZJ1 H27 H27 H 0 1 N N N N N N -14.356 -20.654 -0.035 -5.186 2.364  -0.704 H27 ZJ1 59 
ZJ1 H28 H28 H 0 1 N N N N N N -14.547 -28.090 1.511  2.483  0.648  1.921  H28 ZJ1 60 
ZJ1 H29 H29 H 0 1 N N N N N N -16.757 -28.340 0.498  2.965  2.989  1.333  H29 ZJ1 61 
ZJ1 H30 H30 H 0 1 N N N N N N -15.080 -27.745 -3.357 0.865  2.507  -2.348 H30 ZJ1 62 
ZJ1 H31 H31 H 0 1 N N N N N N -12.864 -27.472 -2.356 0.362  0.170  -1.762 H31 ZJ1 63 
ZJ1 H32 H32 H 0 1 N N N N N N -11.122 -25.942 -0.230 -0.435 -2.176 1.345  H32 ZJ1 64 
ZJ1 H33 H33 H 0 1 N N N N N N -12.531 -24.820 -1.510 -2.895 -1.432 0.230  H33 ZJ1 65 
ZJ1 H34 H34 H 0 1 N N N N N N -12.217 -22.116 -1.654 -4.470 0.088  -1.378 H34 ZJ1 66 
ZJ1 H35 H35 H 0 1 N N N N N N -12.381 -22.053 0.134  -5.212 -0.582 0.095  H35 ZJ1 67 
# 
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 
ZJ1 C9  C7  SING N N 1  
ZJ1 C10 C7  SING N N 2  
ZJ1 C11 C12 DOUB Y N 3  
ZJ1 C11 C6  SING Y N 4  
ZJ1 C17 C18 SING N N 5  
ZJ1 C17 C16 SING N N 6  
ZJ1 C18 C19 SING N N 7  
ZJ1 C7  C6  SING N N 8  
ZJ1 C7  C8  SING N N 9  
ZJ1 C16 C15 SING N N 10 
ZJ1 C12 C3  SING Y N 11 
ZJ1 C6  C5  DOUB Y N 12 
ZJ1 C19 C20 SING N N 13 
ZJ1 C15 C20 SING N N 14 
ZJ1 C15 N2  SING N N 15 
ZJ1 N2  C14 SING N N 16 
ZJ1 C3  N1  SING N N 17 
ZJ1 C3  C4  DOUB Y N 18 
ZJ1 O2  S1  DOUB N N 19 
ZJ1 C5  C4  SING Y N 20 
ZJ1 O1  S1  DOUB N N 21 
ZJ1 N1  S1  SING N N 22 
ZJ1 N1  C13 SING N N 23 
ZJ1 S1  C2  SING N N 24 
ZJ1 C14 C13 SING N N 25 
ZJ1 C14 O3  DOUB N N 26 
ZJ1 C13 C21 SING N N 27 
ZJ1 C21 C22 DOUB Y N 28 
ZJ1 C21 C25 SING Y N 29 
ZJ1 C22 C23 SING Y N 30 
ZJ1 C2  C1  SING N N 31 
ZJ1 C25 N3  DOUB Y N 32 
ZJ1 C23 C24 DOUB Y N 33 
ZJ1 N3  C24 SING Y N 34 
ZJ1 C8  H1  SING N N 35 
ZJ1 C8  H2  SING N N 36 
ZJ1 C8  H3  SING N N 37 
ZJ1 C9  H4  SING N N 38 
ZJ1 C9  H5  SING N N 39 
ZJ1 C9  H6  SING N N 40 
ZJ1 C10 H7  SING N N 41 
ZJ1 C10 H8  SING N N 42 
ZJ1 C10 H9  SING N N 43 
ZJ1 C2  H10 SING N N 44 
ZJ1 C2  H11 SING N N 45 
ZJ1 C15 H12 SING N N 46 
ZJ1 C16 H13 SING N N 47 
ZJ1 C16 H14 SING N N 48 
ZJ1 C17 H15 SING N N 49 
ZJ1 C17 H16 SING N N 50 
ZJ1 C1  H17 SING N N 51 
ZJ1 C1  H18 SING N N 52 
ZJ1 C1  H19 SING N N 53 
ZJ1 C22 H20 SING N N 54 
ZJ1 C23 H21 SING N N 55 
ZJ1 C24 H22 SING N N 56 
ZJ1 C25 H23 SING N N 57 
ZJ1 C18 H24 SING N N 58 
ZJ1 C18 H25 SING N N 59 
ZJ1 C19 H26 SING N N 60 
ZJ1 C19 H27 SING N N 61 
ZJ1 C4  H28 SING N N 62 
ZJ1 C5  H29 SING N N 63 
ZJ1 C11 H30 SING N N 64 
ZJ1 C12 H31 SING N N 65 
ZJ1 C13 H32 SING N N 66 
ZJ1 N2  H33 SING N N 67 
ZJ1 C20 H34 SING N N 68 
ZJ1 C20 H35 SING N N 69 
# 
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 
ZJ1 SMILES           ACDLabs              12.01 "CC(C)(C)c1ccc(cc1)N(C(c1cccnc1)C(=O)NC1CCCCC1)S(=O)(=O)CC"                                                                                                                       
ZJ1 InChI            InChI                1.03  "InChI=1S/C25H35N3O3S/c1-5-32(30,31)28(22-15-13-20(14-16-22)25(2,3)4)23(19-10-9-17-26-18-19)24(29)27-21-11-7-6-8-12-21/h9-10,13-18,21,23H,5-8,11-12H2,1-4H3,(H,27,29)/t23-/m1/s1" 
ZJ1 InChIKey         InChI                1.03  ZCSLMPKXGXMPHB-HSZRJFAPSA-N                                                                                                                                                       
ZJ1 SMILES_CANONICAL CACTVS               3.385 "CC[S](=O)(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C"                                                                                                                
ZJ1 SMILES           CACTVS               3.385 "CC[S](=O)(=O)N([CH](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C"                                                                                                                  
ZJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC3CCCCC3"                                                                                                                   
ZJ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC3CCCCC3"                                                                                                                       
# 
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 
ZJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide"         
ZJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[(4-~{tert}-butylphenyl)-ethylsulfonyl-amino]-~{N}-cyclohexyl-2-pyridin-3-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 
ZJ1 "Create component" 2021-04-29 RCSB 
ZJ1 "Initial release"  2021-12-22 RCSB 
ZJ1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZJ1 
_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               C1 
_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      ? 
# 
