data_0HT # _chem_comp.id 0HT _chem_comp.name "methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H48 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2011-07-13 _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 520.705 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0HT _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 5ER1 _chem_comp.pdbx_subcomponent_list "GKL ILE 0A9" _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 0HT O O O 0 1 N N N 34.840 -8.235 4.781 5.367 -0.206 1.618 O1 GKL 1 0HT C C C 0 1 N N S 36.070 -8.609 4.196 5.693 -0.522 0.264 C1 GKL 2 0HT CZ CZ C 0 1 N N N 36.400 -10.083 4.470 4.519 -0.150 -0.644 C2 GKL 3 0HT CA CA C 0 1 N N S 36.043 -8.275 2.710 6.934 0.267 -0.159 C3 GKL 4 0HT N N N 0 1 N N N 34.883 -8.914 2.070 6.662 1.706 -0.043 N1 GKL 5 0HT CB CB C 0 1 N N N 35.924 -6.755 2.611 8.108 -0.104 0.749 C4 GKL 6 0HT CG CG C 0 1 N N N 36.942 -6.137 1.653 9.379 0.583 0.246 C5 GKL 7 0HT CD2 CD2 C 0 1 N N N 38.387 -6.496 2.004 10.510 0.364 1.253 C6 GKL 8 0HT CD1 CD1 C 0 1 N N N 36.887 -4.609 1.628 9.778 -0.009 -1.107 C7 GKL 9 0HT N1 N1 N 0 1 N N N 35.367 -10.819 4.846 3.328 -0.908 -0.239 N2 GKL 10 0HT CA1 CA1 C 0 1 N N S 35.518 -12.055 5.633 2.148 -0.484 -1.005 C8 GKL 11 0HT C1 C1 C 0 1 N N N 36.981 -12.480 5.668 0.972 -0.336 -0.075 C GKL 12 0HT O1 O1 O 0 1 N N N 37.553 -12.883 4.645 1.060 -0.704 1.078 O GKL 13 0HT CB1 CB1 C 0 1 N N N 34.804 -13.222 4.947 1.827 -1.534 -2.070 C10 GKL 14 0HT CG1 CG1 C 0 1 N N N 35.114 -14.574 5.595 3.029 -1.698 -3.003 C11 GKL 15 0HT CG2 CG2 C 0 1 N N N 33.281 -13.090 4.968 1.522 -2.871 -1.392 C12 GKL 16 0HT N2 N2 N 0 1 N N N 37.541 -12.380 6.853 -0.178 0.206 -0.523 N ILE 17 0HT CA2 CA2 C 0 1 N N S 38.921 -12.796 7.111 -1.283 0.452 0.406 CA ILE 18 0HT C2 C2 C 0 1 N N N 39.055 -14.301 6.873 -2.580 0.508 -0.359 C ILE 19 0HT O2 O2 O 0 1 N N N 38.296 -15.106 7.434 -2.567 0.566 -1.571 O ILE 20 0HT CB2 CB2 C 0 1 N N S 39.304 -12.470 8.554 -1.058 1.783 1.126 CB ILE 21 0HT CG11 CG11 C 0 0 N N N 40.663 -13.047 8.955 -2.139 1.976 2.191 CG1 ILE 22 0HT CG21 CG21 C 0 0 N N N 38.301 -13.010 9.575 -1.130 2.928 0.113 CG2 ILE 23 0HT CD11 CD11 C 0 0 N N N 41.491 -12.085 9.809 -1.963 0.928 3.292 CD1 ILE 24 0HT N3 N3 N 0 1 N N N 40.014 -14.628 6.030 -3.754 0.493 0.302 N 0A9 25 0HT CA3 CA3 C 0 1 N N S 40.310 -16.018 5.655 -5.013 0.613 -0.437 CA 0A9 26 0HT C3 C3 C 0 1 N N N 41.660 -16.440 6.239 -5.326 2.069 -0.665 C 0A9 27 0HT CB3 CB3 C 0 1 N N N 40.372 -16.147 4.131 -6.142 -0.031 0.370 CB 0A9 28 0HT CG3 CG3 C 0 1 Y N N 39.024 -16.506 3.502 -5.892 -1.512 0.494 CG 0A9 29 0HT CD12 CD12 C 0 0 Y N N 37.832 -16.111 4.123 -5.161 -2.003 1.560 CD1 0A9 30 0HT CD21 CD21 C 0 0 Y N N 38.981 -17.228 2.303 -6.397 -2.379 -0.456 CD2 0A9 31 0HT CE1 CE1 C 0 1 Y N N 36.599 -16.436 3.544 -4.931 -3.361 1.673 CE1 0A9 32 0HT CE2 CE2 C 0 1 Y N N 37.748 -17.552 1.724 -6.167 -3.738 -0.344 CE2 0A9 33 0HT CZ1 CZ1 C 0 1 Y N N 36.557 -17.156 2.344 -5.432 -4.228 0.720 CZ 0A9 34 0HT O3 O3 O 0 1 N N N 42.386 -17.251 5.646 -4.573 2.920 -0.253 O 0A9 35 0HT CM CM C 0 1 N N N 43.145 -14.966 7.256 -6.675 3.842 -1.510 CM 0A9 36 0HT OXT OXT O 0 1 N N N 42.098 -15.900 7.477 -6.439 2.421 -1.327 OXT 0A9 37 0HT HZA HZA H 0 1 N N N 36.801 -10.516 3.541 4.317 0.918 -0.559 H1 GKL 38 0HT HZB HZB H 0 1 N N N 37.147 -10.116 5.277 4.768 -0.391 -1.678 H2 GKL 39 0HT HA HA H 0 1 N N N 36.949 -8.639 2.203 7.184 0.027 -1.192 H3 GKL 40 0HT HN HN H 0 1 N N N 34.874 -8.689 1.096 6.530 1.973 0.921 H4 GKL 41 0HT HNA HNA H 0 1 N N N 34.945 -9.906 2.183 7.398 2.249 -0.472 H5 GKL 42 0HT HB HB H 0 1 N N N 34.915 -6.510 2.248 7.898 0.222 1.767 H6 GKL 43 0HT HBA HBA H 0 1 N N N 36.089 -6.330 3.612 8.250 -1.185 0.735 H7 GKL 44 0HT HG HG H 0 1 N N N 36.660 -6.556 0.676 9.195 1.652 0.134 H8 GKL 45 0HT HD2 HD2 H 0 1 N N N 39.069 -6.024 1.281 10.753 -0.698 1.300 H9 GKL 46 0HT HD2A HD2A H 0 0 N N N 38.619 -6.135 3.017 11.391 0.924 0.938 H10 GKL 47 0HT HD2B HD2B H 0 0 N N N 38.513 -7.588 1.966 10.193 0.708 2.237 H11 GKL 48 0HT HD1 HD1 H 0 1 N N N 37.640 -4.226 0.923 8.973 0.147 -1.824 H12 GKL 49 0HT HD1A HD1A H 0 0 N N N 35.886 -4.283 1.308 10.684 0.481 -1.465 H13 GKL 50 0HT HD1B HD1B H 0 0 N N N 37.095 -4.218 2.635 9.963 -1.078 -0.995 H14 GKL 51 0HT H H H 0 1 N N N 34.803 -10.215 5.409 3.482 -1.901 -0.332 H15 GKL 52 0HT HA1 HA1 H 0 1 N N N 35.111 -11.844 6.633 2.353 0.472 -1.487 H16 GKL 53 0HT HB1 HB1 H 0 1 N N N 35.185 -13.182 3.916 0.960 -1.213 -2.647 H17 GKL 54 0HT HG11 HG11 H 0 0 N N N 34.574 -15.370 5.060 3.864 -2.127 -2.448 H18 GKL 55 0HT HG12 HG12 H 0 0 N N N 36.196 -14.766 5.543 2.762 -2.360 -3.826 H19 GKL 56 0HT HG13 HG13 H 0 0 N N N 34.795 -14.558 6.647 3.318 -0.725 -3.398 H20 GKL 57 0HT HG21 HG21 H 0 0 N N N 32.830 -13.956 4.462 2.362 -3.158 -0.760 H21 GKL 58 0HT HG22 HG22 H 0 0 N N N 32.931 -13.052 6.010 0.625 -2.772 -0.781 H22 GKL 59 0HT HG23 HG23 H 0 0 N N N 32.986 -12.167 4.448 1.361 -3.636 -2.152 H23 GKL 60 0HT H1 H1 H 0 1 N N N 37.003 -12.005 7.608 -0.273 0.433 -1.461 H ILE 61 0HT HA2 HA2 H 0 1 N N N 39.593 -12.255 6.429 -1.328 -0.354 1.139 HA ILE 62 0HT HB2 HB2 H 0 1 N N N 39.325 -11.370 8.571 -0.077 1.778 1.600 HB ILE 63 0HT HG14 HG14 H 0 0 N N N 40.491 -13.965 9.536 -2.050 2.974 2.622 HG12 ILE 64 0HT HG15 HG15 H 0 0 N N N 41.228 -13.270 8.038 -3.122 1.863 1.736 HG13 ILE 65 0HT HG24 HG24 H 0 0 N N N 38.631 -12.744 10.590 -2.139 2.990 -0.295 HG21 ILE 66 0HT HG25 HG25 H 0 0 N N N 37.311 -12.570 9.384 -0.881 3.867 0.608 HG22 ILE 67 0HT HG26 HG26 H 0 0 N N N 38.239 -14.105 9.485 -0.421 2.744 -0.694 HG23 ILE 68 0HT HD11 HD11 H 0 0 N N N 42.452 -12.555 10.064 -2.770 1.025 4.018 HD11 ILE 69 0HT HD12 HD12 H 0 0 N N N 41.674 -11.159 9.245 -1.988 -0.069 2.851 HD12 ILE 70 0HT HD13 HD13 H 0 0 N N N 40.942 -11.849 10.733 -1.005 1.081 3.790 HD13 ILE 71 0HT HN2 HN2 H 0 1 N N N 40.565 -13.897 5.627 -3.766 0.403 1.268 HN2 0A9 72 0HT HA3 HA3 H 0 1 N N N 39.513 -16.665 6.051 -4.920 0.106 -1.398 HA 0A9 73 0HT HBC1 HBC1 H 0 0 N N N 40.700 -15.182 3.717 -6.178 0.416 1.364 HBC1 0A9 74 0HT HBC2 HBC2 H 0 0 N N N 41.091 -16.941 3.881 -7.093 0.136 -0.137 HBC2 0A9 75 0HT HD14 HD14 H 0 0 N N N 37.864 -15.556 5.049 -4.770 -1.325 2.304 HD1 0A9 76 0HT HD21 HD21 H 0 0 N N N 39.899 -17.535 1.825 -6.971 -1.996 -1.287 HD2 0A9 77 0HT HE1 HE1 H 0 1 N N N 35.680 -16.131 4.023 -4.360 -3.744 2.505 HE1 0A9 78 0HT HE2 HE2 H 0 1 N N N 37.716 -18.108 0.799 -6.561 -4.416 -1.086 HE2 0A9 79 0HT HZ HZ H 0 1 N N N 35.606 -17.406 1.897 -5.252 -5.290 0.808 HZ 0A9 80 0HT HMC1 HMC1 H 0 0 N N N 43.478 -14.553 8.220 -6.748 4.327 -0.536 HMC1 0A9 81 0HT HMC2 HMC2 H 0 0 N N N 43.989 -15.471 6.763 -5.850 4.278 -2.072 HMC2 0A9 82 0HT HMC3 HMC3 H 0 0 N N N 42.779 -14.151 6.614 -7.606 3.988 -2.058 HMC3 0A9 83 0HT H47 H47 H 0 1 N N N 34.665 -7.320 4.594 5.175 0.730 1.769 H25 GKL 84 0HT H48 H48 H 0 1 N N N 36.885 -8.033 4.659 5.895 -1.589 0.178 H26 GKL 85 # 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 0HT O C SING N N 1 0HT C CZ SING N N 2 0HT C CA SING N N 3 0HT CZ HZA SING N N 4 0HT CZ HZB SING N N 5 0HT CZ N1 SING N N 6 0HT CA N SING N N 7 0HT CA CB SING N N 8 0HT CA HA SING N N 9 0HT N HN SING N N 10 0HT N HNA SING N N 11 0HT CB CG SING N N 12 0HT CB HB SING N N 13 0HT CB HBA SING N N 14 0HT CG CD2 SING N N 15 0HT CG CD1 SING N N 16 0HT CG HG SING N N 17 0HT CD2 HD2 SING N N 18 0HT CD2 HD2A SING N N 19 0HT CD2 HD2B SING N N 20 0HT CD1 HD1 SING N N 21 0HT CD1 HD1A SING N N 22 0HT CD1 HD1B SING N N 23 0HT N1 CA1 SING N N 24 0HT N1 H SING N N 25 0HT CA1 C1 SING N N 26 0HT CA1 CB1 SING N N 27 0HT CA1 HA1 SING N N 28 0HT C1 O1 DOUB N N 29 0HT C1 N2 SING N N 30 0HT CB1 CG1 SING N N 31 0HT CB1 CG2 SING N N 32 0HT CB1 HB1 SING N N 33 0HT CG1 HG11 SING N N 34 0HT CG1 HG12 SING N N 35 0HT CG1 HG13 SING N N 36 0HT CG2 HG21 SING N N 37 0HT CG2 HG22 SING N N 38 0HT CG2 HG23 SING N N 39 0HT N2 CA2 SING N N 40 0HT N2 H1 SING N N 41 0HT CA2 C2 SING N N 42 0HT CA2 CB2 SING N N 43 0HT CA2 HA2 SING N N 44 0HT C2 O2 DOUB N N 45 0HT C2 N3 SING N N 46 0HT CB2 CG11 SING N N 47 0HT CB2 CG21 SING N N 48 0HT CB2 HB2 SING N N 49 0HT CG11 CD11 SING N N 50 0HT CG11 HG14 SING N N 51 0HT CG11 HG15 SING N N 52 0HT CG21 HG24 SING N N 53 0HT CG21 HG25 SING N N 54 0HT CG21 HG26 SING N N 55 0HT CD11 HD11 SING N N 56 0HT CD11 HD12 SING N N 57 0HT CD11 HD13 SING N N 58 0HT N3 CA3 SING N N 59 0HT N3 HN2 SING N N 60 0HT CA3 C3 SING N N 61 0HT CA3 CB3 SING N N 62 0HT CA3 HA3 SING N N 63 0HT C3 O3 DOUB N N 64 0HT C3 OXT SING N N 65 0HT CB3 CG3 SING N N 66 0HT CB3 HBC1 SING N N 67 0HT CB3 HBC2 SING N N 68 0HT CG3 CD12 SING Y N 69 0HT CG3 CD21 DOUB Y N 70 0HT CD12 CE1 DOUB Y N 71 0HT CD12 HD14 SING N N 72 0HT CD21 CE2 SING Y N 73 0HT CD21 HD21 SING N N 74 0HT CE1 CZ1 SING Y N 75 0HT CE1 HE1 SING N N 76 0HT CE2 CZ1 DOUB Y N 77 0HT CE2 HE2 SING N N 78 0HT CZ1 HZ SING N N 79 0HT CM HMC1 SING N N 80 0HT CM HMC2 SING N N 81 0HT CM HMC3 SING N N 82 0HT OXT CM SING N N 83 0HT O H47 SING N N 84 0HT C H48 SING N N 85 # 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 0HT SMILES ACDLabs 12.01 "O=C(OC)C(NC(=O)C(NC(=O)C(NCC(O)C(N)CC(C)C)C(C)C)C(C)CC)Cc1ccccc1" 0HT SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC" 0HT SMILES CACTVS 3.370 "CC[CH](C)[CH](NC(=O)[CH](NC[CH](O)[CH](N)CC(C)C)C(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)OC" 0HT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O" 0HT SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(C(C)C)NCC(C(CC(C)C)N)O" 0HT InChI InChI 1.03 "InChI=1S/C28H48N4O5/c1-8-19(6)25(27(35)31-22(28(36)37-7)15-20-12-10-9-11-13-20)32-26(34)24(18(4)5)30-16-23(33)21(29)14-17(2)3/h9-13,17-19,21-25,30,33H,8,14-16,29H2,1-7H3,(H,31,35)(H,32,34)/t19-,21-,22-,23-,24-,25-/m0/s1" 0HT InChIKey InChI 1.03 JAELWYBMQVXTOC-ACUVNOOJSA-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 0HT "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate" 0HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-azanyl-2-hydroxy-5-methyl-hexyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0HT "Create component" 2008-09-14 RCSB 0HT "Other modification" 2010-09-28 RCSB 0HT "Modify aromatic_flag" 2011-06-04 RCSB 0HT "Modify descriptor" 2011-06-04 RCSB #