data_K95 # _chem_comp.id K95 _chem_comp.name ;(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]ami no}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H44 N4 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KNI-10395 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-12 _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 704.898 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K95 _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 3QVI _chem_comp.pdbx_subcomponent_list "PAC SMC 005 00B 00X" _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 K95 CBH CBH C 0 1 N N N 20.541 18.674 43.194 5.984 0.210 0.353 C1 PAC 1 K95 CAX CAX C 0 1 N N N 21.319 20.011 43.099 6.848 0.432 1.567 C2 PAC 2 K95 CBL CBL C 0 1 Y N N 21.914 20.246 41.715 8.194 0.956 1.137 "C1'" PAC 3 K95 CAR CAR C 0 1 Y N N 23.284 20.085 41.525 8.403 2.318 1.025 "C2'" PAC 4 K95 CAL CAL C 0 1 Y N N 23.819 20.296 40.245 9.638 2.798 0.631 "C3'" PAC 5 K95 CAJ CAJ C 0 1 Y N N 23.009 20.680 39.157 10.664 1.916 0.350 "C4'" PAC 6 K95 CAM CAM C 0 1 Y N N 21.633 20.851 39.351 10.455 0.554 0.461 "C5'" PAC 7 K95 CAS CAS C 0 1 Y N N 21.090 20.634 40.637 9.220 0.074 0.855 "C6'" PAC 8 K95 OAD OAD O 0 1 N N N 21.034 17.603 42.820 6.418 0.452 -0.753 O1 PAC 9 K95 N N N 0 1 N N N 19.329 18.799 43.741 4.728 -0.259 0.496 N SMC 10 K95 CA CA C 0 1 N N R 18.414 17.686 44.055 3.888 -0.475 -0.685 CA SMC 11 K95 CB CB C 0 1 N N N 18.384 17.580 45.615 4.180 -1.857 -1.272 CB SMC 12 K95 SBF SBF S 0 1 N N N 19.928 16.858 46.308 5.928 -1.956 -1.747 SG SMC 13 K95 CAA CAA C 0 1 N N N 19.437 15.710 47.582 6.077 -3.638 -2.410 CS SMC 14 K95 C C C 0 1 N N N 16.993 17.908 43.440 2.436 -0.394 -0.290 C SMC 15 K95 O O O 0 1 N N N 16.610 19.028 43.117 2.133 -0.176 0.864 O SMC 16 K95 CBK CBK C 0 1 N N N 12.561 17.990 43.263 -2.212 -1.328 -1.361 C 005 17 K95 NBD NBD N 0 1 N N N 16.233 16.815 43.304 1.475 -0.568 -1.218 N 005 18 K95 OAG OAG O 0 1 N N N 11.579 17.243 43.229 -3.074 -0.791 -2.024 O 005 19 K95 CBR CBR C 0 1 N N S 13.902 17.513 43.900 -0.778 -1.301 -1.825 CA 005 20 K95 CBM CBM C 0 1 Y N N 13.231 15.503 41.318 0.349 1.734 0.216 CD 005 21 K95 CBB CBB C 0 1 N N N 14.371 15.436 42.354 -0.394 0.966 -0.846 CG 005 22 K95 CAK CAK C 0 1 Y N N 11.178 15.666 39.406 1.712 3.146 2.164 CH 005 23 K95 CBS CBS C 0 1 N N S 14.843 16.853 42.806 0.063 -0.494 -0.833 CB1 005 24 K95 OAI OAI O 0 1 N N N 13.632 16.664 45.054 -0.707 -0.693 -3.116 OB2 005 25 K95 CAU CAU C 0 1 Y N N 11.984 14.983 41.616 -0.170 1.825 1.494 CE1 005 26 K95 CAT CAT C 0 1 Y N N 13.438 16.089 40.063 1.550 2.349 -0.088 CE2 005 27 K95 CAO CAO C 0 1 Y N N 10.961 15.079 40.662 0.512 2.530 2.468 CZ1 005 28 K95 CAN CAN C 0 1 Y N N 12.436 16.174 39.106 2.231 3.054 0.886 CZ2 005 29 K95 CBJ CBJ C 0 1 N N N 13.522 20.853 44.202 -4.398 -0.600 0.508 C 00B 30 K95 NBV NBV N 0 1 N N N 12.447 19.196 42.704 -2.536 -1.948 -0.209 N 00B 31 K95 OAF OAF O 0 1 N N N 12.453 20.919 44.815 -3.607 0.314 0.600 O 00B 32 K95 CBU CBU C 0 1 N N R 13.541 20.243 42.763 -3.903 -2.007 0.287 CA 00B 33 K95 CBW CBW C 0 1 N N N 13.334 21.282 41.605 -4.035 -2.793 1.611 CB 00B 34 K95 CAZ CAZ C 0 1 N N N 11.155 19.581 42.079 -1.532 -2.619 0.639 CD 00B 35 K95 CAC CAC C 0 1 N N N 14.107 20.827 40.346 -5.313 -3.635 1.626 CG1 00B 36 K95 CAB CAB C 0 1 N N N 13.689 22.742 41.959 -3.987 -1.852 2.817 CG2 00B 37 K95 SBG SBG S 0 1 N N N 11.526 21.193 41.351 -2.538 -3.864 1.547 SG3 00B 38 K95 NBE NBE N 0 1 N N N 14.702 21.216 44.734 -5.721 -0.359 0.602 N30 00X 39 K95 OAH OAH O 0 1 N N N 16.575 23.003 44.987 -8.314 -0.208 1.065 O30 00X 40 K95 CBT CBT C 0 1 N N S 14.810 21.774 46.118 -6.203 1.008 0.816 C31 00X 41 K95 CBO CBO C 0 1 Y N N 15.507 20.741 47.043 -6.357 1.724 -0.509 C32 00X 42 K95 CAW CAW C 0 1 Y N N 15.289 19.370 47.194 -5.519 1.762 -1.611 C33 00X 43 K95 CAQ CAQ C 0 1 Y N N 16.066 18.637 48.085 -5.872 2.495 -2.727 C34 00X 44 K95 CBP CBP C 0 1 N N R 15.715 23.017 46.139 -7.619 0.986 1.430 C35 00X 45 K95 CBN CBN C 0 1 Y N N 16.512 21.375 47.793 -7.549 2.423 -0.526 C36 00X 46 K95 CAV CAV C 0 1 Y N N 17.288 20.627 48.680 -7.901 3.157 -1.646 C37 00X 47 K95 CAP CAP C 0 1 Y N N 17.065 19.263 48.829 -7.065 3.194 -2.745 C38 00X 48 K95 CBA CBA C 0 1 N N N 16.549 22.881 47.437 -8.278 2.224 0.785 C39 00X 49 K95 HAX HAX H 0 1 N N N 20.625 20.834 43.324 6.370 1.158 2.225 H21 PAC 50 K95 HAXA HAXA H 0 0 N N N 22.140 19.989 43.831 6.977 -0.510 2.099 H22 PAC 51 K95 HAR HAR H 0 1 N N N 23.924 19.803 42.348 7.601 3.007 1.245 "H2'" PAC 52 K95 HAL HAL H 0 1 N N N 24.879 20.161 40.089 9.801 3.862 0.545 "H3'" PAC 53 K95 HAJ HAJ H 0 1 N N N 23.446 20.841 38.183 11.628 2.291 0.038 "H4'" PAC 54 K95 HAM HAM H 0 1 N N N 20.996 21.144 38.530 11.257 -0.135 0.241 "H5'" PAC 55 K95 HAS HAS H 0 1 N N N 20.030 20.767 40.797 9.057 -0.990 0.942 "H6'" PAC 56 K95 HN HN H 0 1 N N N 19.016 19.724 43.955 4.381 -0.452 1.380 H SMC 57 K95 HA HA H 0 1 N N N 18.763 16.743 43.610 4.106 0.290 -1.431 HA SMC 58 K95 HB HB H 0 1 N N N 18.257 18.591 46.029 3.963 -2.622 -0.526 HB2 SMC 59 K95 HBA HBA H 0 1 N N N 17.540 16.936 45.903 3.555 -2.018 -2.151 HB3 SMC 60 K95 HAA HAA H 0 1 N N N 20.332 15.251 48.028 7.104 -3.812 -2.732 HCS1 SMC 61 K95 HAAA HAAA H 0 0 N N N 18.874 16.245 48.360 5.812 -4.358 -1.636 HCS2 SMC 62 K95 HAAB HAAB H 0 0 N N N 18.802 14.926 47.144 5.405 -3.754 -3.260 HCS3 SMC 63 K95 HNBD HNBD H 0 0 N N N 16.625 15.929 43.552 1.717 -0.742 -2.141 HN 005 64 K95 HBR HBR H 0 1 N N N 14.466 18.377 44.282 -0.396 -2.320 -1.881 HA 005 65 K95 HBB HBB H 0 1 N N N 14.009 14.889 43.237 -1.464 1.013 -0.647 HG 005 66 K95 HBBA HBBA H 0 0 N N N 15.225 14.911 41.901 -0.187 1.403 -1.823 HGA 005 67 K95 HAK HAK H 0 1 N N N 10.378 15.722 38.682 2.246 3.693 2.926 HH 005 68 K95 HBS HBS H 0 1 N N N 14.787 17.485 41.907 -0.062 -0.905 0.168 HB1 005 69 K95 HOAI HOAI H 0 0 N N N 12.722 16.392 45.042 -1.031 0.218 -3.140 HOB2 005 70 K95 HAU HAU H 0 1 N N N 11.801 14.510 42.570 -1.107 1.344 1.732 HE1 005 71 K95 HAT HAT H 0 1 N N N 14.414 16.490 39.831 1.955 2.278 -1.087 HE2 005 72 K95 HAO HAO H 0 1 N N N 9.981 14.691 40.900 0.106 2.601 3.467 HZ1 005 73 K95 HAN HAN H 0 1 N N N 12.631 16.627 38.145 3.168 3.535 0.648 HZ2 005 74 K95 HBU HBU H 0 1 N N N 14.544 19.824 42.596 -4.530 -2.484 -0.465 HA 00B 75 K95 HAZ HAZ H 0 1 N N N 10.346 19.646 42.822 -1.075 -1.911 1.331 HD 00B 76 K95 HAZA HAZA H 0 0 N N N 10.838 18.853 41.318 -0.773 -3.107 0.027 HDA 00B 77 K95 HAC HAC H 0 1 N N N 13.842 19.786 40.109 -6.181 -2.978 1.580 HG1 00B 78 K95 HACA HACA H 0 0 N N N 13.841 21.475 39.498 -5.317 -4.304 0.766 HG1A 00B 79 K95 HACB HACB H 0 0 N N N 15.188 20.896 40.535 -5.350 -4.222 2.543 HG1B 00B 80 K95 HAB HAB H 0 1 N N N 13.131 23.049 42.856 -4.022 -2.437 3.736 HG2 00B 81 K95 HABA HABA H 0 0 N N N 14.769 22.819 42.155 -3.063 -1.274 2.790 HG2A 00B 82 K95 HABB HABB H 0 0 N N N 13.421 23.399 41.118 -4.840 -1.175 2.784 HG2B 00B 83 K95 HNBE HNBE H 0 0 N N N 15.533 21.110 44.188 -6.354 -1.090 0.528 HN30 00X 84 K95 HOAH HOAH H 0 0 N N N 16.051 23.087 44.199 -9.236 -0.230 1.355 HO30 00X 85 K95 HBT HBT H 0 1 N N N 13.790 22.017 46.451 -5.516 1.553 1.463 H31 00X 86 K95 HAW HAW H 0 1 N N N 14.518 18.879 46.619 -4.588 1.215 -1.598 H33 00X 87 K95 HAQ HAQ H 0 1 N N N 15.894 17.577 48.201 -5.217 2.522 -3.585 H34 00X 88 K95 HBP HBP H 0 1 N N N 15.146 23.958 46.115 -7.575 1.091 2.514 H35 00X 89 K95 HAV HAV H 0 1 N N N 18.065 21.110 49.253 -8.833 3.704 -1.660 H37 00X 90 K95 HAP HAP H 0 1 N N N 17.665 18.689 49.520 -7.340 3.771 -3.615 H38 00X 91 K95 HBAA HBAA H 0 0 N N N 16.115 23.486 48.247 -8.151 3.097 1.425 H39 00X 92 K95 HBAB HBAB H 0 0 N N N 17.583 23.220 47.276 -9.337 2.037 0.605 H39A 00X 93 # # 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 K95 C O DOUB N N 1 K95 C CA SING N N 2 K95 C NBD SING N N 3 K95 N CA SING N N 4 K95 N CBH SING N N 5 K95 CA CB SING N N 6 K95 CB SBF SING N N 7 K95 CAA SBF SING N N 8 K95 CAB CBW SING N N 9 K95 CAC CBW SING N N 10 K95 OAD CBH DOUB N N 11 K95 OAF CBJ DOUB N N 12 K95 OAG CBK DOUB N N 13 K95 OAH CBP SING N N 14 K95 OAI CBR SING N N 15 K95 CAJ CAL DOUB Y N 16 K95 CAJ CAM SING Y N 17 K95 CAK CAN DOUB Y N 18 K95 CAK CAO SING Y N 19 K95 CAL CAR SING Y N 20 K95 CAM CAS DOUB Y N 21 K95 CAN CAT SING Y N 22 K95 CAO CAU DOUB Y N 23 K95 CAP CAQ DOUB Y N 24 K95 CAP CAV SING Y N 25 K95 CAQ CAW SING Y N 26 K95 CAR CBL DOUB Y N 27 K95 CAS CBL SING Y N 28 K95 CAT CBM DOUB Y N 29 K95 CAU CBM SING Y N 30 K95 CAV CBN DOUB Y N 31 K95 CAW CBO DOUB Y N 32 K95 CAX CBH SING N N 33 K95 CAX CBL SING N N 34 K95 CAZ SBG SING N N 35 K95 CAZ NBV SING N N 36 K95 CBA CBN SING N N 37 K95 CBA CBP SING N N 38 K95 CBB CBM SING N N 39 K95 CBB CBS SING N N 40 K95 NBD CBS SING N N 41 K95 NBE CBJ SING N N 42 K95 NBE CBT SING N N 43 K95 SBG CBW SING N N 44 K95 CBJ CBU SING N N 45 K95 CBK CBR SING N N 46 K95 CBK NBV SING N N 47 K95 CBN CBO SING Y N 48 K95 CBO CBT SING N N 49 K95 CBP CBT SING N N 50 K95 CBR CBS SING N N 51 K95 CBU NBV SING N N 52 K95 CBU CBW SING N N 53 K95 N HN SING N N 54 K95 CA HA SING N N 55 K95 CB HB SING N N 56 K95 CB HBA SING N N 57 K95 CAA HAA SING N N 58 K95 CAA HAAA SING N N 59 K95 CAA HAAB SING N N 60 K95 CAB HAB SING N N 61 K95 CAB HABA SING N N 62 K95 CAB HABB SING N N 63 K95 CAC HAC SING N N 64 K95 CAC HACA SING N N 65 K95 CAC HACB SING N N 66 K95 OAH HOAH SING N N 67 K95 OAI HOAI SING N N 68 K95 CAJ HAJ SING N N 69 K95 CAK HAK SING N N 70 K95 CAL HAL SING N N 71 K95 CAM HAM SING N N 72 K95 CAN HAN SING N N 73 K95 CAO HAO SING N N 74 K95 CAP HAP SING N N 75 K95 CAQ HAQ SING N N 76 K95 CAR HAR SING N N 77 K95 CAS HAS SING N N 78 K95 CAT HAT SING N N 79 K95 CAU HAU SING N N 80 K95 CAV HAV SING N N 81 K95 CAW HAW SING N N 82 K95 CAX HAX SING N N 83 K95 CAX HAXA SING N N 84 K95 CAZ HAZ SING N N 85 K95 CAZ HAZA SING N N 86 K95 CBA HBAA SING N N 87 K95 CBA HBAB SING N N 88 K95 CBB HBB SING N N 89 K95 CBB HBBA SING N N 90 K95 NBD HNBD SING N N 91 K95 NBE HNBE SING N N 92 K95 CBP HBP SING N N 93 K95 CBR HBR SING N N 94 K95 CBS HBS SING N N 95 K95 CBT HBT SING N N 96 K95 CBU HBU SING N N 97 # # 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 K95 SMILES ACDLabs 12.01 "O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)C(NC(=O)Cc3ccccc3)CSC)Cc4ccccc4)CSC5(C)C" K95 SMILES_CANONICAL CACTVS 3.370 "CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45" K95 SMILES CACTVS 3.370 "CSC[CH](NC(=O)Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45" K95 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccccc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C" K95 SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccccc3)O)C(=O)NC4c5ccccc5CC4O)C" K95 InChI InChI 1.03 "InChI=1S/C37H44N4O6S2/c1-37(2)33(35(46)40-31-26-17-11-10-16-25(26)20-29(31)42)41(22-49-37)36(47)32(44)27(18-23-12-6-4-7-13-23)39-34(45)28(21-48-3)38-30(43)19-24-14-8-5-9-15-24/h4-17,27-29,31-33,42,44H,18-22H2,1-3H3,(H,38,43)(H,39,45)(H,40,46)/t27-,28-,29+,31-,32-,33+/m0/s1" K95 InChIKey InChI 1.03 FCTXMHJXDHGIIN-ACUZRORGSA-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 K95 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide" K95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-(2-phenylethanoylamino)propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-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 K95 "Create component" 2011-04-12 RCSB K95 "Modify aromatic_flag" 2011-06-04 RCSB K95 "Modify descriptor" 2011-06-04 RCSB K95 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K95 _pdbx_chem_comp_synonyms.name KNI-10395 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##