data_A68 # _chem_comp.id A68 _chem_comp.name "N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H43 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-06 _chem_comp.pdbx_modified_date 2012-06-01 _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 561.733 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A68 _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 3SA9 _chem_comp.pdbx_subcomponent_list "ACE ILE FV0 4OS" _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 A68 C27 C27 C 0 1 N N N 21.530 25.278 10.769 -6.041 1.474 -0.404 C ACE 1 A68 O27 O27 O 0 1 N N N 21.789 24.556 11.728 -6.062 1.688 -1.597 O ACE 2 A68 C28 C28 C 0 1 N N N 20.979 24.687 9.504 -7.331 1.409 0.373 CH3 ACE 3 A68 N27 N27 N 0 1 N N N 21.732 26.598 10.743 -4.864 1.295 0.228 N ILE 4 A68 C22 C22 C 0 1 N N S 22.304 27.361 11.851 -3.619 1.245 -0.543 CA ILE 5 A68 C21 C21 C 0 1 N N N 21.283 28.348 12.367 -2.688 0.232 0.071 C ILE 6 A68 O22 O22 O 0 1 N N N 21.102 29.393 11.752 -3.003 -0.339 1.094 O ILE 7 A68 C23 C23 C 0 1 N N S 23.554 28.134 11.420 -2.955 2.623 -0.528 CB ILE 8 A68 C25 C25 C 0 1 N N N 24.547 27.332 10.569 -2.822 3.109 0.917 CG1 ILE 9 A68 C24 C24 C 0 1 N N N 24.227 28.728 12.645 -3.812 3.612 -1.321 CG2 ILE 10 A68 C26 C26 C 0 1 N N N 25.034 26.102 11.281 -1.824 2.222 1.664 CD1 ILE 11 A68 N11 N11 N 0 1 N N N 19.277 31.583 15.330 3.109 -1.548 0.026 N11 FV0 12 A68 C12 C12 C 0 1 N N N 20.068 32.595 16.089 3.748 -1.999 -1.212 C12 FV0 13 A68 C13 C13 C 0 1 N N N 21.584 32.360 16.002 4.294 -3.415 -1.018 C13 FV0 14 A68 C14 C14 C 0 1 N N N 22.100 32.445 14.559 3.138 -4.368 -0.705 C14 FV0 15 A68 C15 C15 C 0 1 N N N 22.324 33.341 16.918 4.998 -3.871 -2.297 C15 FV0 16 A68 C16 C16 C 0 1 N N N 19.034 30.327 16.090 1.706 -1.880 0.289 C16 FV0 17 A68 C17 C17 C 0 1 N N R 19.939 29.253 15.462 0.803 -0.833 -0.366 C17 FV0 18 A68 O18 O18 O 0 1 N N N 19.980 28.136 16.332 0.947 -0.901 -1.786 O18 FV0 19 A68 C19 C19 C 0 1 N N S 19.522 28.780 14.064 -0.654 -1.108 0.012 C19 FV0 20 A68 N20 N20 N 0 1 N N N 20.608 28.010 13.474 -1.506 -0.040 -0.516 N20 FV0 21 A68 C32 C32 C 0 1 N N N 18.227 27.939 14.055 -1.091 -2.449 -0.582 C32 FV0 22 A68 C33 C33 C 0 1 Y N N 18.162 26.293 12.131 -3.579 -2.360 -0.841 C33 FV0 23 A68 C34 C34 C 0 1 Y N N 17.901 25.956 10.804 -4.856 -2.662 -0.406 C34 FV0 24 A68 C35 C35 C 0 1 Y N N 17.352 26.913 9.961 -5.037 -3.382 0.760 C35 FV0 25 A68 C36 C36 C 0 1 Y N N 17.090 28.192 10.434 -3.942 -3.801 1.491 C36 FV0 26 A68 C37 C37 C 0 1 Y N N 17.361 28.518 11.763 -2.665 -3.499 1.057 C37 FV0 27 A68 C38 C38 C 0 1 Y N N 17.908 27.568 12.613 -2.483 -2.779 -0.109 C38 FV0 28 A68 S8 S8 S 0 1 N N N 17.932 32.206 14.629 3.971 -0.662 1.129 S 4OS 29 A68 O9 O9 O 0 1 N N N 18.440 32.989 13.524 5.341 -0.966 0.904 OB1 4OS 30 A68 O10 O10 O 0 1 N N N 17.151 31.127 14.159 3.329 -0.849 2.383 OB2 4OS 31 A68 C5 C5 C 0 1 Y N N 17.048 33.141 15.644 3.763 1.037 0.710 CG 4OS 32 A68 C4 C4 C 0 1 Y N N 17.287 34.509 15.729 2.717 1.758 1.255 CD1 4OS 33 A68 C6 C6 C 0 1 Y N N 16.052 32.584 16.461 4.646 1.646 -0.162 CD2 4OS 34 A68 C3 C3 C 0 1 Y N N 16.562 35.309 16.621 2.552 3.091 0.929 CE1 4OS 35 A68 C7 C7 C 0 1 Y N N 15.325 33.381 17.360 4.481 2.976 -0.496 CE2 4OS 36 A68 C2 C2 C 0 1 Y N N 15.580 34.750 17.430 3.436 3.704 0.054 CZ 4OS 37 A68 O1 O1 O 0 1 N N N 14.867 35.537 18.310 3.275 5.014 -0.269 OH 4OS 38 A68 C1 C1 C 0 1 N N N 15.320 36.845 18.663 4.223 5.580 -1.176 CH 4OS 39 A68 H28 H28 H 0 1 N N N 20.875 23.598 9.622 -7.113 1.209 1.423 H1 ACE 40 A68 H28A H28A H 0 0 N N N 19.994 25.128 9.292 -7.857 2.359 0.286 H2 ACE 41 A68 H28B H28B H 0 0 N N N 21.664 24.902 8.670 -7.956 0.610 -0.027 H3 ACE 42 A68 HN27 HN27 H 0 0 N N N 21.476 27.095 9.914 -4.841 1.198 1.193 H ILE 43 A68 H22 H22 H 0 1 N N N 22.586 26.645 12.637 -3.840 0.959 -1.571 HA ILE 44 A68 H23 H23 H 0 1 N N N 23.209 28.935 10.749 -1.966 2.555 -0.981 HB ILE 45 A68 H25 H25 H 0 1 N N N 24.045 27.025 9.640 -2.467 4.140 0.922 HG12 ILE 46 A68 H25A H25A H 0 0 N N N 25.412 27.972 10.342 -3.793 3.057 1.409 HG13 ILE 47 A68 H24 H24 H 0 1 N N N 25.125 29.284 12.337 -4.763 3.760 -0.809 HG21 ILE 48 A68 H24A H24A H 0 0 N N N 23.529 29.411 13.152 -3.289 4.564 -1.400 HG22 ILE 49 A68 H24B H24B H 0 0 N N N 24.514 27.920 13.334 -3.995 3.214 -2.319 HG23 ILE 50 A68 H26 H26 H 0 1 N N N 25.741 25.560 10.636 -0.930 2.089 1.055 HD11 ILE 51 A68 H26A H26A H 0 0 N N N 25.539 26.394 12.214 -1.553 2.695 2.608 HD12 ILE 52 A68 H26B H26B H 0 0 N N N 24.179 25.451 11.515 -2.278 1.251 1.860 HD13 ILE 53 A68 H12 H12 H 0 1 N N N 19.848 33.589 15.673 3.016 -2.000 -2.020 H12 FV0 54 A68 H12A H12A H 0 0 N N N 19.770 32.544 17.147 4.567 -1.326 -1.464 H12A FV0 55 A68 H13 H13 H 0 1 N N N 21.786 31.335 16.347 5.003 -3.421 -0.190 H13 FV0 56 A68 H14 H14 H 0 1 N N N 23.186 32.271 14.547 3.504 -5.395 -0.704 H14 FV0 57 A68 H14A H14A H 0 0 N N N 21.599 31.682 13.945 2.726 -4.129 0.276 H14A FV0 58 A68 H14B H14B H 0 0 N N N 21.884 33.443 14.151 2.362 -4.260 -1.462 H14B FV0 59 A68 H15 H15 H 0 1 N N N 23.407 33.163 16.847 5.821 -3.192 -2.520 H15 FV0 60 A68 H15A H15A H 0 0 N N N 22.101 34.372 16.607 5.387 -4.879 -2.158 H15A FV0 61 A68 H15B H15B H 0 0 N N N 21.995 33.192 17.957 4.288 -3.865 -3.124 H15B FV0 62 A68 H16 H16 H 0 1 N N N 19.283 30.466 17.152 1.482 -2.863 -0.124 H16 FV0 63 A68 H16A H16A H 0 0 N N N 17.977 30.031 16.016 1.531 -1.889 1.365 H16A FV0 64 A68 H17 H17 H 0 1 N N N 20.924 29.726 15.331 1.087 0.160 -0.019 H17 FV0 65 A68 HO18 HO18 H 0 0 N N N 20.536 27.463 15.958 0.711 -1.759 -2.165 HO18 FV0 66 A68 H19 H19 H 0 1 N N N 19.311 29.683 13.473 -0.747 -1.144 1.097 H19 FV0 67 A68 HN20 HN20 H 0 0 N N N 20.871 27.161 13.932 -1.219 0.472 -1.288 HN20 FV0 68 A68 H32 H32 H 0 1 N N N 18.370 27.027 14.653 -1.082 -2.384 -1.670 H32 FV0 69 A68 H32A H32A H 0 0 N N N 17.399 28.523 14.483 -0.403 -3.231 -0.259 H32A FV0 70 A68 H33 H33 H 0 1 N N N 18.570 25.547 12.797 -3.437 -1.802 -1.754 H33 FV0 71 A68 H34 H34 H 0 1 N N N 18.123 24.965 10.437 -5.712 -2.335 -0.978 H34 FV0 72 A68 H35 H35 H 0 1 N N N 17.128 26.662 8.935 -6.035 -3.617 1.099 H35 FV0 73 A68 H36 H36 H 0 1 N N N 16.675 28.937 9.771 -4.084 -4.363 2.402 H36 FV0 74 A68 H37 H37 H 0 1 N N N 17.145 29.510 12.130 -1.809 -3.825 1.629 H37 FV0 75 A68 H4 H4 H 0 1 N N N 18.040 34.959 15.100 2.029 1.281 1.937 HD1 4OS 76 A68 H6 H6 H 0 1 N N N 15.842 31.527 16.397 5.462 1.080 -0.586 HD2 4OS 77 A68 H3 H3 H 0 1 N N N 16.767 36.368 16.681 1.735 3.654 1.356 HE1 4OS 78 A68 H7 H7 H 0 1 N N N 14.572 32.936 17.994 5.168 3.450 -1.181 HE2 4OS 79 A68 H1 H1 H 0 1 N N N 14.612 37.300 19.372 5.224 5.504 -0.751 HH1 4OS 80 A68 H1A H1A H 0 1 N N N 16.313 36.775 19.131 4.188 5.039 -2.122 HH2 4OS 81 A68 H1B H1B H 0 1 N N N 15.384 37.467 17.758 3.981 6.629 -1.348 HH3 4OS 82 # 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 A68 C1 O1 SING N N 1 A68 O1 C2 SING N N 2 A68 C2 C3 DOUB Y N 3 A68 C2 C7 SING Y N 4 A68 C3 C4 SING Y N 5 A68 C4 C5 DOUB Y N 6 A68 C5 C6 SING Y N 7 A68 C5 S8 SING N N 8 A68 C6 C7 DOUB Y N 9 A68 S8 O9 DOUB N N 10 A68 S8 O10 DOUB N N 11 A68 S8 N11 SING N N 12 A68 N11 C12 SING N N 13 A68 N11 C16 SING N N 14 A68 C12 C13 SING N N 15 A68 C13 C14 SING N N 16 A68 C13 C15 SING N N 17 A68 C16 C17 SING N N 18 A68 C17 O18 SING N N 19 A68 C17 C19 SING N N 20 A68 C19 N20 SING N N 21 A68 C19 C32 SING N N 22 A68 N20 C21 SING N N 23 A68 C21 C22 SING N N 24 A68 C21 O22 DOUB N N 25 A68 C22 C23 SING N N 26 A68 C22 N27 SING N N 27 A68 C23 C24 SING N N 28 A68 C23 C25 SING N N 29 A68 C25 C26 SING N N 30 A68 C27 N27 SING N N 31 A68 C27 O27 DOUB N N 32 A68 C27 C28 SING N N 33 A68 C32 C38 SING N N 34 A68 C33 C34 DOUB Y N 35 A68 C33 C38 SING Y N 36 A68 C34 C35 SING Y N 37 A68 C35 C36 DOUB Y N 38 A68 C36 C37 SING Y N 39 A68 C37 C38 DOUB Y N 40 A68 C1 H1 SING N N 41 A68 C1 H1A SING N N 42 A68 C1 H1B SING N N 43 A68 C3 H3 SING N N 44 A68 C4 H4 SING N N 45 A68 C6 H6 SING N N 46 A68 C7 H7 SING N N 47 A68 C12 H12 SING N N 48 A68 C12 H12A SING N N 49 A68 C13 H13 SING N N 50 A68 C14 H14 SING N N 51 A68 C14 H14A SING N N 52 A68 C14 H14B SING N N 53 A68 C15 H15 SING N N 54 A68 C15 H15A SING N N 55 A68 C15 H15B SING N N 56 A68 C16 H16 SING N N 57 A68 C16 H16A SING N N 58 A68 C17 H17 SING N N 59 A68 O18 HO18 SING N N 60 A68 C19 H19 SING N N 61 A68 N20 HN20 SING N N 62 A68 C22 H22 SING N N 63 A68 C23 H23 SING N N 64 A68 C24 H24 SING N N 65 A68 C24 H24A SING N N 66 A68 C24 H24B SING N N 67 A68 C25 H25 SING N N 68 A68 C25 H25A SING N N 69 A68 C26 H26 SING N N 70 A68 C26 H26A SING N N 71 A68 C26 H26B SING N N 72 A68 N27 HN27 SING N N 73 A68 C28 H28 SING N N 74 A68 C28 H28A SING N N 75 A68 C28 H28B SING N N 76 A68 C32 H32 SING N N 77 A68 C32 H32A SING N N 78 A68 C33 H33 SING N N 79 A68 C34 H34 SING N N 80 A68 C35 H35 SING N N 81 A68 C36 H36 SING N N 82 A68 C37 H37 SING N N 83 # 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 A68 SMILES ACDLabs 12.01 "O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2ccc(OC)cc2" A68 InChI InChI 1.03 "InChI=1S/C29H43N3O6S/c1-7-21(4)28(30-22(5)33)29(35)31-26(17-23-11-9-8-10-12-23)27(34)19-32(18-20(2)3)39(36,37)25-15-13-24(38-6)14-16-25/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26-,27+,28-/m0/s1" A68 InChIKey InChI 1.03 SMFNBADPJMISMS-PSRPIYIESA-N A68 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2" A68 SMILES CACTVS 3.370 "CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2" A68 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C" A68 SMILES "OpenEye OEToolkits" 1.7.2 "CCC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C" # 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 A68 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide" A68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3S)-2-acetamido-N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A68 "Create component" 2011-06-06 RCSB #