data_DEJ
# 
_chem_comp.id                                    DEJ 
_chem_comp.name                                  "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H39 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-25 
_chem_comp.pdbx_modified_date                    2017-12-08 
_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                        525.706 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEJ 
_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        6BDI 
_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 
DEJ C01 C1  C 0 1 N N N -23.336 -19.441 -9.284  -3.010 -4.479 2.042  C01 DEJ 1  
DEJ C02 C2  C 0 1 N N N -24.119 -18.211 -8.729  -3.062 -2.951 2.104  C02 DEJ 2  
DEJ C03 C3  C 0 1 N N N -24.215 -17.199 -9.863  -2.270 -2.463 3.319  C03 DEJ 3  
DEJ C05 C4  C 0 1 N N R -21.925 -17.490 -7.609  -3.013 -1.052 0.604  C05 DEJ 4  
DEJ C06 C5  C 0 1 N N N -21.311 -16.090 -7.389  -2.007 -0.262 -0.237 C06 DEJ 5  
DEJ C08 C6  C 0 1 N N N -19.095 -17.681 -9.030  0.552  0.955  -0.414 C08 DEJ 6  
DEJ C09 C7  C 0 1 N N S -19.578 -17.905 -10.506 1.885  1.277  0.265  C09 DEJ 7  
DEJ C10 C8  C 0 1 N N N -20.841 -17.033 -10.835 2.722  2.169  -0.653 C10 DEJ 8  
DEJ C11 C9  C 0 1 Y N N -20.893 -16.273 -12.106 3.980  2.587  0.063  C11 DEJ 9  
DEJ C12 C10 C 0 1 Y N N -19.999 -16.489 -13.175 4.168  3.725  0.750  C12 DEJ 10 
DEJ C14 C11 C 0 1 Y N N -21.397 -14.793 -13.849 6.112  2.609  0.913  C14 DEJ 11 
DEJ C15 C12 C 0 1 Y N N -21.790 -15.177 -12.548 5.229  1.825  0.148  C15 DEJ 12 
DEJ C16 C13 C 0 1 Y N N -22.890 -14.456 -12.003 5.648  0.590  -0.350 C16 DEJ 13 
DEJ C17 C14 C 0 1 Y N N -23.535 -13.438 -12.719 6.914  0.148  -0.091 C17 DEJ 14 
DEJ C18 C15 C 0 1 Y N N -23.106 -13.093 -14.019 7.789  0.918  0.664  C18 DEJ 15 
DEJ C19 C16 C 0 1 Y N N -22.040 -13.765 -14.594 7.397  2.139  1.165  C19 DEJ 16 
DEJ C21 C17 C 0 1 N N N -20.465 -19.893 -11.946 2.953  -0.780 -0.489 C21 DEJ 17 
DEJ C24 C18 C 0 1 N N N -22.493 -21.199 -12.897 3.955  -2.749 -1.392 C24 DEJ 18 
DEJ C25 C19 C 0 1 N N N -23.805 -21.779 -12.325 4.842  -1.952 -2.351 C25 DEJ 19 
DEJ C26 C20 C 0 1 N N N -21.760 -22.383 -13.598 2.672  -3.167 -2.112 C26 DEJ 20 
DEJ C27 C21 C 0 1 N N N -22.847 -20.084 -13.894 4.706  -3.996 -0.920 C27 DEJ 21 
DEJ C28 C22 C 0 1 N N N -21.239 -18.578 -6.732  -4.310 -1.178 -0.152 C28 DEJ 22 
DEJ C31 C23 C 0 1 N N N -20.353 -21.053 -6.884  -6.453 -0.281 -0.886 C31 DEJ 23 
DEJ C32 C24 C 0 1 Y N N -19.951 -21.749 -8.155  -7.253 0.987  -0.726 C32 DEJ 24 
DEJ C33 C25 C 0 1 Y N N -20.862 -22.111 -9.119  -7.102 2.031  -1.625 C33 DEJ 25 
DEJ C34 C26 C 0 1 Y N N -20.510 -22.716 -10.302 -7.859 3.178  -1.438 C34 DEJ 26 
DEJ C35 C27 C 0 1 Y N N -19.166 -22.943 -10.541 -8.732 3.241  -0.369 C35 DEJ 27 
DEJ C37 C28 C 0 1 Y N N -18.652 -22.003 -8.486  -8.151 1.120  0.317  C37 DEJ 28 
DEJ N04 N1  N 0 1 N N N -23.445 -17.584 -7.460  -2.475 -2.391 0.880  N04 DEJ 29 
DEJ N13 N2  N 0 1 Y N N -20.301 -15.590 -14.242 5.436  3.757  1.263  N13 DEJ 30 
DEJ N20 N3  N 0 1 N N N -19.822 -19.342 -10.774 2.611  0.032  0.531  N20 DEJ 31 
DEJ N30 N4  N 0 1 N N N -20.962 -19.814 -7.295  -5.192 -0.159 -0.152 N30 DEJ 32 
DEJ N36 N5  N 0 1 Y N N -18.267 -22.607 -9.627  -8.849 2.228  0.468  N36 DEJ 33 
DEJ O22 O1  O 0 1 N N N -19.688 -20.430 -12.772 2.659  -0.479 -1.630 O22 DEJ 34 
DEJ O23 O2  O 0 1 N N N -21.716 -20.554 -11.825 3.620  -1.923 -0.245 O23 DEJ 35 
DEJ O29 O3  O 0 1 N N N -20.923 -18.267 -5.554  -4.561 -2.196 -0.762 O29 DEJ 36 
DEJ S07 S1  S 0 1 N N N -19.660 -16.025 -8.260  -0.500 0.021  0.732  S07 DEJ 37 
DEJ H1  H1  H 0 1 N N N -23.241 -20.202 -8.496  -1.973 -4.804 1.954  H1  DEJ 38 
DEJ H2  H2  H 0 1 N N N -23.880 -19.866 -10.140 -3.445 -4.895 2.951  H2  DEJ 39 
DEJ H3  H3  H 0 1 N N N -22.334 -19.122 -9.608  -3.573 -4.827 1.176  H3  DEJ 40 
DEJ H4  H4  H 0 1 N N N -25.133 -18.538 -8.456  -4.099 -2.627 2.192  H4  DEJ 41 
DEJ H5  H5  H 0 1 N N N -24.762 -16.310 -9.516  -2.379 -1.383 3.413  H5  DEJ 42 
DEJ H6  H6  H 0 1 N N N -23.203 -16.906 -10.180 -2.651 -2.946 4.219  H6  DEJ 43 
DEJ H7  H7  H 0 1 N N N -24.749 -17.650 -10.712 -1.217 -2.713 3.191  H7  DEJ 44 
DEJ H8  H8  H 0 1 N N N -21.702 -17.759 -8.652  -3.189 -0.530 1.544  H8  DEJ 45 
DEJ H9  H9  H 0 1 N N N -21.170 -15.911 -6.313  -1.761 -0.828 -1.135 H9  DEJ 46 
DEJ H10 H10 H 0 1 N N N -21.980 -15.322 -7.804  -2.443 0.696  -0.519 H10 DEJ 47 
DEJ H11 H11 H 0 1 N N N -19.488 -18.501 -8.411  0.052  1.883  -0.692 H11 DEJ 48 
DEJ H12 H12 H 0 1 N N N -17.995 -17.708 -9.019  0.734  0.358  -1.308 H12 DEJ 49 
DEJ H13 H13 H 0 1 N N N -18.768 -17.565 -11.168 1.698  1.796  1.205  H13 DEJ 50 
DEJ H14 H14 H 0 1 N N N -20.945 -16.301 -10.020 2.984  1.618  -1.556 H14 DEJ 51 
DEJ H15 H15 H 0 1 N N N -21.707 -17.711 -10.832 2.147  3.055  -0.923 H15 DEJ 52 
DEJ H16 H16 H 0 1 N N N -19.207 -17.223 -13.185 3.428  4.501  0.879  H16 DEJ 53 
DEJ H17 H17 H 0 1 N N N -23.237 -14.700 -11.010 4.972  -0.015 -0.938 H17 DEJ 54 
DEJ H18 H18 H 0 1 N N N -24.367 -12.913 -12.273 7.237  -0.808 -0.476 H18 DEJ 55 
DEJ H19 H19 H 0 1 N N N -23.608 -12.307 -14.564 8.787  0.554  0.861  H19 DEJ 56 
DEJ H20 H20 H 0 1 N N N -21.703 -13.514 -15.589 8.085  2.731  1.750  H20 DEJ 57 
DEJ H21 H21 H 0 1 N N N -23.571 -22.580 -11.608 5.756  -1.654 -1.838 H21 DEJ 58 
DEJ H22 H22 H 0 1 N N N -24.366 -20.982 -11.814 5.094  -2.572 -3.212 H22 DEJ 59 
DEJ H23 H23 H 0 1 N N N -24.413 -22.188 -13.145 4.308  -1.064 -2.687 H23 DEJ 60 
DEJ H24 H24 H 0 1 N N N -21.523 -23.159 -12.856 2.924  -3.787 -2.972 H24 DEJ 61 
DEJ H25 H25 H 0 1 N N N -22.410 -22.807 -14.377 2.040  -3.734 -1.428 H25 DEJ 62 
DEJ H26 H26 H 0 1 N N N -20.829 -22.018 -14.056 2.137  -2.278 -2.448 H26 DEJ 63 
DEJ H27 H27 H 0 1 N N N -23.361 -19.268 -13.365 5.620  -3.698 -0.407 H27 DEJ 64 
DEJ H28 H28 H 0 1 N N N -21.926 -19.698 -14.355 4.074  -4.563 -0.237 H28 DEJ 65 
DEJ H29 H29 H 0 1 N N N -23.507 -20.487 -14.676 4.957  -4.615 -1.781 H29 DEJ 66 
DEJ H30 H30 H 0 1 N N N -21.073 -21.666 -6.322  -7.023 -1.122 -0.493 H30 DEJ 67 
DEJ H31 H31 H 0 1 N N N -19.470 -20.857 -6.258  -6.244 -0.446 -1.943 H31 DEJ 68 
DEJ H32 H32 H 0 1 N N N -21.907 -21.910 -8.938  -6.411 1.953  -2.451 H32 DEJ 69 
DEJ H33 H33 H 0 1 N N N -21.260 -23.006 -11.023 -7.766 4.011  -2.119 H33 DEJ 70 
DEJ H34 H34 H 0 1 N N N -18.850 -23.393 -11.471 -9.325 4.131  -0.216 H34 DEJ 71 
DEJ H35 H35 H 0 1 N N N -17.884 -21.701 -7.789  -8.278 0.310  1.019  H35 DEJ 72 
DEJ H36 H36 H 0 1 N N N -23.813 -16.665 -7.319  -1.468 -2.371 0.938  H36 DEJ 73 
DEJ H38 H38 H 0 1 N N N -19.819 -15.535 -15.117 5.805  4.480  1.794  H38 DEJ 74 
DEJ H39 H39 H 0 1 N N N -19.513 -19.991 -10.079 2.845  -0.207 1.441  H39 DEJ 75 
DEJ H40 H40 H 0 1 N N N -21.269 -19.857 -8.246  -4.992 0.656  0.336  H40 DEJ 76 
# 
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 
DEJ C19 C18 DOUB Y N 1  
DEJ C19 C14 SING Y N 2  
DEJ N13 C14 SING Y N 3  
DEJ N13 C12 SING Y N 4  
DEJ C18 C17 SING Y N 5  
DEJ C27 C24 SING N N 6  
DEJ C14 C15 DOUB Y N 7  
DEJ C26 C24 SING N N 8  
DEJ C12 C11 DOUB Y N 9  
DEJ C24 C25 SING N N 10 
DEJ C24 O23 SING N N 11 
DEJ O22 C21 DOUB N N 12 
DEJ C17 C16 DOUB Y N 13 
DEJ C15 C11 SING Y N 14 
DEJ C15 C16 SING Y N 15 
DEJ C11 C10 SING N N 16 
DEJ C21 O23 SING N N 17 
DEJ C21 N20 SING N N 18 
DEJ C10 C09 SING N N 19 
DEJ N20 C09 SING N N 20 
DEJ C35 C34 DOUB Y N 21 
DEJ C35 N36 SING Y N 22 
DEJ C09 C08 SING N N 23 
DEJ C34 C33 SING Y N 24 
DEJ C03 C02 SING N N 25 
DEJ N36 C37 DOUB Y N 26 
DEJ C01 C02 SING N N 27 
DEJ C33 C32 DOUB Y N 28 
DEJ C08 S07 SING N N 29 
DEJ C02 N04 SING N N 30 
DEJ C37 C32 SING Y N 31 
DEJ S07 C06 SING N N 32 
DEJ C32 C31 SING N N 33 
DEJ C05 N04 SING N N 34 
DEJ C05 C06 SING N N 35 
DEJ C05 C28 SING N N 36 
DEJ N30 C31 SING N N 37 
DEJ N30 C28 SING N N 38 
DEJ C28 O29 DOUB N N 39 
DEJ C01 H1  SING N N 40 
DEJ C01 H2  SING N N 41 
DEJ C01 H3  SING N N 42 
DEJ C02 H4  SING N N 43 
DEJ C03 H5  SING N N 44 
DEJ C03 H6  SING N N 45 
DEJ C03 H7  SING N N 46 
DEJ C05 H8  SING N N 47 
DEJ C06 H9  SING N N 48 
DEJ C06 H10 SING N N 49 
DEJ C08 H11 SING N N 50 
DEJ C08 H12 SING N N 51 
DEJ C09 H13 SING N N 52 
DEJ C10 H14 SING N N 53 
DEJ C10 H15 SING N N 54 
DEJ C12 H16 SING N N 55 
DEJ C16 H17 SING N N 56 
DEJ C17 H18 SING N N 57 
DEJ C18 H19 SING N N 58 
DEJ C19 H20 SING N N 59 
DEJ C25 H21 SING N N 60 
DEJ C25 H22 SING N N 61 
DEJ C25 H23 SING N N 62 
DEJ C26 H24 SING N N 63 
DEJ C26 H25 SING N N 64 
DEJ C26 H26 SING N N 65 
DEJ C27 H27 SING N N 66 
DEJ C27 H28 SING N N 67 
DEJ C27 H29 SING N N 68 
DEJ C31 H30 SING N N 69 
DEJ C31 H31 SING N N 70 
DEJ C33 H32 SING N N 71 
DEJ C34 H33 SING N N 72 
DEJ C35 H34 SING N N 73 
DEJ C37 H35 SING N N 74 
DEJ N04 H36 SING N N 75 
DEJ N13 H38 SING N N 76 
DEJ N20 H39 SING N N 77 
DEJ N30 H40 SING N N 78 
# 
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 
DEJ SMILES           ACDLabs              12.01 "CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=O)C(=O)NCc3cccnc3)C" 
DEJ InChI            InChI                1.03  
"InChI=1S/C28H39N5O3S/c1-19(2)32-25(26(34)31-15-20-9-8-12-29-14-20)18-37-17-22(33-27(35)36-28(3,4)5)13-21-16-30-24-11-7-6-10-23(21)24/h6-12,14,16,19,22,25,30,32H,13,15,17-18H2,1-5H3,(H,31,34)(H,33,35)/t22-,25-/m0/s1" 
DEJ InChIKey         InChI                1.03  DBOABZUTUVHXIF-DHLKQENFSA-N 
DEJ SMILES_CANONICAL CACTVS               3.385 "CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" 
DEJ SMILES           CACTVS               3.385 "CC(C)N[CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" 
DEJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" 
DEJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)NC(CSCC(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3" 
# 
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 
DEJ "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate"                     
DEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-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 
DEJ "Create component" 2017-10-25 RCSB 
DEJ "Initial release"  2017-12-13 RCSB 
# 
