data_KNJ # _chem_comp.id KNJ _chem_comp.name ;(4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KNI-1689 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 568.727 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KNJ _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 3A2O _chem_comp.pdbx_subcomponent_list "K0L 005 00B IRS" _chem_comp.pdbx_processing_site PDBJ # # 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 KNJ C1 C1 C 0 1 N N N 12.713 17.785 21.451 5.655 -2.698 0.811 C1 K0L 1 KNJ C2 C2 C 0 1 Y N N 11.765 17.547 20.317 6.490 -1.483 0.498 C2 K0L 2 KNJ C3 C3 C 0 1 Y N N 10.790 16.543 20.380 7.863 -1.597 0.392 C3 K0L 3 KNJ C4 C4 C 0 1 Y N N 9.902 16.285 19.357 8.632 -0.478 0.104 C4 K0L 4 KNJ C7 C7 C 0 1 Y N N 10.976 18.091 18.094 6.649 0.869 0.031 C5 K0L 5 KNJ N1 N1 N 0 1 N N N 8.967 15.308 19.453 10.023 -0.593 -0.003 N K0L 6 KNJ C5 C5 C 0 1 Y N N 10.022 17.080 18.221 8.021 0.756 -0.076 C6 K0L 7 KNJ C6 C6 C 0 1 N N N 11.024 18.907 16.834 5.985 2.208 -0.165 C7 K0L 8 KNJ C8 C8 C 0 1 Y N N 11.846 18.315 19.180 5.881 -0.249 0.323 C8 K0L 9 KNJ O1 O1 O 0 1 N N N 12.777 19.314 19.047 4.531 -0.136 0.433 O1 K0L 10 KNJ C9 C9 C 0 1 N N N 14.024 18.815 18.606 3.764 -0.324 -0.758 C9 K0L 11 KNJ C10 C10 C 0 1 N N N 14.922 19.988 18.190 2.299 -0.163 -0.444 C K0L 12 KNJ O6 O6 O 0 1 N N N 16.137 19.762 18.070 1.946 0.089 0.688 O K0L 13 KNJ C20 C20 C 0 1 N N N 16.569 24.132 18.514 -2.328 -0.855 -1.760 C 005 14 KNJ N3 N3 N 0 1 N N N 14.366 21.179 17.983 1.382 -0.298 -1.422 N 005 15 KNJ O4 O4 O 0 1 N N N 16.597 25.177 17.848 -3.121 -0.282 -2.476 O 005 16 KNJ C19 C19 C 0 1 N N S 15.281 23.349 18.688 -0.872 -0.915 -2.143 CA 005 17 KNJ C13 C13 C 0 1 Y N N 14.306 21.914 15.210 0.310 2.084 -0.081 CD 005 18 KNJ C12 C12 C 0 1 N N N 14.525 22.934 16.282 -0.415 1.342 -1.173 CG 005 19 KNJ C16 C16 C 0 1 Y N N 13.905 19.876 13.350 1.642 3.447 1.923 CH 005 20 KNJ C11 C11 C 0 1 N N S 15.137 22.317 17.539 -0.042 -0.141 -1.117 CB1 005 21 KNJ O2 O2 O 0 1 N N N 14.164 24.182 18.692 -0.696 -0.332 -3.436 OB2 005 22 KNJ C14 C14 C 0 1 Y N N 15.384 21.400 14.450 1.558 2.627 -0.326 CE1 005 23 KNJ C18 C18 C 0 1 Y N N 13.029 21.413 14.990 -0.274 2.228 1.163 CE2 005 24 KNJ C15 C15 C 0 1 Y N N 15.157 20.395 13.523 2.224 3.308 0.676 CZ1 005 25 KNJ C17 C17 C 0 1 Y N N 12.861 20.375 14.045 0.394 2.905 2.167 CZ2 005 26 KNJ C26 C26 C 0 1 N N N 19.478 24.145 17.467 -4.563 0.026 -0.019 C 00B 27 KNJ N4 N4 N 0 1 N N N 17.686 23.637 19.054 -2.749 -1.439 -0.620 N 00B 28 KNJ O5 O5 O 0 1 N N N 19.248 23.111 16.840 -3.724 0.894 0.105 O 00B 29 KNJ C21 C21 C 0 1 N N R 18.955 24.356 18.885 -4.141 -1.410 -0.196 CA 00B 30 KNJ C22 C22 C 0 1 N N N 19.873 23.838 20.024 -4.390 -2.172 1.125 CB 00B 31 KNJ C25 C25 C 0 1 N N N 17.746 22.422 19.890 -1.831 -2.150 0.291 CD 00B 32 KNJ C23 C23 C 0 1 N N N 21.342 24.034 19.727 -4.356 -1.217 2.320 CG1 00B 33 KNJ C24 C24 C 0 1 N N N 19.478 24.550 21.329 -5.712 -2.942 1.079 CG2 00B 34 KNJ S2 S2 S 0 1 N N N 19.483 22.070 20.124 -2.953 -3.324 1.158 SG3 00B 35 KNJ N5 N5 N 0 1 N N N 20.156 25.171 16.961 -5.872 0.347 0.002 N1 IRS 36 KNJ C27 C27 C 0 1 N N N 20.701 25.169 15.594 -6.281 1.743 0.174 C1 IRS 37 KNJ C28 C28 C 0 1 N N N 19.826 26.003 14.683 -7.786 1.829 0.162 C2 IRS 38 KNJ C30 C30 C 0 1 N N N 18.437 25.516 14.455 -8.524 1.926 -1.148 C3 IRS 39 KNJ C29 C29 C 0 1 N N N 20.338 27.131 14.125 -8.452 1.822 1.290 C4 IRS 40 KNJ H1 H1 H 0 1 N N N 13.612 17.165 21.315 5.548 -2.797 1.891 H6 K0L 41 KNJ H1A H1A H 0 1 N N N 13.000 18.847 21.472 4.670 -2.588 0.356 H6A K0L 42 KNJ H1B H1B H 0 1 N N N 12.224 17.518 22.400 6.143 -3.587 0.411 H6B K0L 43 KNJ H3 H3 H 0 1 N N N 10.731 15.941 21.275 8.337 -2.558 0.532 H5 K0L 44 KNJ HN1 HN1 H 0 1 N N N 9.046 14.856 20.342 10.560 0.189 -0.204 HN1 K0L 45 KNJ HN1A HN1A H 0 0 N N N 8.055 15.709 19.363 10.449 -1.455 0.123 HN1A K0L 46 KNJ H5 H5 H 0 1 N N N 9.344 16.906 17.398 8.619 1.627 -0.300 H3 K0L 47 KNJ H6 H6 H 0 1 N N N 10.364 19.781 16.937 5.732 2.337 -1.217 H1 K0L 48 KNJ H6A H6A H 0 1 N N N 12.055 19.246 16.656 5.078 2.254 0.437 H1A K0L 49 KNJ H6B H6B H 0 1 N N N 10.688 18.292 15.986 6.668 3.000 0.145 H1B K0L 50 KNJ H9 H9 H 0 1 N N N 14.505 18.255 19.422 4.061 0.416 -1.501 H9 K0L 51 KNJ H9A H9A H 0 1 N N N 13.869 18.147 17.746 3.944 -1.325 -1.151 H9A K0L 52 KNJ HN3 HN3 H 0 1 N N N 13.385 21.290 18.140 1.664 -0.499 -2.328 HN 005 53 KNJ H19 H19 H 0 1 N N N 15.333 22.837 19.660 -0.545 -1.954 -2.166 HA 005 54 KNJ H12 H12 H 0 1 N N N 13.555 23.382 16.546 -0.131 1.752 -2.142 HG 005 55 KNJ H12A H12A H 0 0 N N N 15.209 23.706 15.899 -1.491 1.451 -1.034 HGA 005 56 KNJ H16 H16 H 0 1 N N N 13.750 19.064 12.655 2.163 3.978 2.705 HH 005 57 KNJ H11 H11 H 0 1 N N N 16.148 21.979 17.268 -0.245 -0.529 -0.119 HB1 005 58 KNJ HO2 HO2 H 0 1 N N N 14.411 25.045 18.380 -0.967 0.595 -3.490 HOB2 005 59 KNJ H14 H14 H 0 1 N N N 16.381 21.790 14.592 2.013 2.518 -1.299 HE1 005 60 KNJ H18 H18 H 0 1 N N N 12.182 21.809 15.530 -1.250 1.808 1.353 HE2 005 61 KNJ H15 H15 H 0 1 N N N 15.978 20.018 12.931 3.199 3.731 0.486 HZ1 005 62 KNJ H17 H17 H 0 1 N N N 11.874 19.972 13.875 -0.060 3.013 3.140 HZ2 005 63 KNJ H21 H21 H 0 1 N N N 18.875 25.449 18.976 -4.755 -1.857 -0.977 HA 00B 64 KNJ H25 H25 H 0 1 N N N 17.251 22.592 20.857 -1.068 -2.689 -0.271 HD 00B 65 KNJ H25A H25A H 0 0 N N N 17.244 21.581 19.389 -1.375 -1.458 0.998 HDA 00B 66 KNJ H23 H23 H 0 1 N N N 21.565 25.110 19.669 -3.426 -0.649 2.305 HG1 00B 67 KNJ H23A H23A H 0 0 N N N 21.942 23.578 20.528 -5.202 -0.531 2.261 HG1A 00B 68 KNJ H23B H23B H 0 0 N N N 21.589 23.557 18.767 -4.417 -1.790 3.245 HG1B 00B 69 KNJ H24 H24 H 0 1 N N N 19.721 25.620 21.252 -5.805 -3.557 1.973 HG2 00B 70 KNJ H24A H24A H 0 0 N N N 18.398 24.431 21.499 -6.542 -2.237 1.034 HG2A 00B 71 KNJ H24B H24B H 0 0 N N N 20.033 24.108 22.170 -5.729 -3.580 0.195 HG2B 00B 72 KNJ HN5 HN5 H 0 1 N N N 20.302 25.978 17.533 -6.542 -0.347 -0.097 H1 IRS 73 KNJ H27 H27 H 0 1 N N N 21.717 25.591 15.608 -5.904 2.117 1.126 H2 IRS 74 KNJ H27A H27A H 0 0 N N N 20.734 24.136 15.218 -5.876 2.343 -0.640 H3 IRS 75 KNJ H30 H30 H 0 1 N N N 17.912 26.207 13.780 -8.761 0.924 -1.506 H4 IRS 76 KNJ H30A H30A H 0 0 N N N 18.470 24.515 14.001 -9.447 2.488 -1.005 H5 IRS 77 KNJ H30B H30B H 0 0 N N N 17.904 25.466 15.416 -7.899 2.435 -1.881 H6 IRS 78 KNJ H29 H29 H 0 1 N N N 19.727 27.735 13.471 -7.923 1.753 2.229 H7 IRS 79 KNJ H29A H29A H 0 0 N N N 21.356 27.424 14.336 -9.530 1.884 1.281 H8 IRS 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 KNJ C6 C7 SING N N 1 KNJ C7 C5 DOUB Y N 2 KNJ C7 C8 SING Y N 3 KNJ C5 C4 SING Y N 4 KNJ C4 N1 SING N N 5 KNJ C4 C3 DOUB Y N 6 KNJ C2 C3 SING Y N 7 KNJ C2 C1 SING N N 8 KNJ C2 C8 DOUB Y N 9 KNJ C8 O1 SING N N 10 KNJ O1 C9 SING N N 11 KNJ C9 C10 SING N N 12 KNJ C10 O6 DOUB N N 13 KNJ C10 N3 SING N N 14 KNJ N3 C11 SING N N 15 KNJ C11 C12 SING N N 16 KNJ C11 C19 SING N N 17 KNJ C12 C13 SING N N 18 KNJ C13 C14 DOUB Y N 19 KNJ C13 C18 SING Y N 20 KNJ C14 C15 SING Y N 21 KNJ C15 C16 DOUB Y N 22 KNJ C16 C17 SING Y N 23 KNJ C17 C18 DOUB Y N 24 KNJ C19 O2 SING N N 25 KNJ C19 C20 SING N N 26 KNJ C20 O4 DOUB N N 27 KNJ C20 N4 SING N N 28 KNJ N4 C25 SING N N 29 KNJ N4 C21 SING N N 30 KNJ C25 S2 SING N N 31 KNJ S2 C22 SING N N 32 KNJ C22 C24 SING N N 33 KNJ C22 C23 SING N N 34 KNJ C22 C21 SING N N 35 KNJ C21 C26 SING N N 36 KNJ C26 O5 DOUB N N 37 KNJ C26 N5 SING N N 38 KNJ N5 C27 SING N N 39 KNJ C27 C28 SING N N 40 KNJ C28 C30 SING N N 41 KNJ C28 C29 DOUB N N 42 KNJ C6 H6 SING N N 43 KNJ C6 H6A SING N N 44 KNJ C6 H6B SING N N 45 KNJ C5 H5 SING N N 46 KNJ N1 HN1 SING N N 47 KNJ N1 HN1A SING N N 48 KNJ C3 H3 SING N N 49 KNJ C1 H1 SING N N 50 KNJ C1 H1A SING N N 51 KNJ C1 H1B SING N N 52 KNJ C9 H9 SING N N 53 KNJ C9 H9A SING N N 54 KNJ N3 HN3 SING N N 55 KNJ C11 H11 SING N N 56 KNJ C12 H12 SING N N 57 KNJ C12 H12A SING N N 58 KNJ C14 H14 SING N N 59 KNJ C15 H15 SING N N 60 KNJ C16 H16 SING N N 61 KNJ C17 H17 SING N N 62 KNJ C18 H18 SING N N 63 KNJ C19 H19 SING N N 64 KNJ O2 HO2 SING N N 65 KNJ C25 H25 SING N N 66 KNJ C25 H25A SING N N 67 KNJ C24 H24 SING N N 68 KNJ C24 H24A SING N N 69 KNJ C24 H24B SING N N 70 KNJ C23 H23 SING N N 71 KNJ C23 H23A SING N N 72 KNJ C23 H23B SING N N 73 KNJ C21 H21 SING N N 74 KNJ N5 HN5 SING N N 75 KNJ C27 H27 SING N N 76 KNJ C27 H27A SING N N 77 KNJ C30 H30 SING N N 78 KNJ C30 H30A SING N N 79 KNJ C30 H30B SING N N 80 KNJ C29 H29 SING N N 81 KNJ C29 H29A SING N N 82 # # 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 KNJ SMILES ACDLabs 12.01 "O=C(NCC(=C)/C)C3N(C(=O)C(O)C(NC(=O)COc1c(cc(N)cc1C)C)Cc2ccccc2)CSC3(C)C" KNJ SMILES_CANONICAL CACTVS 3.370 "CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C" KNJ SMILES CACTVS 3.370 "CC(=C)CNC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C" KNJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC(=C)C)(C)C)O)C)N" KNJ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NCC(=C)C)(C)C)O)C)N" KNJ InChI InChI 1.03 "InChI=1S/C30H40N4O5S/c1-18(2)15-32-28(37)27-30(5,6)40-17-34(27)29(38)25(36)23(14-21-10-8-7-9-11-21)33-24(35)16-39-26-19(3)12-22(31)13-20(26)4/h7-13,23,25,27,36H,1,14-17,31H2,2-6H3,(H,32,37)(H,33,35)/t23-,25-,27+/m0/s1" KNJ InChIKey InChI 1.03 YCDHYYBDJVMMOY-SCTDOJESSA-N # # 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 KNJ "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide" KNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4R)-3-[(2S,3S)-3-[2-(4-azanyl-2,6-dimethyl-phenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KNJ "Create component" 2009-05-29 PDBJ KNJ "Other modification" 2010-11-10 RCSB KNJ "Modify aromatic_flag" 2011-06-04 RCSB KNJ "Modify descriptor" 2011-06-04 RCSB KNJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KNJ _pdbx_chem_comp_synonyms.name KNI-1689 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##