data_NH0
# 
_chem_comp.id                                    NH0 
_chem_comp.name                                  "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H37 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                     2022-04-04 
_chem_comp.pdbx_modified_date                    2022-07-22 
_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                        519.698 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NH0 
_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        7UF9 
_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 
NH0 C10 C1  C 0 1 N N N -14.058 -33.635 -7.652  1.974  1.051  -0.079 C10 NH0 1  
NH0 C13 C2  C 0 1 N N N -14.422 -30.298 -4.887  -0.992 2.444  0.057  C13 NH0 2  
NH0 C15 C3  C 0 1 Y N N -14.260 -31.760 -2.773  -3.391 3.083  -0.265 C15 NH0 3  
NH0 C17 C4  C 0 1 Y N N -12.264 -32.973 -2.168  -4.269 3.580  -2.436 C17 NH0 4  
NH0 C20 C5  C 0 1 N N N -16.501 -30.798 -6.334  -2.069 0.312  0.725  C20 NH0 5  
NH0 C24 C6  C 0 1 N N N -16.612 -28.709 -9.512  -5.482 -0.664 -0.383 C24 NH0 6  
NH0 C26 C7  C 0 1 Y N N -18.816 -28.271 -10.811 -7.661 -0.468 0.860  C26 NH0 7  
NH0 C01 C8  C 0 1 N N N -13.491 -37.497 -10.701 5.047  -2.991 -2.277 C01 NH0 8  
NH0 C02 C9  C 0 1 N N N -14.921 -37.956 -11.004 3.913  -3.507 -1.388 C02 NH0 9  
NH0 C03 C10 C 0 1 N N N -15.004 -38.416 -12.488 2.585  -3.393 -2.139 C03 NH0 10 
NH0 C04 C11 C 0 1 N N N -15.318 -39.141 -10.109 4.173  -4.972 -1.031 C04 NH0 11 
NH0 C06 C12 C 0 1 N N N -15.609 -36.072 -9.604  3.628  -1.395 -0.314 C06 NH0 12 
NH0 C09 C13 C 0 1 N N S -15.192 -33.658 -8.757  3.317  0.833  0.621  C09 NH0 13 
NH0 C12 C14 C 0 1 N N R -14.961 -31.001 -6.185  -0.859 0.920  0.064  C12 NH0 14 
NH0 C14 C15 C 0 1 Y N N -13.668 -31.229 -3.935  -2.149 2.843  -0.823 C14 NH0 15 
NH0 C16 C16 C 0 1 Y N N -13.578 -32.612 -1.904  -4.452 3.449  -1.072 C16 NH0 16 
NH0 C18 C17 C 0 1 Y N N -11.655 -32.462 -3.309  -3.029 3.335  -2.994 C18 NH0 17 
NH0 C19 C18 C 0 1 Y N N -12.338 -31.606 -4.163  -1.968 2.969  -2.187 C19 NH0 18 
NH0 C23 C19 C 0 1 N N N -16.143 -30.026 -8.757  -4.362 -0.509 0.648  C23 NH0 19 
NH0 C25 C20 C 0 1 Y N N -18.135 -28.457 -9.598  -6.692 -1.271 0.278  C25 NH0 20 
NH0 C27 C21 C 0 1 Y N N -20.201 -28.046 -10.821 -8.755 -1.061 1.461  C27 NH0 21 
NH0 C29 C22 C 0 1 Y N N -20.322 -28.171 -8.537  -7.986 -3.168 0.933  C29 NH0 22 
NH0 C30 C23 C 0 1 Y N N -18.948 -28.391 -8.448  -6.864 -2.647 0.319  C30 NH0 23 
NH0 C31 C24 C 0 1 N N N -16.644 -33.647 -8.109  4.436  1.453  -0.217 C31 NH0 24 
NH0 C32 C25 C 0 1 Y N N -17.833 -33.468 -9.049  5.741  1.347  0.530  C32 NH0 25 
NH0 C33 C26 C 0 1 Y N N -17.687 -33.344 -10.445 6.130  2.359  1.388  C33 NH0 26 
NH0 C34 C27 C 0 1 Y N N -18.788 -33.181 -11.291 7.324  2.260  2.077  C34 NH0 27 
NH0 C35 C28 C 0 1 Y N N -20.079 -33.131 -10.771 8.129  1.148  1.909  C35 NH0 28 
NH0 C36 C29 C 0 1 Y N N -20.247 -33.248 -9.395  7.739  0.136  1.051  C36 NH0 29 
NH0 C37 C30 C 0 1 Y N N -19.143 -33.412 -8.559  6.545  0.236  0.362  C37 NH0 30 
NH0 N08 N1  N 0 1 N N N -14.949 -34.796 -9.711  3.560  -0.603 0.775  N08 NH0 31 
NH0 N22 N2  N 0 1 N N N -17.007 -30.347 -7.578  -3.185 0.082  0.005  N22 NH0 32 
NH0 N28 N3  N 0 1 Y N N -20.966 -27.992 -9.706  -8.883 -2.374 1.485  N28 NH0 33 
NH0 O05 O1  O 0 1 N N N -15.758 -36.772 -10.819 3.852  -2.715 -0.173 O05 NH0 34 
NH0 O07 O2  O 0 1 N N N -16.002 -36.530 -8.596  3.488  -0.918 -1.422 O07 NH0 35 
NH0 O21 O3  O 0 1 N N N -17.249 -31.029 -5.445  -2.039 0.031  1.904  O21 NH0 36 
NH0 S11 S1  S 0 1 N N N -14.620 -32.854 -6.044  0.633  0.448  0.983  S11 NH0 37 
NH0 H1  H1  H 0 1 N N N -13.745 -34.670 -7.449  1.834  2.115  -0.273 H1  NH0 38 
NH0 H2  H2  H 0 1 N N N -13.202 -33.063 -8.040  1.964  0.505  -1.023 H2  NH0 39 
NH0 H3  H3  H 0 1 N N N -13.740 -29.490 -5.190  -1.170 2.798  1.073  H3  NH0 40 
NH0 H4  H4  H 0 1 N N N -15.279 -29.871 -4.345  -0.074 2.888  -0.327 H4  NH0 41 
NH0 H5  H5  H 0 1 N N N -15.283 -31.497 -2.545  -3.533 2.980  0.800  H5  NH0 42 
NH0 H6  H6  H 0 1 N N N -11.728 -33.634 -1.504  -5.098 3.865  -3.067 H6  NH0 43 
NH0 H7  H7  H 0 1 N N N -16.225 -28.760 -10.540 -5.741 0.315  -0.787 H7  NH0 44 
NH0 H8  H8  H 0 1 N N N -16.162 -27.850 -8.993  -5.145 -1.313 -1.191 H8  NH0 45 
NH0 H9  H9  H 0 1 N N N -18.271 -28.301 -11.743 -7.561 0.607  0.847  H9  NH0 46 
NH0 H10 H10 H 0 1 N N N -13.425 -37.170 -9.653  5.993  -3.072 -1.742 H10 NH0 47 
NH0 H11 H11 H 0 1 N N N -12.795 -38.332 -10.869 5.093  -3.585 -3.189 H11 NH0 48 
NH0 H12 H12 H 0 1 N N N -13.227 -36.660 -11.364 4.862  -1.947 -2.532 H12 NH0 49 
NH0 H13 H13 H 0 1 N N N -14.375 -39.307 -12.632 2.400  -2.349 -2.394 H13 NH0 50 
NH0 H14 H14 H 0 1 N N N -16.047 -38.659 -12.739 2.631  -3.987 -3.052 H14 NH0 51 
NH0 H15 H15 H 0 1 N N N -14.648 -37.607 -13.143 1.777  -3.761 -1.506 H15 NH0 52 
NH0 H16 H16 H 0 1 N N N -15.266 -38.837 -9.053  3.365  -5.340 -0.398 H16 NH0 53 
NH0 H17 H17 H 0 1 N N N -16.344 -39.455 -10.350 4.219  -5.566 -1.943 H17 NH0 54 
NH0 H18 H18 H 0 1 N N N -14.628 -39.979 -10.283 5.119  -5.053 -0.496 H18 NH0 55 
NH0 H19 H19 H 0 1 N N N -15.096 -32.722 -9.327  3.294  1.305  1.604  H19 NH0 56 
NH0 H20 H20 H 0 1 N N N -14.428 -30.639 -7.076  -0.784 0.557  -0.961 H20 NH0 57 
NH0 H21 H21 H 0 1 N N N -14.074 -32.992 -1.023  -5.423 3.631  -0.638 H21 NH0 58 
NH0 H22 H22 H 0 1 N N N -10.635 -32.735 -3.535  -2.886 3.438  -4.060 H22 NH0 59 
NH0 H23 H23 H 0 1 N N N -11.827 -31.218 -5.032  -0.997 2.782  -2.623 H23 NH0 60 
NH0 H24 H24 H 0 1 N N N -16.180 -30.869 -9.462  -4.699 0.140  1.456  H24 NH0 61 
NH0 H25 H25 H 0 1 N N N -15.109 -29.884 -8.409  -4.102 -1.487 1.052  H25 NH0 62 
NH0 H26 H26 H 0 1 N N N -20.686 -27.908 -11.776 -9.515 -0.443 1.916  H26 NH0 63 
NH0 H27 H27 H 0 1 N N N -20.898 -28.143 -7.624  -8.127 -4.238 0.969  H27 NH0 64 
NH0 H28 H28 H 0 1 N N N -18.496 -28.514 -7.475  -6.129 -3.302 -0.125 H28 NH0 65 
NH0 H29 H29 H 0 1 N N N -16.673 -32.824 -7.380  4.516  0.922  -1.166 H29 NH0 66 
NH0 H30 H30 H 0 1 N N N -16.779 -34.605 -7.586  4.210  2.503  -0.406 H30 NH0 67 
NH0 H31 H31 H 0 1 N N N -16.696 -33.376 -10.874 5.502  3.227  1.519  H31 NH0 68 
NH0 H32 H32 H 0 1 N N N -18.636 -33.093 -12.357 7.629  3.050  2.747  H32 NH0 69 
NH0 H33 H33 H 0 1 N N N -20.931 -33.004 -11.422 9.062  1.071  2.446  H33 NH0 70 
NH0 H34 H34 H 0 1 N N N -21.240 -33.212 -8.971  8.368  -0.732 0.920  H34 NH0 71 
NH0 H35 H35 H 0 1 N N N -19.305 -33.499 -7.495  6.239  -0.557 -0.305 H35 NH0 72 
NH0 H36 H36 H 0 1 N N N -14.297 -34.660 -10.457 3.672  -0.985 1.660  H36 NH0 73 
NH0 H37 H37 H 0 1 N N N -17.996 -30.237 -7.674  -3.209 0.307  -0.938 H37 NH0 74 
# 
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 
NH0 C03 C02 SING N N 1  
NH0 C34 C35 DOUB Y N 2  
NH0 C34 C33 SING Y N 3  
NH0 C02 O05 SING N N 4  
NH0 C02 C01 SING N N 5  
NH0 C02 C04 SING N N 6  
NH0 C27 C26 DOUB Y N 7  
NH0 C27 N28 SING Y N 8  
NH0 O05 C06 SING N N 9  
NH0 C26 C25 SING Y N 10 
NH0 C35 C36 SING Y N 11 
NH0 C33 C32 DOUB Y N 12 
NH0 N08 C06 SING N N 13 
NH0 N08 C09 SING N N 14 
NH0 N28 C29 DOUB Y N 15 
NH0 C06 O07 DOUB N N 16 
NH0 C25 C24 SING N N 17 
NH0 C25 C30 DOUB Y N 18 
NH0 C24 C23 SING N N 19 
NH0 C36 C37 DOUB Y N 20 
NH0 C32 C37 SING Y N 21 
NH0 C32 C31 SING N N 22 
NH0 C23 N22 SING N N 23 
NH0 C09 C31 SING N N 24 
NH0 C09 C10 SING N N 25 
NH0 C29 C30 SING Y N 26 
NH0 C10 S11 SING N N 27 
NH0 N22 C20 SING N N 28 
NH0 C20 C12 SING N N 29 
NH0 C20 O21 DOUB N N 30 
NH0 C12 S11 SING N N 31 
NH0 C12 C13 SING N N 32 
NH0 C13 C14 SING N N 33 
NH0 C19 C14 DOUB Y N 34 
NH0 C19 C18 SING Y N 35 
NH0 C14 C15 SING Y N 36 
NH0 C18 C17 DOUB Y N 37 
NH0 C15 C16 DOUB Y N 38 
NH0 C17 C16 SING Y N 39 
NH0 C10 H1  SING N N 40 
NH0 C10 H2  SING N N 41 
NH0 C13 H3  SING N N 42 
NH0 C13 H4  SING N N 43 
NH0 C15 H5  SING N N 44 
NH0 C17 H6  SING N N 45 
NH0 C24 H7  SING N N 46 
NH0 C24 H8  SING N N 47 
NH0 C26 H9  SING N N 48 
NH0 C01 H10 SING N N 49 
NH0 C01 H11 SING N N 50 
NH0 C01 H12 SING N N 51 
NH0 C03 H13 SING N N 52 
NH0 C03 H14 SING N N 53 
NH0 C03 H15 SING N N 54 
NH0 C04 H16 SING N N 55 
NH0 C04 H17 SING N N 56 
NH0 C04 H18 SING N N 57 
NH0 C09 H19 SING N N 58 
NH0 C12 H20 SING N N 59 
NH0 C16 H21 SING N N 60 
NH0 C18 H22 SING N N 61 
NH0 C19 H23 SING N N 62 
NH0 C23 H24 SING N N 63 
NH0 C23 H25 SING N N 64 
NH0 C27 H26 SING N N 65 
NH0 C29 H27 SING N N 66 
NH0 C30 H28 SING N N 67 
NH0 C31 H29 SING N N 68 
NH0 C31 H30 SING N N 69 
NH0 C33 H31 SING N N 70 
NH0 C34 H32 SING N N 71 
NH0 C35 H33 SING N N 72 
NH0 C36 H34 SING N N 73 
NH0 C37 H35 SING N N 74 
NH0 N08 H36 SING N N 75 
NH0 N22 H37 SING N N 76 
# 
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 
NH0 SMILES           ACDLabs              12.01 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1ccncc1"                                                                                                                                                  
NH0 InChI            InChI                1.03  "InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(20-24-10-6-4-7-11-24)22-37-27(21-25-12-8-5-9-13-25)28(34)32-19-16-23-14-17-31-18-15-23/h4-15,17-18,26-27H,16,19-22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m0/s1" 
NH0 InChIKey         InChI                1.03  JGGRDZOOKJGTKG-RRPNLBNLSA-N                                                                                                                                                                                  
NH0 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3"                                                                                                                                          
NH0 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3"                                                                                                                                            
NH0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3ccncc3"                                                                                                                                         
NH0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3ccncc3"                                                                                                                                                  
# 
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 
NH0 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"                    
NH0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]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 
NH0 "Create component" 2022-04-04 RCSB 
NH0 "Initial release"  2022-07-27 RCSB 
# 
