data_PLH # _chem_comp.id PLH _chem_comp.name "METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H27 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces HAP _chem_comp.formula_weight 349.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1MNC _chem_comp.pdbx_subcomponent_list ? _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 PLH C1 C1 C 0 1 N N N -1.385 30.552 22.464 -1.030 -0.326 3.520 C1 PLH 1 PLH C2 C2 C 0 1 N N N -2.456 29.699 22.961 -0.860 -0.886 2.131 C2 PLH 2 PLH C3 C3 C 0 1 N N R -2.815 28.604 21.925 0.308 -0.184 1.438 C3 PLH 3 PLH C4 C4 C 0 1 N N N -1.646 27.678 21.507 1.590 -0.414 2.241 C4 PLH 4 PLH C5 C5 C 0 1 N N N -1.795 26.672 20.349 2.215 0.934 2.601 C5 PLH 5 PLH C6 C6 C 0 1 N N N -1.848 27.420 18.993 3.419 0.710 3.518 C6 PLH 6 PLH C7 C7 C 0 1 N N N -0.538 25.805 20.277 2.672 1.642 1.323 C7 PLH 7 PLH C8 C8 C 0 1 N N N -3.984 27.850 22.395 0.478 -0.744 0.049 C8 PLH 8 PLH C9 C9 C 0 1 N N S -6.301 27.138 22.059 0.483 -0.478 -2.372 C9 PLH 9 PLH C10 C10 C 0 1 N N N -6.432 25.780 21.531 1.912 -0.546 -2.845 C10 PLH 10 PLH C11 C11 C 0 1 N N N -6.976 23.528 22.079 4.171 0.359 -2.963 C11 PLH 11 PLH C12 C12 C 0 1 N N N -7.558 27.865 21.554 -0.323 0.416 -3.315 C12 PLH 12 PLH C13 C13 C 0 1 Y N N -7.778 29.172 22.190 -1.752 0.484 -2.842 C13 PLH 13 PLH C14 C14 C 0 1 Y N N -7.481 30.353 21.553 -2.140 1.467 -1.951 C14 PLH 14 PLH C15 C15 C 0 1 Y N N -7.690 31.570 22.172 -3.451 1.530 -1.518 C15 PLH 15 PLH C16 C16 C 0 1 Y N N -8.199 31.597 23.470 -4.375 0.609 -1.976 C16 PLH 16 PLH C17 C17 C 0 1 Y N N -8.479 30.452 24.145 -3.987 -0.373 -2.867 C17 PLH 17 PLH C18 C18 C 0 1 Y N N -8.281 29.258 23.483 -2.677 -0.433 -3.304 C18 PLH 18 PLH N1 N1 N 0 1 N N N -0.151 30.506 22.986 -2.006 -0.797 4.321 N1 PLH 19 PLH N2 N2 N 0 1 N N N -5.129 27.823 21.657 0.443 0.077 -1.017 N2 PLH 20 PLH N3 N3 N 0 1 N N N -6.776 24.886 22.438 2.789 0.409 -2.479 N3 PLH 21 PLH O1 O1 O 0 1 N N N 0.861 31.185 22.581 -2.166 -0.271 5.626 O1 PLH 22 PLH O2 O2 O 0 1 N N N -1.656 31.307 21.532 -0.289 0.548 3.916 O2 PLH 23 PLH O3 O3 O 0 1 N N N -3.921 27.237 23.466 0.648 -1.935 -0.107 O3 PLH 24 PLH O4 O4 O 0 1 N N N -6.218 25.576 20.317 2.274 -1.461 -3.554 O4 PLH 25 PLH H21 1H2 H 0 1 N N N -2.205 29.259 23.954 -1.773 -0.722 1.559 H21 PLH 26 PLH H22 2H2 H 0 1 N N N -3.351 30.293 23.259 -0.657 -1.955 2.193 H22 PLH 27 PLH H3 H3 H 0 1 N N N -3.065 29.137 20.978 0.105 0.884 1.376 H3 PLH 28 PLH H41 1H4 H 0 1 N N N -0.758 28.318 21.294 1.353 -0.960 3.154 H41 PLH 29 PLH H42 2H4 H 0 1 N N N -1.312 27.115 22.410 2.294 -0.993 1.644 H42 PLH 30 PLH H5 H5 H 0 1 N N N -2.721 26.077 20.527 1.478 1.551 3.114 H5 PLH 31 PLH H61 1H6 H 0 1 N N N -1.955 26.692 18.155 3.865 1.671 3.774 H61 PLH 32 PLH H62 2H6 H 0 1 N N N -2.648 28.195 18.976 3.094 0.206 4.428 H62 PLH 33 PLH H63 3H6 H 0 1 N N N -0.967 28.089 18.852 4.157 0.093 3.005 H63 PLH 34 PLH H71 1H7 H 0 1 N N N -0.645 25.077 19.439 3.328 0.981 0.757 H71 PLH 35 PLH H72 2H7 H 0 1 N N N 0.392 26.413 20.193 1.802 1.896 0.718 H72 PLH 36 PLH H73 3H7 H 0 1 N N N -0.311 25.304 21.247 3.211 2.552 1.585 H73 PLH 37 PLH H9 H9 H 0 1 N N N -6.210 27.105 23.169 0.054 -1.480 -2.366 H9 PLH 38 PLH H111 1H11 H 0 0 N N N -7.266 22.772 22.845 4.726 1.209 -2.565 H111 PLH 39 PLH H112 2H11 H 0 0 N N N -7.725 23.493 21.254 4.639 -0.567 -2.630 H112 PLH 40 PLH H113 3H11 H 0 0 N N N -6.055 23.165 21.564 4.177 0.399 -4.052 H113 PLH 41 PLH H121 1H12 H 0 0 N N N -7.535 27.965 20.443 0.105 1.418 -3.321 H121 PLH 42 PLH H122 2H12 H 0 0 N N N -8.458 27.216 21.663 -0.293 0.002 -4.323 H122 PLH 43 PLH H14 H14 H 0 1 N N N -7.069 30.323 20.530 -1.418 2.187 -1.594 H14 PLH 44 PLH H15 H15 H 0 1 N N N -7.454 32.505 21.638 -3.753 2.297 -0.821 H15 PLH 45 PLH H16 H16 H 0 1 N N N -8.386 32.556 23.980 -5.399 0.657 -1.636 H16 PLH 46 PLH H17 H17 H 0 1 N N N -8.850 30.490 25.183 -4.709 -1.093 -3.224 H17 PLH 47 PLH H18 H18 H 0 1 N N N -8.537 28.325 24.013 -2.375 -1.201 -4.001 H18 PLH 48 PLH HN1 HN1 H 0 1 N N N 0.038 29.888 23.775 -2.598 -1.497 4.005 HN1 PLH 49 PLH HN2 HN2 H 0 1 N N N -5.108 28.332 20.773 0.390 1.037 -0.889 HN2 PLH 50 PLH HN3 HN3 H 0 1 N N N -6.884 25.235 23.390 2.505 1.131 -1.896 HN3 PLH 51 PLH HO1 HO1 H 0 1 N N N 1.735 31.152 22.950 -2.911 -0.739 6.027 HO1 PLH 52 # 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 PLH C1 C2 SING N N 1 PLH C1 N1 SING N N 2 PLH C1 O2 DOUB N N 3 PLH C2 C3 SING N N 4 PLH C2 H21 SING N N 5 PLH C2 H22 SING N N 6 PLH C3 C4 SING N N 7 PLH C3 C8 SING N N 8 PLH C3 H3 SING N N 9 PLH C4 C5 SING N N 10 PLH C4 H41 SING N N 11 PLH C4 H42 SING N N 12 PLH C5 C6 SING N N 13 PLH C5 C7 SING N N 14 PLH C5 H5 SING N N 15 PLH C6 H61 SING N N 16 PLH C6 H62 SING N N 17 PLH C6 H63 SING N N 18 PLH C7 H71 SING N N 19 PLH C7 H72 SING N N 20 PLH C7 H73 SING N N 21 PLH C8 N2 SING N N 22 PLH C8 O3 DOUB N N 23 PLH C9 C10 SING N N 24 PLH C9 C12 SING N N 25 PLH C9 N2 SING N N 26 PLH C9 H9 SING N N 27 PLH C10 N3 SING N N 28 PLH C10 O4 DOUB N N 29 PLH C11 N3 SING N N 30 PLH C11 H111 SING N N 31 PLH C11 H112 SING N N 32 PLH C11 H113 SING N N 33 PLH C12 C13 SING N N 34 PLH C12 H121 SING N N 35 PLH C12 H122 SING N N 36 PLH C13 C14 DOUB Y N 37 PLH C13 C18 SING Y N 38 PLH C14 C15 SING Y N 39 PLH C14 H14 SING N N 40 PLH C15 C16 DOUB Y N 41 PLH C15 H15 SING N N 42 PLH C16 C17 SING Y N 43 PLH C16 H16 SING N N 44 PLH C17 C18 DOUB Y N 45 PLH C17 H17 SING N N 46 PLH C18 H18 SING N N 47 PLH N1 O1 SING N N 48 PLH N1 HN1 SING N N 49 PLH N2 HN2 SING N N 50 PLH N3 HN3 SING N N 51 PLH O1 HO1 SING N N 52 # 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 PLH SMILES ACDLabs 10.04 "O=C(NO)CC(C(=O)NC(C(=O)NC)Cc1ccccc1)CC(C)C" PLH SMILES_CANONICAL CACTVS 3.341 "CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO" PLH SMILES CACTVS 3.341 "CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)CC(=O)NO" PLH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC" PLH SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccccc1)C(=O)NC" PLH InChI InChI 1.03 "InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1" PLH InChIKey InChI 1.03 MOPRTFSMCQNUCT-CABCVRRESA-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 PLH "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)butanediamide" PLH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N'-hydroxy-N-[(2S)-1-methylamino-1-oxo-3-phenyl-propan-2-yl]-2-(2-methylpropyl)butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PLH "Create component" 1999-07-08 RCSB PLH "Modify descriptor" 2011-06-04 RCSB #