data_EJG
# 
_chem_comp.id                                    EJG 
_chem_comp.name                                  "tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-10 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        422.540 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EJG 
_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        7ZP2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
EJG C4  C1  C 0 1 N N N 44.769 17.620 7.472  -4.337 5.570  -0.000 C4  EJG 1  
EJG C14 C2  C 0 1 Y N N 42.150 17.680 11.611 -0.276 -1.717 -0.005 C14 EJG 2  
EJG C5  C3  C 0 1 N N N 41.818 17.617 7.504  -2.813 2.212  -0.002 C5  EJG 3  
EJG C6  C4  C 0 1 Y N N 41.176 17.037 9.637  -1.398 0.314  -0.004 C6  EJG 4  
EJG C11 C5  C 0 1 Y N N 41.927 14.345 15.634 -2.643 -6.273 0.006  C11 EJG 5  
EJG C7  C6  C 0 1 Y N N 41.834 16.388 11.901 -1.537 -2.172 -0.002 C7  EJG 6  
EJG C8  C7  C 0 1 Y N N 41.828 15.692 13.192 -1.922 -3.599 0.001  C8  EJG 7  
EJG C9  C8  C 0 1 Y N N 42.257 16.351 14.345 -0.939 -4.590 -0.006 C9  EJG 8  
EJG C10 C9  C 0 1 Y N N 42.301 15.678 15.558 -1.305 -5.920 -0.004 C10 EJG 9  
EJG C12 C10 C 0 1 Y N N 41.491 13.682 14.499 -3.622 -5.295 0.007  C12 EJG 10 
EJG C13 C11 C 0 1 Y N N 41.465 14.342 13.282 -3.270 -3.961 0.004  C13 EJG 11 
EJG N1  N1  N 0 1 N N N 40.880 17.085 8.294  -1.571 1.689  -0.005 N1  EJG 12 
EJG N2  N2  N 0 1 N N N 41.433 20.484 10.908 2.257  -0.296 0.002  N2  EJG 13 
EJG C3  C12 C 0 1 N N N 43.736 17.294 5.288  -5.067 3.536  1.253  C3  EJG 14 
EJG C1  C13 C 0 1 N N N 44.444 15.219 6.703  -5.075 3.534  -1.246 C1  EJG 15 
EJG C2  C14 C 0 1 N N N 43.927 16.680 6.660  -4.346 4.040  0.001  C2  EJG 16 
EJG O1  O1  O 0 1 N N N 42.495 16.614 6.988  -2.981 3.547  -0.002 O1  EJG 17 
EJG O2  O2  O 0 1 N N N 42.106 18.782 7.453  -3.781 1.478  0.002  O2  EJG 18 
EJG S1  S1  S 0 1 Y N N 41.481 15.547 10.441 -2.666 -0.826 -0.000 S1  EJG 19 
EJG C15 C15 C 0 1 Y N N 41.433 18.131 10.447 -0.181 -0.323 -0.001 C15 EJG 20 
EJG C16 C16 C 0 1 N N N 41.067 19.514 10.073 1.099  0.394  -0.002 C16 EJG 21 
EJG O3  O3  O 0 1 N N N 40.512 19.781 8.985  1.115  1.610  -0.007 O3  EJG 22 
EJG C17 C17 C 0 1 N N N 40.967 20.552 12.296 3.536  0.419  -0.000 C17 EJG 23 
EJG C18 C18 C 0 1 N N N 40.170 21.816 12.513 4.685  -0.590 0.005  C18 EJG 24 
EJG C19 C19 C 0 1 Y N N 40.163 22.584 11.212 6.000  0.146  0.003  C19 EJG 25 
EJG C20 C20 C 0 1 Y N N 40.959 23.708 11.048 6.602  0.488  1.199  C20 EJG 26 
EJG C21 C21 C 0 1 Y N N 40.979 24.385 9.835  7.808  1.163  1.198  C21 EJG 27 
EJG C22 C22 C 0 1 Y N N 40.211 23.952 8.781  8.412  1.496  -0.000 C22 EJG 28 
EJG C23 C23 C 0 1 Y N N 39.438 22.826 8.915  7.810  1.154  -1.197 C23 EJG 29 
EJG C24 C24 C 0 1 Y N N 39.402 22.149 10.126 6.607  0.473  -1.195 C24 EJG 30 
EJG H8  H1  H 0 1 N N N 44.925 17.199 8.476  -3.818 5.931  0.888  H8  EJG 31 
EJG H9  H2  H 0 1 N N N 45.742 17.760 6.978  -3.823 5.930  -0.892 H9  EJG 32 
EJG H7  H3  H 0 1 N N N 44.258 18.590 7.556  -5.362 5.940  0.002  H7  EJG 33 
EJG H16 H4  H 0 1 N N N 42.844 18.284 12.177 0.586  -2.368 -0.007 H16 EJG 34 
EJG H13 H7  H 0 1 N N N 41.976 13.824 16.579 -2.924 -7.315 0.008  H13 EJG 35 
EJG H11 H9  H 0 1 N N N 42.556 17.388 14.293 0.106  -4.316 -0.014 H11 EJG 36 
EJG H12 H10 H 0 1 N N N 42.628 16.195 16.448 -0.545 -6.688 -0.009 H12 EJG 37 
EJG H14 H11 H 0 1 N N N 41.172 12.652 14.563 -4.665 -5.577 0.009  H14 EJG 38 
EJG H15 H12 H 0 1 N N N 41.162 13.810 12.392 -4.036 -3.200 0.010  H15 EJG 39 
EJG H10 H13 H 0 1 N N N 40.014 16.742 7.930  -0.798 2.274  -0.007 H10 EJG 40 
EJG H17 H14 H 0 1 N N N 42.051 21.196 10.575 2.244  -1.266 0.005  H17 EJG 41 
EJG H4  H15 H 0 1 N N N 43.368 18.325 5.395  -5.074 2.446  1.254  H4  EJG 42 
EJG H5  H16 H 0 1 N N N 44.697 17.301 4.753  -4.549 3.897  2.141  H5  EJG 43 
EJG H6  H17 H 0 1 N N N 43.004 16.701 4.720  -6.093 3.906  1.255  H6  EJG 44 
EJG H3  H18 H 0 1 N N N 44.539 14.894 7.750  -6.100 3.904  -1.243 H3  EJG 45 
EJG H1  H19 H 0 1 N N N 43.734 14.563 6.178  -4.561 3.893  -2.138 H1  EJG 46 
EJG H2  H20 H 0 1 N N N 45.426 15.163 6.211  -5.082 2.444  -1.245 H2  EJG 47 
EJG H18 H22 H 0 1 N N N 40.332 19.680 12.510 3.602  1.042  -0.893 H18 EJG 48 
EJG H19 H23 H 0 1 N N N 41.835 20.548 12.972 3.601  1.049  0.887  H19 EJG 49 
EJG H21 H24 H 0 1 N N N 40.637 22.422 13.303 4.618  -1.213 0.897  H21 EJG 50 
EJG H20 H25 H 0 1 N N N 39.140 21.564 12.805 4.620  -1.220 -0.883 H20 EJG 51 
EJG H22 H26 H 0 1 N N N 41.567 24.059 11.869 6.130  0.228  2.135  H22 EJG 52 
EJG H23 H27 H 0 1 N N N 41.603 25.259 9.719  8.279  1.431  2.132  H23 EJG 53 
EJG H24 H28 H 0 1 N N N 40.216 24.497 7.849  9.352  2.028  -0.002 H24 EJG 54 
EJG H25 H29 H 0 1 N N N 38.858 22.467 8.078  8.282  1.414  -2.132 H25 EJG 55 
EJG H26 H30 H 0 1 N N N 38.777 21.274 10.229 6.137  0.206  -2.130 H26 EJG 56 
# 
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 
EJG C3  C2  SING N N 1  
EJG C2  C1  SING N N 2  
EJG C2  O1  SING N N 3  
EJG C2  C4  SING N N 4  
EJG O1  C5  SING N N 5  
EJG O2  C5  DOUB N N 6  
EJG C5  N1  SING N N 7  
EJG N1  C6  SING N N 8  
EJG C22 C23 DOUB Y N 9  
EJG C22 C21 SING Y N 10 
EJG C23 C24 SING Y N 11 
EJG O3  C16 DOUB N N 12 
EJG C6  S1  SING Y N 13 
EJG C6  C15 DOUB Y N 14 
EJG C21 C20 DOUB Y N 15 
EJG C16 C15 SING N N 16 
EJG C16 N2  SING N N 17 
EJG C24 C19 DOUB Y N 18 
EJG S1  C7  SING Y N 19 
EJG C15 C14 SING Y N 20 
EJG N2  C17 SING N N 21 
EJG C20 C19 SING Y N 22 
EJG C19 C18 SING N N 23 
EJG C14 C7  DOUB Y N 24 
EJG C7  C8  SING N N 25 
EJG C17 C18 SING N N 26 
EJG C8  C13 DOUB Y N 27 
EJG C8  C9  SING Y N 28 
EJG C13 C12 SING Y N 29 
EJG C9  C10 DOUB Y N 30 
EJG C12 C11 DOUB Y N 31 
EJG C10 C11 SING Y N 32 
EJG C4  H8  SING N N 33 
EJG C4  H9  SING N N 34 
EJG C4  H7  SING N N 35 
EJG C14 H16 SING N N 36 
EJG C11 H13 SING N N 37 
EJG C9  H11 SING N N 38 
EJG C10 H12 SING N N 39 
EJG C12 H14 SING N N 40 
EJG C13 H15 SING N N 41 
EJG N1  H10 SING N N 42 
EJG N2  H17 SING N N 43 
EJG C3  H4  SING N N 44 
EJG C3  H5  SING N N 45 
EJG C3  H6  SING N N 46 
EJG C1  H3  SING N N 47 
EJG C1  H1  SING N N 48 
EJG C1  H2  SING N N 49 
EJG C17 H18 SING N N 50 
EJG C17 H19 SING N N 51 
EJG C18 H21 SING N N 52 
EJG C18 H20 SING N N 53 
EJG C20 H22 SING N N 54 
EJG C21 H23 SING N N 55 
EJG C22 H24 SING N N 56 
EJG C23 H25 SING N N 57 
EJG C24 H26 SING N N 58 
# 
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 
EJG InChI            InChI                1.06  "InChI=1S/C24H26N2O3S/c1-24(2,3)29-23(28)26-22-19(16-20(30-22)18-12-8-5-9-13-18)21(27)25-15-14-17-10-6-4-7-11-17/h4-13,16H,14-15H2,1-3H3,(H,25,27)(H,26,28)" 
EJG InChIKey         InChI                1.06  RNVBPELOZDZKOV-UHFFFAOYSA-N                                                                                                                                  
EJG SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3"                                                                                                           
EJG SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3"                                                                                                           
EJG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCc3ccccc3"                                                                                                         
EJG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NCCc3ccccc3"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           EJG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{tert}-butyl ~{N}-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EJG "Create component"         2022-01-10 PDBE 
EJG "Modify subcomponent list" 2022-01-13 PDBE 
EJG "Other modification"       2022-05-10 PDBE 
EJG "Modify aromatic_flag"     2022-06-01 PDBE 
EJG "Initial release"          2022-08-24 RCSB 
EJG "Modify descriptor"        2022-08-22 RCSB 
# 
