data_DJ1
# 
_chem_comp.id                                    DJ1 
_chem_comp.name                                  "tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H41 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                        551.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DJ1 
_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        6BDK 
_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 
DJ1 C15 C1  C 0 1 N N N -15.861 -35.541 -6.452  -2.862 2.752  -1.422 C15 DJ1 1  
DJ1 C17 C2  C 0 1 N N N -14.465 -33.580 -7.069  -2.835 5.094  -2.208 C17 DJ1 2  
DJ1 C20 C3  C 0 1 N N N -17.912 -32.943 -6.619  -4.095 0.573  0.511  C20 DJ1 3  
DJ1 C12 C4  C 0 1 N N N -19.271 -34.879 -7.545  -1.770 -0.283 0.402  C12 DJ1 4  
DJ1 N14 N1  N 0 1 N N N -17.302 -35.398 -6.322  -2.302 2.006  -0.287 N14 DJ1 5  
DJ1 C16 C5  C 0 1 N N N -15.091 -34.319 -5.854  -1.928 3.914  -1.818 C16 DJ1 6  
DJ1 C18 C6  C 0 1 N N N -14.376 -34.528 -8.200  -4.289 4.608  -2.036 C18 DJ1 7  
DJ1 C19 C7  C 0 1 N N N -15.490 -35.631 -7.929  -4.184 3.450  -1.013 C19 DJ1 8  
DJ1 C01 C8  C 0 1 N N N -16.252 -30.816 -13.703 4.800  2.033  2.540  C01 DJ1 9  
DJ1 C02 C9  C 0 1 N N N -17.075 -29.728 -13.000 3.774  2.691  1.615  C02 DJ1 10 
DJ1 C03 C10 C 0 1 N N N -16.148 -28.694 -12.362 2.434  2.812  2.345  C03 DJ1 11 
DJ1 C04 C11 C 0 1 N N N -17.940 -28.996 -14.039 4.266  4.084  1.217  C04 DJ1 12 
DJ1 C06 C12 C 0 1 N N N -17.650 -31.644 -11.670 3.107  0.640  0.595  C06 DJ1 13 
DJ1 C09 C13 C 0 1 N N S -19.162 -33.534 -11.168 2.218  -1.445 -0.301 C09 DJ1 14 
DJ1 C10 C14 C 0 1 N N N -19.348 -32.893 -9.816  0.896  -1.258 0.447  C10 DJ1 15 
DJ1 C13 C15 C 0 1 N N R -17.851 -34.394 -7.262  -2.804 0.626  -0.266 C13 DJ1 16 
DJ1 C23 C16 C 0 1 N N N -18.090 -30.429 -7.031  -6.210 -0.498 1.074  C23 DJ1 17 
DJ1 C24 C17 C 0 1 Y N N -18.715 -29.632 -8.135  -6.985 -1.728 0.677  C24 DJ1 18 
DJ1 C25 C18 C 0 1 Y N N -18.020 -29.081 -9.190  -6.801 -2.923 1.356  C25 DJ1 19 
DJ1 C26 C19 C 0 1 Y N N -18.640 -28.390 -10.205 -7.535 -4.029 0.956  C26 DJ1 20 
DJ1 C27 C20 C 0 1 Y N N -20.002 -28.259 -10.203 -8.420 -3.905 -0.098 C27 DJ1 21 
DJ1 C29 C21 C 0 1 Y N N -20.065 -29.458 -8.226  -7.892 -1.679 -0.365 C29 DJ1 22 
DJ1 C30 C22 C 0 1 N N N -18.192 -34.811 -10.964 3.134  -2.368 0.506  C30 DJ1 23 
DJ1 C31 C23 C 0 1 Y N N -17.651 -35.461 -12.251 4.384  -2.651 -0.286 C31 DJ1 24 
DJ1 C32 C24 C 0 1 Y N N -17.990 -35.106 -13.532 4.605  -3.712 -1.078 C32 DJ1 25 
DJ1 C34 C25 C 0 1 Y N N -16.510 -36.806 -13.799 6.481  -2.481 -1.201 C34 DJ1 26 
DJ1 C35 C26 C 0 1 Y N N -16.692 -36.567 -12.366 5.588  -1.817 -0.341 C35 DJ1 27 
DJ1 C36 C27 C 0 1 Y N N -15.939 -37.415 -11.503 5.960  -0.610 0.253  C36 DJ1 28 
DJ1 C37 C28 C 0 1 Y N N -15.073 -38.418 -11.962 7.192  -0.078 -0.006 C37 DJ1 29 
DJ1 C38 C29 C 0 1 Y N N -14.920 -38.623 -13.364 8.076  -0.729 -0.854 C38 DJ1 30 
DJ1 C39 C30 C 0 1 Y N N -15.635 -37.822 -14.259 7.730  -1.921 -1.451 C39 DJ1 31 
DJ1 N08 N2  N 0 1 N N N -18.622 -32.578 -12.089 2.868  -0.144 -0.476 N08 DJ1 32 
DJ1 N22 N3  N 0 1 N N N -17.988 -31.801 -7.481  -4.955 -0.447 0.319  N22 DJ1 33 
DJ1 N28 N4  N 0 1 Y N N -20.666 -28.785 -9.206  -8.569 -2.752 -0.722 N28 DJ1 34 
DJ1 N33 N5  N 0 1 Y N N -17.325 -35.877 -14.438 5.853  -3.628 -1.632 N33 DJ1 35 
DJ1 O05 O1  O 0 1 N N N -17.948 -30.342 -12.084 3.605  1.879  0.424  O05 DJ1 36 
DJ1 O07 O2  O 0 1 N N N -16.762 -31.864 -10.855 2.873  0.228  1.713  O07 DJ1 37 
DJ1 O21 O3  O 0 1 N N N -17.873 -32.757 -5.458  -4.360 1.448  1.308  O21 DJ1 38 
DJ1 S11 S1  S 0 1 N N N -20.174 -34.153 -8.921  -0.236 -0.266 -0.565 S11 DJ1 39 
DJ1 H1  H1  H 0 1 N N N -15.524 -36.454 -5.939  -3.026 2.088  -2.271 H1  DJ1 40 
DJ1 H2  H2  H 0 1 N N N -13.459 -33.220 -6.806  -2.646 5.944  -1.552 H2  DJ1 41 
DJ1 H3  H3  H 0 1 N N N -15.098 -32.726 -7.350  -2.656 5.376  -3.246 H3  DJ1 42 
DJ1 H4  H4  H 0 1 N N N -19.863 -34.695 -6.636  -1.568 0.077  1.411  H4  DJ1 43 
DJ1 H5  H5  H 0 1 N N N -17.514 -35.114 -5.387  -2.496 2.475  0.585  H5  DJ1 44 
DJ1 H7  H7  H 0 1 N N N -14.304 -34.661 -5.166  -1.298 4.192  -0.973 H7  DJ1 45 
DJ1 H8  H8  H 0 1 N N N -15.784 -33.655 -5.317  -1.309 3.623  -2.666 H8  DJ1 46 
DJ1 H9  H9  H 0 1 N N N -13.379 -34.991 -8.234  -4.915 5.409  -1.642 H9  DJ1 47 
DJ1 H10 H10 H 0 1 N N N -14.573 -34.010 -9.150  -4.685 4.245  -2.984 H10 DJ1 48 
DJ1 H11 H11 H 0 1 N N N -16.375 -35.435 -8.553  -5.028 2.767  -1.114 H11 DJ1 49 
DJ1 H12 H12 H 0 1 N N N -15.094 -36.631 -8.158  -4.118 3.837  0.004  H12 DJ1 50 
DJ1 H13 H13 H 0 1 N N N -15.631 -31.343 -12.963 4.450  1.041  2.823  H13 DJ1 51 
DJ1 H14 H14 H 0 1 N N N -16.931 -31.533 -14.189 5.755  1.947  2.020  H14 DJ1 52 
DJ1 H15 H15 H 0 1 N N N -15.604 -30.353 -14.462 4.927  2.643  3.434  H15 DJ1 53 
DJ1 H16 H16 H 0 1 N N N -15.512 -29.185 -11.611 2.533  3.515  3.172  H16 DJ1 54 
DJ1 H17 H17 H 0 1 N N N -15.514 -28.241 -13.139 1.675  3.172  1.651  H17 DJ1 55 
DJ1 H18 H18 H 0 1 N N N -16.750 -27.911 -11.878 2.141  1.836  2.730  H18 DJ1 56 
DJ1 H19 H19 H 0 1 N N N -18.532 -28.215 -13.539 5.220  3.998  0.698  H19 DJ1 57 
DJ1 H20 H20 H 0 1 N N N -17.290 -28.535 -14.797 3.535  4.553  0.559  H20 DJ1 58 
DJ1 H21 H21 H 0 1 N N N -18.617 -29.715 -14.524 4.393  4.694  2.112  H21 DJ1 59 
DJ1 H22 H22 H 0 1 N N N -20.133 -33.903 -11.529 2.023  -1.888 -1.277 H22 DJ1 60 
DJ1 H23 H23 H 0 1 N N N -18.380 -32.645 -9.355  0.449  -2.232 0.643  H23 DJ1 61 
DJ1 H24 H24 H 0 1 N N N -19.964 -31.984 -9.887  1.082  -0.747 1.391  H24 DJ1 62 
DJ1 H25 H25 H 0 1 N N N -17.265 -34.361 -8.192  -2.980 0.287  -1.287 H25 DJ1 63 
DJ1 H26 H26 H 0 1 N N N -17.089 -30.034 -6.804  -6.802 0.390  0.855  H26 DJ1 64 
DJ1 H27 H27 H 0 1 N N N -18.718 -30.376 -6.129  -5.991 -0.535 2.141  H27 DJ1 65 
DJ1 H28 H28 H 0 1 N N N -16.947 -29.196 -9.221  -6.102 -2.991 2.176  H28 DJ1 66 
DJ1 H29 H29 H 0 1 N N N -18.054 -27.953 -11.000 -7.417 -4.976 1.462  H29 DJ1 67 
DJ1 H30 H30 H 0 1 N N N -20.513 -27.738 -10.999 -8.995 -4.762 -0.416 H30 DJ1 68 
DJ1 H31 H31 H 0 1 N N N -20.685 -29.893 -7.456  -8.044 -0.751 -0.896 H31 DJ1 69 
DJ1 H32 H32 H 0 1 N N N -18.756 -35.577 -10.412 3.400  -1.885 1.446  H32 DJ1 70 
DJ1 H33 H33 H 0 1 N N N -17.330 -34.486 -10.363 2.615  -3.304 0.712  H33 DJ1 71 
DJ1 H34 H34 H 0 1 N N N -18.688 -34.323 -13.788 3.902  -4.512 -1.253 H34 DJ1 72 
DJ1 H35 H35 H 0 1 N N N -16.041 -37.278 -10.437 5.276  -0.098 0.914  H35 DJ1 73 
DJ1 H36 H36 H 0 1 N N N -14.527 -39.030 -11.259 7.479  0.856  0.454  H36 DJ1 74 
DJ1 H37 H37 H 0 1 N N N -14.257 -39.392 -13.732 9.046  -0.295 -1.050 H37 DJ1 75 
DJ1 H38 H38 H 0 1 N N N -15.519 -37.980 -15.321 8.426  -2.420 -2.109 H38 DJ1 76 
DJ1 H39 H39 H 0 1 N N N -18.937 -32.573 -13.038 3.127  0.154  -1.362 H39 DJ1 77 
DJ1 H40 H40 H 0 1 N N N -17.969 -31.964 -8.467  -4.744 -1.147 -0.318 H40 DJ1 78 
DJ1 H41 H41 H 0 1 N N N -17.411 -35.787 -15.430 6.239  -4.280 -2.238 H41 DJ1 79 
DJ1 H42 H42 H 0 1 N N N -19.212 -35.961 -7.732  -2.158 -1.300 0.451  H42 DJ1 80 
# 
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 
DJ1 N33 C34 SING Y N 1  
DJ1 N33 C32 SING Y N 2  
DJ1 C39 C34 DOUB Y N 3  
DJ1 C39 C38 SING Y N 4  
DJ1 C04 C02 SING N N 5  
DJ1 C34 C35 SING Y N 6  
DJ1 C01 C02 SING N N 7  
DJ1 C32 C31 DOUB Y N 8  
DJ1 C38 C37 DOUB Y N 9  
DJ1 C02 C03 SING N N 10 
DJ1 C02 O05 SING N N 11 
DJ1 C35 C31 SING Y N 12 
DJ1 C35 C36 DOUB Y N 13 
DJ1 C31 C30 SING N N 14 
DJ1 N08 C06 SING N N 15 
DJ1 N08 C09 SING N N 16 
DJ1 O05 C06 SING N N 17 
DJ1 C37 C36 SING Y N 18 
DJ1 C06 O07 DOUB N N 19 
DJ1 C09 C30 SING N N 20 
DJ1 C09 C10 SING N N 21 
DJ1 C26 C27 DOUB Y N 22 
DJ1 C26 C25 SING Y N 23 
DJ1 C27 N28 SING Y N 24 
DJ1 C10 S11 SING N N 25 
DJ1 N28 C29 DOUB Y N 26 
DJ1 C25 C24 DOUB Y N 27 
DJ1 S11 C12 SING N N 28 
DJ1 C29 C24 SING Y N 29 
DJ1 C18 C19 SING N N 30 
DJ1 C18 C17 SING N N 31 
DJ1 C24 C23 SING N N 32 
DJ1 C19 C15 SING N N 33 
DJ1 C12 C13 SING N N 34 
DJ1 N22 C23 SING N N 35 
DJ1 N22 C20 SING N N 36 
DJ1 C13 C20 SING N N 37 
DJ1 C13 N14 SING N N 38 
DJ1 C17 C16 SING N N 39 
DJ1 C20 O21 DOUB N N 40 
DJ1 C15 N14 SING N N 41 
DJ1 C15 C16 SING N N 42 
DJ1 C15 H1  SING N N 43 
DJ1 C17 H2  SING N N 44 
DJ1 C17 H3  SING N N 45 
DJ1 C12 H4  SING N N 46 
DJ1 N14 H5  SING N N 47 
DJ1 C16 H7  SING N N 48 
DJ1 C16 H8  SING N N 49 
DJ1 C18 H9  SING N N 50 
DJ1 C18 H10 SING N N 51 
DJ1 C19 H11 SING N N 52 
DJ1 C19 H12 SING N N 53 
DJ1 C01 H13 SING N N 54 
DJ1 C01 H14 SING N N 55 
DJ1 C01 H15 SING N N 56 
DJ1 C03 H16 SING N N 57 
DJ1 C03 H17 SING N N 58 
DJ1 C03 H18 SING N N 59 
DJ1 C04 H19 SING N N 60 
DJ1 C04 H20 SING N N 61 
DJ1 C04 H21 SING N N 62 
DJ1 C09 H22 SING N N 63 
DJ1 C10 H23 SING N N 64 
DJ1 C10 H24 SING N N 65 
DJ1 C13 H25 SING N N 66 
DJ1 C23 H26 SING N N 67 
DJ1 C23 H27 SING N N 68 
DJ1 C25 H28 SING N N 69 
DJ1 C26 H29 SING N N 70 
DJ1 C27 H30 SING N N 71 
DJ1 C29 H31 SING N N 72 
DJ1 C30 H32 SING N N 73 
DJ1 C30 H33 SING N N 74 
DJ1 C32 H34 SING N N 75 
DJ1 C36 H35 SING N N 76 
DJ1 C37 H36 SING N N 77 
DJ1 C38 H37 SING N N 78 
DJ1 C39 H38 SING N N 79 
DJ1 N08 H39 SING N N 80 
DJ1 N22 H40 SING N N 81 
DJ1 N33 H41 SING N N 82 
DJ1 C12 H42 SING N N 83 
# 
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 
DJ1 SMILES           ACDLabs              12.01 "C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cnc3c2cccc3)NC(=O)OC(C)(C)C)CCCC4" 
DJ1 InChI            InChI                1.03  
"InChI=1S/C30H41N5O3S/c1-30(2,3)38-29(37)35-24(15-22-18-32-26-13-7-6-12-25(22)26)19-39-20-27(34-23-10-4-5-11-23)28(36)33-17-21-9-8-14-31-16-21/h6-9,12-14,16,18,23-24,27,32,34H,4-5,10-11,15,17,19-20H2,1-3H3,(H,33,36)(H,35,37)/t24-,27-/m0/s1" 
DJ1 InChIKey         InChI                1.03  AQDOXNFDADPPBW-IGKIAQTJSA-N 
DJ1 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34" 
DJ1 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34" 
DJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)NC4CCCC4" 
DJ1 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)NC4CCCC4" 
# 
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 
DJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate"                      
DJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-2-(cyclopentylamino)-3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-(1~{H}-indol-3-yl)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 
DJ1 "Create component" 2017-10-25 RCSB 
DJ1 "Initial release"  2017-12-13 RCSB 
# 
