data_NI6
# 
_chem_comp.id                                    NI6 
_chem_comp.name                                  "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H39 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                        533.725 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NI6 
_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        7UFA 
_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 
NI6 C10 C1  C 0 1 N N N -22.725 -16.318 -5.792  -2.327 1.008  0.188  C10 NI6 1  
NI6 C13 C2  C 0 1 N N N -23.964 -19.638 -3.381  0.588  2.495  -0.023 C13 NI6 2  
NI6 C15 C3  C 0 1 Y N N -25.989 -21.131 -3.959  3.003  3.137  0.134  C15 NI6 3  
NI6 C17 C4  C 0 1 Y N N -26.540 -23.156 -2.749  4.134  3.233  2.242  C17 NI6 4  
NI6 C20 C5  C 0 1 N N N -22.176 -19.435 -5.230  1.595  0.566  -1.211 C20 NI6 5  
NI6 C24 C6  C 0 1 N N N -22.389 -20.677 -8.992  5.126  -0.493 -0.720 C24 NI6 6  
NI6 C26 C7  C 0 1 Y N N -20.386 -22.320 -9.530  7.489  -1.239 -0.807 C26 NI6 7  
NI6 C28 C8  C 0 1 Y N N -18.168 -22.548 -8.546  8.839  -2.762 0.442  C28 NI6 8  
NI6 C01 C9  C 0 1 N N N -25.549 -17.007 -11.394 -5.076 -3.475 1.907  C01 NI6 9  
NI6 C02 C10 C 0 1 N N N -25.509 -15.530 -10.969 -4.053 -3.776 0.809  C02 NI6 10 
NI6 C03 C11 C 0 1 N N N -24.804 -14.655 -12.031 -2.645 -3.765 1.407  C03 NI6 11 
NI6 C04 C12 C 0 1 N N N -26.969 -15.019 -10.816 -4.341 -5.153 0.207  C04 NI6 12 
NI6 C06 C13 C 0 1 N N N -23.653 -16.143 -9.412  -3.919 -1.490 0.137  C06 NI6 13 
NI6 C09 C14 C 0 1 N N S -22.301 -16.762 -7.247  -3.743 0.885  -0.379 C09 NI6 14 
NI6 C12 C15 C 0 1 N N R -23.670 -19.225 -4.869  0.468  0.997  -0.308 C12 NI6 15 
NI6 C14 C16 C 0 1 Y N N -24.860 -20.877 -3.147  1.839  2.756  0.776  C14 NI6 16 
NI6 C16 C17 C 0 1 Y N N -26.815 -22.248 -3.770  4.150  3.376  0.867  C16 NI6 17 
NI6 C18 C18 C 0 1 Y N N -25.430 -22.933 -1.934  2.971  2.852  2.884  C18 NI6 18 
NI6 C19 C19 C 0 1 Y N N -24.609 -21.812 -2.129  1.824  2.613  2.151  C19 NI6 19 
NI6 C23 C20 C 0 1 N N N -22.870 -20.492 -7.484  3.888  -0.181 -1.563 C23 NI6 20 
NI6 C25 C21 C 0 1 N N N -21.907 -22.107 -9.403  6.270  -0.931 -1.637 C25 NI6 21 
NI6 C27 C22 C 0 1 Y N N -19.551 -22.352 -8.401  7.709  -2.517 -0.316 C27 NI6 22 
NI6 C30 C23 C 0 1 Y N N -18.363 -22.691 -10.847 9.526  -0.572 0.245  C30 NI6 23 
NI6 C31 C24 C 0 1 Y N N -19.750 -22.497 -10.781 8.420  -0.252 -0.520 C31 NI6 24 
NI6 C32 C25 C 0 1 N N N -21.069 -15.933 -7.780  -4.758 1.297  0.688  C32 NI6 25 
NI6 C33 C26 C 0 1 Y N N -20.235 -16.599 -8.885  -6.142 1.294  0.093  C33 NI6 26 
NI6 C34 C27 C 0 1 Y N N -19.938 -17.985 -8.908  -6.911 0.146  0.136  C34 NI6 27 
NI6 C35 C28 C 0 1 Y N N -19.178 -18.562 -9.936  -8.180 0.143  -0.411 C35 NI6 28 
NI6 C36 C29 C 0 1 Y N N -18.694 -17.770 -10.981 -8.682 1.288  -1.000 C36 NI6 29 
NI6 C37 C30 C 0 1 Y N N -18.978 -16.405 -10.981 -7.913 2.437  -1.043 C37 NI6 30 
NI6 C38 C31 C 0 1 Y N N -19.734 -15.846 -9.951  -6.646 2.441  -0.492 C38 NI6 31 
NI6 N08 N1  N 0 1 N N N -23.515 -16.760 -8.150  -3.990 -0.503 -0.778 N08 NI6 32 
NI6 N22 N2  N 0 1 N N N -21.853 -20.046 -6.521  2.792  0.238  -0.686 N22 NI6 33 
NI6 N29 N3  N 0 1 Y N N -17.567 -22.718 -9.749  9.700  -1.797 0.700  N29 NI6 34 
NI6 O05 O1  O 0 1 N N N -24.772 -15.344 -9.728  -4.147 -2.766 -0.229 O05 NI6 35 
NI6 O07 O2  O 0 1 N N N -22.794 -16.305 -10.272 -3.650 -1.229 1.293  O07 NI6 36 
NI6 O21 O3  O 0 1 N N N -21.327 -19.113 -4.482  1.425  0.514  -2.411 O21 NI6 37 
NI6 S11 S1  S 0 1 N N N -24.101 -17.390 -5.095  -1.119 0.662  -1.120 S11 NI6 38 
NI6 H1  H1  H 0 1 N N N -21.849 -16.391 -5.130  -2.174 2.019  0.566  H1  NI6 39 
NI6 H2  H2  H 0 1 N N N -23.072 -15.275 -5.827  -2.198 0.293  1.001  H2  NI6 40 
NI6 H3  H3  H 0 1 N N N -22.996 -19.835 -2.897  0.638  3.042  -0.964 H3  NI6 41 
NI6 H4  H4  H 0 1 N N N -24.451 -18.782 -2.892  -0.281 2.828  0.545  H4  NI6 42 
NI6 H5  H5  H 0 1 N N N -26.224 -20.439 -4.754  3.016  3.245  -0.940 H5  NI6 43 
NI6 H6  H6  H 0 1 N N N -27.174 -24.016 -2.592  5.031  3.420  2.815  H6  NI6 44 
NI6 H7  H7  H 0 1 N N N -21.554 -19.981 -9.164  5.423  0.398  -0.168 H7  NI6 45 
NI6 H8  H8  H 0 1 N N N -23.231 -20.408 -9.646  4.895  -1.295 -0.019 H8  NI6 46 
NI6 H9  H9  H 0 1 N N N -17.554 -22.564 -7.657  9.018  -3.754 0.828  H9  NI6 47 
NI6 H10 H10 H 0 1 N N N -26.056 -17.599 -10.618 -5.006 -4.234 2.686  H10 NI6 48 
NI6 H11 H11 H 0 1 N N N -26.097 -17.101 -12.343 -4.871 -2.494 2.335  H11 NI6 49 
NI6 H12 H12 H 0 1 N N N -24.522 -17.378 -11.526 -6.079 -3.484 1.481  H12 NI6 50 
NI6 H13 H13 H 0 1 N N N -24.793 -13.607 -11.695 -2.575 -4.524 2.186  H13 NI6 51 
NI6 H14 H14 H 0 1 N N N -23.771 -15.006 -12.168 -1.917 -3.979 0.625  H14 NI6 52 
NI6 H15 H15 H 0 1 N N N -25.346 -14.729 -12.985 -2.440 -2.784 1.835  H15 NI6 53 
NI6 H16 H16 H 0 1 N N N -27.494 -15.627 -10.064 -5.344 -5.161 -0.218 H16 NI6 54 
NI6 H17 H17 H 0 1 N N N -26.957 -13.967 -10.494 -3.613 -5.368 -0.575 H17 NI6 55 
NI6 H18 H18 H 0 1 N N N -27.489 -15.101 -11.782 -4.271 -5.912 0.987  H18 NI6 56 
NI6 H19 H19 H 0 1 N N N -21.961 -17.805 -7.166  -3.844 1.536  -1.248 H19 NI6 57 
NI6 H20 H20 H 0 1 N N N -24.317 -19.789 -5.557  0.521  0.443  0.629  H20 NI6 58 
NI6 H21 H21 H 0 1 N N N -27.666 -22.405 -4.417  5.059  3.674  0.366  H21 NI6 59 
NI6 H22 H22 H 0 1 N N N -25.200 -23.632 -1.143  2.959  2.740  3.958  H22 NI6 60 
NI6 H23 H23 H 0 1 N N N -23.760 -21.664 -1.478  0.914  2.316  2.653  H23 NI6 61 
NI6 H24 H24 H 0 1 N N N -23.682 -19.749 -7.481  4.119  0.621  -2.264 H24 NI6 62 
NI6 H25 H25 H 0 1 N N N -22.358 -22.342 -10.378 5.972  -1.822 -2.189 H25 NI6 63 
NI6 H26 H26 H 0 1 N N N -22.280 -22.813 -8.647  6.501  -0.129 -2.338 H26 NI6 64 
NI6 H27 H27 H 0 1 N N N -19.975 -22.225 -7.416  7.007  -3.311 -0.523 H27 NI6 65 
NI6 H28 H28 H 0 1 N N N -17.907 -22.825 -11.817 10.256 0.191  0.473  H28 NI6 66 
NI6 H29 H29 H 0 1 N N N -20.335 -22.483 -11.689 8.283  0.753  -0.890 H29 NI6 67 
NI6 H30 H30 H 0 1 N N N -20.402 -15.736 -6.928  -4.718 0.593  1.519  H30 NI6 68 
NI6 H31 H31 H 0 1 N N N -21.451 -14.980 -8.175  -4.520 2.298  1.049  H31 NI6 69 
NI6 H32 H32 H 0 1 N N N -20.307 -18.614 -8.112  -6.519 -0.749 0.596  H32 NI6 70 
NI6 H33 H33 H 0 1 N N N -18.966 -19.621 -9.920  -8.781 -0.754 -0.377 H33 NI6 71 
NI6 H34 H34 H 0 1 N N N -18.109 -18.209 -11.776 -9.672 1.284  -1.432 H34 NI6 72 
NI6 H35 H35 H 0 1 N N N -18.611 -15.779 -11.781 -8.305 3.331  -1.504 H35 NI6 73 
NI6 H36 H36 H 0 1 N N N -19.941 -14.786 -9.978  -6.046 3.338  -0.525 H36 NI6 74 
NI6 H37 H37 H 0 1 N N N -24.316 -17.255 -7.812  -4.205 -0.712 -1.701 H37 NI6 75 
NI6 H38 H38 H 0 1 N N N -23.258 -21.461 -7.136  3.590  -1.072 -2.116 H38 NI6 76 
NI6 H39 H39 H 0 1 N N N -20.889 -20.166 -6.760  2.928  0.280  0.274  H39 NI6 77 
# 
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 
NI6 C03 C02 SING N N 1  
NI6 C01 C02 SING N N 2  
NI6 C36 C37 DOUB Y N 3  
NI6 C36 C35 SING Y N 4  
NI6 C37 C38 SING Y N 5  
NI6 C02 C04 SING N N 6  
NI6 C02 O05 SING N N 7  
NI6 C30 C31 DOUB Y N 8  
NI6 C30 N29 SING Y N 9  
NI6 C31 C26 SING Y N 10 
NI6 O07 C06 DOUB N N 11 
NI6 C38 C33 DOUB Y N 12 
NI6 C35 C34 DOUB Y N 13 
NI6 N29 C28 DOUB Y N 14 
NI6 O05 C06 SING N N 15 
NI6 C26 C25 SING N N 16 
NI6 C26 C27 DOUB Y N 17 
NI6 C06 N08 SING N N 18 
NI6 C25 C24 SING N N 19 
NI6 C24 C23 SING N N 20 
NI6 C34 C33 SING Y N 21 
NI6 C33 C32 SING N N 22 
NI6 C28 C27 SING Y N 23 
NI6 N08 C09 SING N N 24 
NI6 C32 C09 SING N N 25 
NI6 C23 N22 SING N N 26 
NI6 C09 C10 SING N N 27 
NI6 N22 C20 SING N N 28 
NI6 C10 S11 SING N N 29 
NI6 C20 C12 SING N N 30 
NI6 C20 O21 DOUB N N 31 
NI6 S11 C12 SING N N 32 
NI6 C12 C13 SING N N 33 
NI6 C15 C16 DOUB Y N 34 
NI6 C15 C14 SING Y N 35 
NI6 C16 C17 SING Y N 36 
NI6 C13 C14 SING N N 37 
NI6 C14 C19 DOUB Y N 38 
NI6 C17 C18 DOUB Y N 39 
NI6 C19 C18 SING Y N 40 
NI6 C10 H1  SING N N 41 
NI6 C10 H2  SING N N 42 
NI6 C13 H3  SING N N 43 
NI6 C13 H4  SING N N 44 
NI6 C15 H5  SING N N 45 
NI6 C17 H6  SING N N 46 
NI6 C24 H7  SING N N 47 
NI6 C24 H8  SING N N 48 
NI6 C28 H9  SING N N 49 
NI6 C01 H10 SING N N 50 
NI6 C01 H11 SING N N 51 
NI6 C01 H12 SING N N 52 
NI6 C03 H13 SING N N 53 
NI6 C03 H14 SING N N 54 
NI6 C03 H15 SING N N 55 
NI6 C04 H16 SING N N 56 
NI6 C04 H17 SING N N 57 
NI6 C04 H18 SING N N 58 
NI6 C09 H19 SING N N 59 
NI6 C12 H20 SING N N 60 
NI6 C16 H21 SING N N 61 
NI6 C18 H22 SING N N 62 
NI6 C19 H23 SING N N 63 
NI6 C23 H24 SING N N 64 
NI6 C25 H25 SING N N 65 
NI6 C25 H26 SING N N 66 
NI6 C27 H27 SING N N 67 
NI6 C30 H28 SING N N 68 
NI6 C31 H29 SING N N 69 
NI6 C32 H30 SING N N 70 
NI6 C32 H31 SING N N 71 
NI6 C34 H32 SING N N 72 
NI6 C35 H33 SING N N 73 
NI6 C36 H34 SING N N 74 
NI6 C37 H35 SING N N 75 
NI6 C38 H36 SING N N 76 
NI6 N08 H37 SING N N 77 
NI6 C23 H38 SING N N 78 
NI6 N22 H39 SING N N 79 
# 
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 
NI6 SMILES           ACDLabs              12.01 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1ccncc1"                                                                                                                                                                     
NI6 InChI            InChI                1.03  "InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(21-25-11-6-4-7-12-25)23-38-28(22-26-13-8-5-9-14-26)29(35)33-18-10-15-24-16-19-32-20-17-24/h4-9,11-14,16-17,19-20,27-28H,10,15,18,21-23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m0/s1" 
NI6 InChIKey         InChI                1.03  HIUHMRVLQNHDQV-WUFINQPMSA-N                                                                                                                                                                                                      
NI6 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3"                                                                                                                                                             
NI6 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3"                                                                                                                                                               
NI6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccncc3"                                                                                                                                                            
NI6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3ccncc3"                                                                                                                                                                     
# 
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 
NI6 "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate"                    
NI6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-4-ylpropylamino)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 
NI6 "Create component" 2022-04-04 RCSB 
NI6 "Initial release"  2022-07-27 RCSB 
# 
