data_DEV
# 
_chem_comp.id                                    DEV 
_chem_comp.name                                  "tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H36 N4 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                        520.686 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEV 
_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        6BDH 
_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 
DEV C16 C1  C 0 1 Y N N -25.415 -21.642 -4.603  -2.606 4.583  -0.811 C16 DEV 1  
DEV C17 C2  C 0 1 Y N N -26.124 -22.159 -3.506  -3.055 5.637  -0.039 C17 DEV 2  
DEV C19 C3  C 0 1 Y N N -25.187 -20.421 -2.128  -3.838 4.095  1.621  C19 DEV 3  
DEV C21 C4  C 0 1 N N N -21.377 -19.623 -5.867  -3.938 0.400  -1.086 C21 DEV 4  
DEV N23 N1  N 0 1 N N N -21.232 -21.012 -6.133  -4.519 -0.641 -0.456 N23 DEV 5  
DEV C24 C5  C 0 1 N N N -19.912 -21.769 -6.454  -5.872 -1.061 -0.831 C24 DEV 6  
DEV C25 C6  C 0 1 Y N N -19.557 -22.110 -7.938  -6.286 -2.236 0.016  C25 DEV 7  
DEV C26 C7  C 0 1 Y N N -18.270 -22.515 -8.286  -6.934 -2.037 1.221  C26 DEV 8  
DEV C01 C8  C 0 1 N N N -23.191 -22.787 -13.287 4.919  1.523  2.768  C01 DEV 9  
DEV C02 C9  C 0 1 N N N -23.929 -21.498 -12.859 5.102  0.006  2.839  C02 DEV 10 
DEV C03 C10 C 0 1 N N N -24.983 -21.290 -13.937 6.421  -0.381 2.167  C03 DEV 11 
DEV C04 C11 C 0 1 N N N -24.557 -21.744 -11.475 5.127  -0.437 4.304  C04 DEV 12 
DEV C06 C12 C 0 1 N N N -23.386 -19.167 -12.144 3.837  -0.363 0.849  C06 DEV 13 
DEV C09 C13 C 0 1 N N S -22.554 -18.229 -9.906  2.657  -0.625 -1.266 C09 DEV 14 
DEV C10 C14 C 0 1 N N N -23.958 -17.751 -9.515  1.196  -0.853 -1.659 C10 DEV 15 
DEV C12 C15 C 0 1 N N N -23.141 -17.755 -6.464  -1.524 -0.091 -1.364 C12 DEV 16 
DEV C13 C16 C 0 1 N N S -22.798 -18.952 -5.522  -2.547 0.832  -0.700 C13 DEV 17 
DEV C15 C17 C 0 1 Y N N -24.578 -20.498 -4.472  -2.774 3.278  -0.367 C15 DEV 18 
DEV C18 C18 C 0 1 Y N N -26.015 -21.547 -2.259  -3.670 5.394  1.176  C18 DEV 19 
DEV C20 C19 C 0 1 Y N N -24.477 -19.896 -3.214  -3.393 3.037  0.854  C20 DEV 20 
DEV C28 C20 C 0 1 Y N N -18.763 -22.718 -10.557 -7.064 -4.305 1.601  C28 DEV 21 
DEV C29 C21 C 0 1 Y N N -20.081 -22.342 -10.325 -6.425 -4.582 0.407  C29 DEV 22 
DEV C30 C22 C 0 1 Y N N -20.453 -22.039 -9.007  -6.026 -3.531 -0.405 C30 DEV 23 
DEV C31 C23 C 0 1 N N N -21.559 -17.152 -9.506  3.558  -1.536 -2.102 C31 DEV 24 
DEV C32 C24 C 0 1 Y N N -20.206 -17.613 -9.315  5.002  -1.226 -1.804 C32 DEV 25 
DEV C33 C25 C 0 1 Y N N -19.416 -17.064 -8.333  5.657  -1.896 -0.788 C33 DEV 26 
DEV C34 C26 C 0 1 Y N N -18.141 -17.522 -8.157  6.982  -1.611 -0.514 C34 DEV 27 
DEV C35 C27 C 0 1 Y N N -17.650 -18.520 -8.949  7.651  -0.656 -1.256 C35 DEV 28 
DEV C36 C28 C 0 1 Y N N -18.419 -19.077 -9.926  6.995  0.015  -2.271 C36 DEV 29 
DEV C37 C29 C 0 1 Y N N -19.693 -18.623 -10.095 5.672  -0.274 -2.549 C37 DEV 30 
DEV N08 N2  N 0 1 N N N -22.416 -18.501 -11.399 2.834  -0.934 0.155  N08 DEV 31 
DEV N14 N3  N 0 1 N N N -23.850 -19.982 -5.601  -2.323 2.210  -1.145 N14 DEV 32 
DEV N27 N4  N 0 1 Y N N -17.872 -22.814 -9.538  -7.299 -3.060 1.967  N27 DEV 33 
DEV O05 O1  O 0 1 N N N -22.983 -20.376 -12.728 4.000  -0.647 2.155  O05 DEV 34 
DEV O07 O2  O 0 1 N N N -24.331 -18.534 -12.598 4.595  0.410  0.296  O07 DEV 35 
DEV O22 O3  O 0 1 N N N -20.383 -18.884 -5.900  -4.535 0.988  -1.962 O22 DEV 36 
DEV S11 S1  S 0 1 N N N -24.382 -18.306 -7.779  0.140  0.329  -0.776 S11 DEV 37 
DEV H1  H1  H 0 1 N N N -25.507 -22.122 -5.566  -2.130 4.774  -1.761 H1  DEV 38 
DEV H2  H2  H 0 1 N N N -26.752 -23.029 -3.629  -2.924 6.652  -0.384 H2  DEV 39 
DEV H3  H3  H 0 1 N N N -25.095 -19.946 -1.162  -4.319 3.909  2.570  H3  DEV 40 
DEV H4  H4  H 0 1 N N N -22.068 -21.561 -6.111  -4.042 -1.111 0.245  H4  DEV 41 
DEV H5  H5  H 0 1 N N N -19.950 -22.723 -5.908  -6.566 -0.236 -0.672 H5  DEV 42 
DEV H6  H6  H 0 1 N N N -19.088 -21.155 -6.062  -5.885 -1.349 -1.883 H6  DEV 43 
DEV H7  H7  H 0 1 N N N -17.539 -22.595 -7.495  -7.144 -1.031 1.554  H7  DEV 44 
DEV H8  H8  H 0 1 N N N -22.401 -23.018 -12.557 3.980  1.799  3.247  H8  DEV 45 
DEV H9  H9  H 0 1 N N N -23.906 -23.622 -13.330 5.747  2.013  3.282  H9  DEV 46 
DEV H10 H10 H 0 1 N N N -22.741 -22.639 -14.280 4.902  1.839  1.725  H10 DEV 47 
DEV H11 H11 H 0 1 N N N -25.564 -20.383 -13.712 7.248  0.109  2.681  H11 DEV 48 
DEV H12 H12 H 0 1 N N N -24.491 -21.177 -14.914 6.551  -1.462 2.217  H12 DEV 49 
DEV H13 H13 H 0 1 N N N -25.656 -22.160 -13.964 6.403  -0.066 1.124  H13 DEV 50 
DEV H14 H14 H 0 1 N N N -23.760 -21.888 -10.731 4.187  -0.161 4.782  H14 DEV 51 
DEV H15 H15 H 0 1 N N N -25.171 -20.876 -11.191 5.257  -1.518 4.354  H15 DEV 52 
DEV H16 H16 H 0 1 N N N -25.189 -22.643 -11.514 5.954  0.053  4.817  H16 DEV 53 
DEV H17 H17 H 0 1 N N N -22.326 -19.151 -9.352  2.924  0.416  -1.448 H17 DEV 54 
DEV H18 H18 H 0 1 N N N -23.992 -16.653 -9.562  1.082  -0.709 -2.734 H18 DEV 55 
DEV H19 H19 H 0 1 N N N -24.692 -18.171 -10.218 0.902  -1.869 -1.396 H19 DEV 56 
DEV H20 H20 H 0 1 N N N -22.222 -17.402 -6.955  -1.749 -1.127 -1.107 H20 DEV 57 
DEV H21 H21 H 0 1 N N N -23.577 -16.937 -5.871  -1.569 0.034  -2.445 H21 DEV 58 
DEV H22 H22 H 0 1 N N N -22.743 -18.570 -4.492  -2.437 0.778  0.383  H22 DEV 59 
DEV H23 H23 H 0 1 N N N -26.558 -21.932 -1.408  -4.019 6.219  1.778  H23 DEV 60 
DEV H24 H24 H 0 1 N N N -23.851 -19.026 -3.080  -3.524 2.023  1.202  H24 DEV 61 
DEV H25 H25 H 0 1 N N N -18.443 -22.937 -11.565 -7.378 -5.118 2.239  H25 DEV 62 
DEV H26 H26 H 0 1 N N N -20.795 -22.285 -11.133 -6.235 -5.603 0.113  H26 DEV 63 
DEV H27 H27 H 0 1 N N N -21.472 -21.739 -8.811  -5.525 -3.717 -1.343 H27 DEV 64 
DEV H28 H28 H 0 1 N N N -21.550 -16.386 -10.295 3.351  -2.578 -1.855 H28 DEV 65 
DEV H29 H29 H 0 1 N N N -21.903 -16.703 -8.563  3.361  -1.368 -3.161 H29 DEV 66 
DEV H30 H30 H 0 1 N N N -19.801 -16.275 -7.704  5.134  -2.643 -0.209 H30 DEV 67 
DEV H31 H31 H 0 1 N N N -17.518 -17.092 -7.387  7.494  -2.135 0.279  H31 DEV 68 
DEV H32 H32 H 0 1 N N N -16.640 -18.872 -8.799  8.686  -0.433 -1.041 H32 DEV 69 
DEV H33 H33 H 0 1 N N N -18.027 -19.863 -10.554 7.518  0.762  -2.850 H33 DEV 70 
DEV H34 H34 H 0 1 N N N -20.314 -19.067 -10.859 5.160  0.250  -3.342 H34 DEV 71 
DEV H35 H35 H 0 1 N N N -21.590 -18.186 -11.866 2.228  -1.551 0.596  H35 DEV 72 
DEV H36 H36 H 0 1 N N N -24.543 -19.611 -6.219  -1.861 2.380  -1.981 H36 DEV 73 
# 
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 
DEV C03 C02 SING N N 1  
DEV C01 C02 SING N N 2  
DEV C02 O05 SING N N 3  
DEV C02 C04 SING N N 4  
DEV O05 C06 SING N N 5  
DEV O07 C06 DOUB N N 6  
DEV C06 N08 SING N N 7  
DEV N08 C09 SING N N 8  
DEV C28 C29 DOUB Y N 9  
DEV C28 N27 SING Y N 10 
DEV C29 C30 SING Y N 11 
DEV C37 C36 DOUB Y N 12 
DEV C37 C32 SING Y N 13 
DEV C36 C35 SING Y N 14 
DEV C09 C10 SING N N 15 
DEV C09 C31 SING N N 16 
DEV N27 C26 DOUB Y N 17 
DEV C10 S11 SING N N 18 
DEV C31 C32 SING N N 19 
DEV C32 C33 DOUB Y N 20 
DEV C30 C25 DOUB Y N 21 
DEV C35 C34 DOUB Y N 22 
DEV C33 C34 SING Y N 23 
DEV C26 C25 SING Y N 24 
DEV C25 C24 SING N N 25 
DEV S11 C12 SING N N 26 
DEV C12 C13 SING N N 27 
DEV C24 N23 SING N N 28 
DEV N23 C21 SING N N 29 
DEV O22 C21 DOUB N N 30 
DEV C21 C13 SING N N 31 
DEV N14 C13 SING N N 32 
DEV N14 C15 SING N N 33 
DEV C16 C15 DOUB Y N 34 
DEV C16 C17 SING Y N 35 
DEV C15 C20 SING Y N 36 
DEV C17 C18 DOUB Y N 37 
DEV C20 C19 DOUB Y N 38 
DEV C18 C19 SING Y N 39 
DEV C16 H1  SING N N 40 
DEV C17 H2  SING N N 41 
DEV C19 H3  SING N N 42 
DEV N23 H4  SING N N 43 
DEV C24 H5  SING N N 44 
DEV C24 H6  SING N N 45 
DEV C26 H7  SING N N 46 
DEV C01 H8  SING N N 47 
DEV C01 H9  SING N N 48 
DEV C01 H10 SING N N 49 
DEV C03 H11 SING N N 50 
DEV C03 H12 SING N N 51 
DEV C03 H13 SING N N 52 
DEV C04 H14 SING N N 53 
DEV C04 H15 SING N N 54 
DEV C04 H16 SING N N 55 
DEV C09 H17 SING N N 56 
DEV C10 H18 SING N N 57 
DEV C10 H19 SING N N 58 
DEV C12 H20 SING N N 59 
DEV C12 H21 SING N N 60 
DEV C13 H22 SING N N 61 
DEV C18 H23 SING N N 62 
DEV C20 H24 SING N N 63 
DEV C28 H25 SING N N 64 
DEV C29 H26 SING N N 65 
DEV C30 H27 SING N N 66 
DEV C31 H28 SING N N 67 
DEV C31 H29 SING N N 68 
DEV C33 H30 SING N N 69 
DEV C34 H31 SING N N 70 
DEV C35 H32 SING N N 71 
DEV C36 H33 SING N N 72 
DEV C37 H34 SING N N 73 
DEV N08 H35 SING N N 74 
DEV N14 H36 SING N N 75 
# 
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 
DEV SMILES           ACDLabs              12.01 "c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3ccccc3)NC(OC(C)(C)C)=O"                                                                                                                                                
DEV InChI            InChI                1.03  "InChI=1S/C29H36N4O3S/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)20-37-21-26(32-24-14-8-5-9-15-24)27(34)31-19-23-13-10-16-30-18-23/h4-16,18,25-26,32H,17,19-21H2,1-3H3,(H,31,34)(H,33,35)/t25-,26+/m0/s1" 
DEV InChIKey         InChI                1.03  CVZKJZYGCLDJTJ-IZZNHLLZSA-N                                                                                                                                                                                  
DEV SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3"                                                                                                                                         
DEV SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3"                                                                                                                                            
DEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSC[C@H](C(=O)NCc2cccnc2)Nc3ccccc3"                                                                                                                                         
DEV SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)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 
DEV "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate"                   
DEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenyl-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 
DEV "Create component" 2017-10-25 RCSB 
DEV "Initial release"  2017-12-13 RCSB 
# 
