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 
# 
