data_E14 # _chem_comp.id E14 _chem_comp.name ;(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H49 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KNI-10673 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-05 _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 639.848 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E14 _chem_comp.pdbx_model_coordinates_details "not provided" _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 3LIQ _chem_comp.pdbx_subcomponent_list "004 TBG 005 00B IBN" _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 E14 CBF C C 0 1 N N N 23.511 29.476 26.411 -5.508 -0.910 -0.041 C 004 1 E14 NAJ N N 0 1 N N N 25.490 28.187 27.327 -7.841 -0.727 -0.694 N 004 2 E14 OAK O O 0 1 N N N 23.647 29.206 25.249 -5.903 -1.426 0.983 O 004 3 E14 CBM CA C 0 1 N N S 24.677 29.413 27.436 -6.485 -0.235 -0.969 CA 004 4 E14 CBK CB C 0 1 Y N N 25.608 30.627 27.207 -6.437 1.255 -0.750 CB 004 5 E14 CAQ CE C 0 1 Y N N 27.467 33.067 26.773 -6.350 3.989 -0.350 CE 004 6 E14 CAT CD1 C 0 1 Y N N 27.277 32.465 28.192 -5.674 3.425 -1.415 CD1 004 7 E14 CAU CD2 C 0 1 Y N N 26.722 32.452 25.561 -7.073 3.187 0.513 CD2 004 8 E14 CAX CG1 C 0 1 Y N N 26.354 31.243 28.412 -5.718 2.058 -1.616 CG1 004 9 E14 CAY CG2 C 0 1 Y N N 25.798 31.239 25.786 -7.117 1.820 0.312 CG2 004 10 E14 N N1 N 0 1 N N N 22.211 29.885 26.934 -4.196 -0.936 -0.347 N TBG 11 E14 CA CA1 C 0 1 N N S 21.089 30.007 26.011 -3.246 -1.588 0.558 CA TBG 12 E14 CB CB1 C 0 1 N N N 20.051 28.856 26.180 -3.196 -3.086 0.254 CB TBG 13 E14 CAG CG11 C 0 1 N N N 20.692 27.551 25.641 -2.596 -3.304 -1.137 CG1 TBG 14 E14 CG1 CG21 C 0 1 N N N 19.640 28.698 27.665 -2.329 -3.791 1.299 CG2 TBG 15 E14 CG2 CG3 C 0 1 N N N 18.782 29.174 25.332 -4.613 -3.662 0.294 CG3 TBG 16 E14 C C1 C 0 1 N N N 20.518 31.426 26.032 -1.876 -0.990 0.364 C TBG 17 E14 O O1 O 0 1 N N N 19.900 31.875 26.950 -1.669 -0.238 -0.565 O TBG 18 E14 CBI C2 C 0 1 N N N 18.241 34.464 23.649 2.884 -1.230 1.317 C 005 19 E14 NBC N2 N 0 1 N N N 20.804 32.178 24.833 -0.881 -1.291 1.222 N 005 20 E14 OAN O2 O 0 1 N N N 18.411 35.537 23.219 3.533 -0.606 2.130 O 005 21 E14 CBN CA2 C 0 1 N N S 19.281 33.368 23.513 1.492 -1.692 1.660 CA 005 22 E14 CBJ CD C 0 1 Y N N 22.116 34.639 25.857 -0.336 1.568 0.835 CD 005 23 E14 CBA CG C 0 1 N N N 21.432 34.508 24.490 0.584 0.634 1.579 CG 005 24 E14 CAP CH C 0 1 Y N N 23.486 34.911 28.577 -2.023 3.280 -0.530 CH 005 25 E14 CBO CB11 C 0 1 N N S 20.283 33.516 24.683 0.469 -0.773 0.989 CB1 005 26 E14 OAO OB2 O 0 1 N N N 19.836 33.457 22.247 1.311 -1.652 3.076 OB2 005 27 E14 CAV CE1 C 0 1 Y N N 21.817 35.857 26.730 -1.637 1.744 1.265 CE1 005 28 E14 CAW CE2 C 0 1 Y N N 23.096 33.561 26.328 0.124 2.252 -0.274 CE2 005 29 E14 CAR CZ1 C 0 1 Y N N 22.501 36.005 28.098 -2.481 2.600 0.582 CZ1 005 30 E14 CAS CZ2 C 0 1 Y N N 23.782 33.674 27.698 -0.719 3.109 -0.957 CZ2 005 31 E14 CBH C3 C 0 1 N N N 16.472 36.312 25.487 4.966 0.318 -0.086 C 00B 32 E14 NBR N3 N 0 1 N N N 17.018 34.139 24.333 3.409 -1.509 0.107 N 00B 33 E14 OAM O3 O 0 1 N N N 17.266 36.011 26.326 4.000 1.050 -0.047 O 00B 34 E14 CBQ CA3 C 0 1 N N R 15.893 35.219 24.533 4.778 -1.169 -0.247 CA 00B 35 E14 CBU CB2 C 0 1 N N N 14.667 34.379 25.066 5.148 -1.563 -1.695 CB 00B 36 E14 CAZ CD3 C 0 1 N N N 16.686 32.759 24.941 2.637 -2.187 -0.953 CD 00B 37 E14 CAH CG12 C 0 1 N N N 13.743 35.194 25.991 6.030 -0.496 -2.346 CG1 00B 38 E14 CAI CG22 C 0 1 N N N 13.884 33.892 23.836 5.826 -2.933 -1.736 CG2 00B 39 E14 SBE SG3 S 0 1 N N N 15.346 32.966 25.936 3.486 -1.623 -2.488 SG3 00B 40 E14 CAB C4 C 0 1 N N N 18.734 39.899 27.088 8.078 4.115 0.298 C4 IBN 41 E14 CBS C21 C 0 1 N N N 17.901 39.454 25.864 7.882 2.598 0.260 C2 IBN 42 E14 CAC C31 C 0 1 N N N 18.839 38.546 25.051 8.461 1.977 1.533 C3 IBN 43 E14 CBL C11 C 0 1 N N N 16.643 38.680 26.376 6.389 2.279 0.170 C1 IBN 44 E14 NBB N4 N 0 1 N N N 16.056 37.720 25.410 6.207 0.834 0.014 N IBN 45 E14 HNAJ HN H 0 0 N N N 26.220 28.208 28.011 -8.111 -0.531 0.258 HN 004 46 E14 HNAA HNA H 0 0 N Y N 24.910 27.388 27.484 -8.506 -0.338 -1.346 HNA 004 47 E14 HBM HA H 0 1 N N N 24.220 29.420 28.437 -6.219 -0.460 -2.002 HA 004 48 E14 HAQ HE H 0 1 N N N 28.119 33.916 26.631 -6.312 5.057 -0.191 HE 004 49 E14 HAT HD1 H 0 1 N N N 27.794 32.903 29.033 -5.108 4.052 -2.089 HD1 004 50 E14 HAU HD2 H 0 1 N N N 26.849 32.868 24.572 -7.601 3.628 1.345 HD2 004 51 E14 HAX HG1 H 0 1 N N N 26.232 30.824 29.400 -5.189 1.617 -2.448 HG1 004 52 E14 HAY HG2 H 0 1 N N N 25.274 30.807 24.946 -7.683 1.194 0.985 HG2 004 53 E14 HN H H 0 1 N N N 22.092 30.078 27.908 -3.880 -0.524 -1.166 H TBG 54 E14 HA HA1 H 0 1 N N N 21.456 29.863 24.984 -3.565 -1.437 1.590 HA TBG 55 E14 HAG HG11 H 0 1 N N N 19.979 26.720 25.748 -1.587 -2.894 -1.166 HG11 TBG 56 E14 HAGA HG12 H 0 0 N N N 20.948 27.680 24.579 -2.561 -4.372 -1.354 HG12 TBG 57 E14 HAGB HG13 H 0 0 N N N 21.604 27.327 26.213 -3.214 -2.802 -1.882 HG13 TBG 58 E14 HG1 HG21 H 0 1 N N N 18.909 27.882 27.759 -2.767 -3.651 2.288 HG21 TBG 59 E14 HG1A HG22 H 0 0 N N N 20.529 28.464 28.269 -2.279 -4.856 1.071 HG22 TBG 60 E14 HG1B HG23 H 0 0 N N N 19.190 29.636 28.023 -1.325 -3.368 1.283 HG23 TBG 61 E14 HG2 HG31 H 0 1 N N N 18.049 28.363 25.450 -5.231 -3.160 -0.451 HG31 TBG 62 E14 HG2A HG32 H 0 0 N N N 18.340 30.121 25.675 -4.578 -4.729 0.077 HG32 TBG 63 E14 HG2B HG33 H 0 0 N N N 19.062 29.263 24.272 -5.040 -3.507 1.285 HG33 TBG 64 E14 HNBC HN1 H 0 0 N N N 21.362 31.773 24.108 -1.059 -1.852 1.993 HN 005 65 E14 HBN HA2 H 0 1 N N N 18.864 32.353 23.592 1.350 -2.713 1.304 HA 005 66 E14 HBA HG H 0 1 N N N 21.049 35.483 24.154 1.612 0.985 1.485 HG 005 67 E14 HBAA HGA H 0 0 N N N 22.142 34.136 23.736 0.303 0.610 2.632 HGA 005 68 E14 HAP HH H 0 1 N N N 23.972 35.013 29.536 -2.682 3.949 -1.064 HH 005 69 E14 HBO HB1 H 0 1 N N N 19.762 33.936 25.556 0.664 -0.734 -0.083 HB1 005 70 E14 HOAO HOB2 H 0 0 N N N 19.623 34.301 21.866 1.422 -0.772 3.462 HOB2 005 71 E14 HAV HE1 H 0 1 N N N 21.126 36.613 26.386 -1.995 1.213 2.135 HE1 005 72 E14 HAW HE2 H 0 1 N N N 23.307 32.714 25.692 1.143 2.118 -0.608 HE2 005 73 E14 HAR HZ1 H 0 1 N N N 22.296 36.864 28.720 -3.500 2.734 0.916 HZ1 005 74 E14 HAS HZ2 H 0 1 N N N 24.458 32.904 28.040 -0.361 3.641 -1.826 HZ2 005 75 E14 HBQ HA3 H 0 1 N N N 15.559 35.779 23.647 5.455 -1.682 0.437 HA 00B 76 E14 HAZ HD H 0 1 N N N 16.460 32.036 24.144 2.704 -3.270 -0.847 HD 00B 77 E14 HAZA HDA H 0 0 N N N 17.540 32.384 25.525 1.597 -1.862 -0.941 HDA 00B 78 E14 HAH HG14 H 0 1 N N N 12.911 34.560 26.330 6.949 -0.383 -1.770 HG1 00B 79 E14 HAHA HG1A H 0 0 N N N 14.314 35.545 26.863 6.275 -0.799 -3.364 HG1A 00B 80 E14 HAHB HG1B H 0 0 N N N 13.344 36.059 25.441 5.496 0.454 -2.368 HG1B 00B 81 E14 HAI HG24 H 0 1 N N N 13.017 33.300 24.164 5.150 -3.686 -1.331 HG2 00B 82 E14 HAIA HG2A H 0 0 N N N 13.537 34.759 23.255 6.075 -3.185 -2.767 HG2A 00B 83 E14 HAIB HG2B H 0 0 N N N 14.538 33.269 23.209 6.738 -2.905 -1.138 HG2B 00B 84 E14 HAB H41 H 0 1 N N N 18.127 40.558 27.725 9.142 4.342 0.361 H41 IBN 85 E14 HABA H42 H 0 0 N N N 19.041 39.014 27.664 7.666 4.557 -0.609 H42 IBN 86 E14 HABB H43 H 0 0 N N N 19.627 40.442 26.746 7.566 4.526 1.168 H43 IBN 87 E14 HBS H2 H 0 1 N N N 17.541 40.289 25.246 8.394 2.187 -0.610 H2 IBN 88 E14 HAC H31 H 0 1 N N N 18.314 38.185 24.154 7.949 2.388 2.403 H31 IBN 89 E14 HACA H32 H 0 0 N N N 19.730 39.116 24.749 8.321 0.897 1.506 H32 IBN 90 E14 HACB H33 H 0 0 N N N 19.144 37.688 25.668 9.525 2.205 1.597 H33 IBN 91 E14 HBL H11 H 0 1 N N N 16.942 38.112 27.269 5.891 2.612 1.081 H11 IBN 92 E14 HBLA H12 H 0 0 N N N 15.870 39.424 26.617 5.958 2.794 -0.688 H12 IBN 93 E14 HNBB HN11 H 0 0 N N N 15.394 38.023 24.724 6.979 0.248 -0.017 HN1 IBN 94 # # 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 E14 CBF OAK DOUB N N 1 E14 NAJ HNAJ SING N N 2 E14 NAJ HNAA SING N N 3 E14 CBM CBF SING N N 4 E14 CBM NAJ SING N N 5 E14 CBM CBK SING N N 6 E14 CBM HBM SING N N 7 E14 CBK CAX SING Y N 8 E14 CAQ CAT SING Y N 9 E14 CAQ HAQ SING N N 10 E14 CAT HAT SING N N 11 E14 CAU CAQ DOUB Y N 12 E14 CAU HAU SING N N 13 E14 CAX CAT DOUB Y N 14 E14 CAX HAX SING N N 15 E14 CAY CBK DOUB Y N 16 E14 CAY CAU SING Y N 17 E14 CAY HAY SING N N 18 E14 N CA SING N N 19 E14 N HN SING N N 20 E14 CA CB SING N N 21 E14 CA C SING N N 22 E14 CA HA SING N N 23 E14 CB CAG SING N N 24 E14 CB CG1 SING N N 25 E14 CB CG2 SING N N 26 E14 CAG HAG SING N N 27 E14 CAG HAGA SING N N 28 E14 CAG HAGB SING N N 29 E14 CG1 HG1 SING N N 30 E14 CG1 HG1A SING N N 31 E14 CG1 HG1B SING N N 32 E14 CG2 HG2 SING N N 33 E14 CG2 HG2A SING N N 34 E14 CG2 HG2B SING N N 35 E14 C O DOUB N N 36 E14 CBI CBN SING N N 37 E14 CBI OAN DOUB N N 38 E14 NBC CBO SING N N 39 E14 NBC HNBC SING N N 40 E14 CBN OAO SING N N 41 E14 CBN HBN SING N N 42 E14 CBJ CBA SING N N 43 E14 CBA HBA SING N N 44 E14 CBA HBAA SING N N 45 E14 CAP CAR DOUB Y N 46 E14 CAP CAS SING Y N 47 E14 CAP HAP SING N N 48 E14 CBO CBN SING N N 49 E14 CBO CBA SING N N 50 E14 CBO HBO SING N N 51 E14 OAO HOAO SING N N 52 E14 CAV CBJ DOUB Y N 53 E14 CAV HAV SING N N 54 E14 CAW CBJ SING Y N 55 E14 CAW HAW SING N N 56 E14 CAR CAV SING Y N 57 E14 CAR HAR SING N N 58 E14 CAS CAW DOUB Y N 59 E14 CAS HAS SING N N 60 E14 CBH CBQ SING N N 61 E14 OAM CBH DOUB N N 62 E14 CBQ NBR SING N N 63 E14 CBQ HBQ SING N N 64 E14 CBU CBQ SING N N 65 E14 CBU CAI SING N N 66 E14 CAZ NBR SING N N 67 E14 CAZ HAZ SING N N 68 E14 CAZ HAZA SING N N 69 E14 CAH CBU SING N N 70 E14 CAH HAH SING N N 71 E14 CAH HAHA SING N N 72 E14 CAH HAHB SING N N 73 E14 CAI HAI SING N N 74 E14 CAI HAIA SING N N 75 E14 CAI HAIB SING N N 76 E14 SBE CBU SING N N 77 E14 SBE CAZ SING N N 78 E14 CAB CBS SING N N 79 E14 CAB HAB SING N N 80 E14 CAB HABA SING N N 81 E14 CAB HABB SING N N 82 E14 CBS CAC SING N N 83 E14 CBS CBL SING N N 84 E14 CBS HBS SING N N 85 E14 CAC HAC SING N N 86 E14 CAC HACA SING N N 87 E14 CAC HACB SING N N 88 E14 CBL NBB SING N N 89 E14 CBL HBL SING N N 90 E14 CBL HBLA SING N N 91 E14 NBB HNBB SING N N 92 E14 CBF N SING N N 93 E14 C NBC SING N N 94 E14 CBI NBR SING N N 95 E14 CBH NBB SING N N 96 # # 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 E14 SMILES ACDLabs 12.01 "O=C(NCC(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)N)C(C)(C)C)Cc2ccccc2)CSC3(C)C" E14 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)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(C)(C)C" E14 SMILES CACTVS 3.370 "CC(C)CNC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](N)c3ccccc3)C(C)(C)C" E14 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)CNC(=O)[C@@H]1C(SCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)N)O)(C)C" E14 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CNC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C)C" E14 InChI InChI 1.03 "InChI=1S/C34H49N5O5S/c1-21(2)19-36-31(43)28-34(6,7)45-20-39(28)32(44)26(40)24(18-22-14-10-8-11-15-22)37-30(42)27(33(3,4)5)38-29(41)25(35)23-16-12-9-13-17-23/h8-17,21,24-28,40H,18-20,35H2,1-7H3,(H,36,43)(H,37,42)(H,38,41)/t24-,25-,26-,27+,28+/m0/s1" E14 InChIKey InChI 1.03 GKUGZHJDSRCEKG-APNLASKRSA-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 E14 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(2S)-2-amino-2-phenylacetyl]-N-[(2S,3S)-4-{(4R)-5,5-dimethyl-4-[(2-methylpropyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-L-valinamide" E14 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-(2-methylpropyl)-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 E14 "Create component" 2010-02-05 RCSB E14 "Modify aromatic_flag" 2011-06-04 RCSB E14 "Modify descriptor" 2011-06-04 RCSB E14 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E14 _pdbx_chem_comp_synonyms.name KNI-10673 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##