data_HTA
# 
_chem_comp.id                                    HTA 
_chem_comp.name                                  "N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H29 N3 O5" 
_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                    2008-10-14 
_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                        379.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTA 
_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        1FBL 
_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 
HTA C1   C1   C 0 1 N N N 72.001 82.524 -10.253 -2.808 -0.310 2.409  C1   HTA 1  
HTA C2   C2   C 0 1 N N N 73.038 81.600 -9.503  -1.775 -0.865 1.463  C2   HTA 2  
HTA C3   C3   C 0 1 N N R 73.638 82.226 -8.205  -0.429 -0.186 1.722  C3   HTA 3  
HTA C4   C4   C 0 1 N N N 74.823 81.335 -7.760  0.604  -0.741 0.776  C4   HTA 4  
HTA C5   C5   C 0 1 N N N 72.540 82.266 -7.115  0.006  -0.450 3.165  C5   HTA 5  
HTA C6   C6   C 0 1 N N N 72.816 83.250 -5.930  0.262  0.881  3.872  C6   HTA 6  
HTA C7   C7   C 0 1 N N N 72.982 84.696 -6.384  0.569  0.623  5.349  C7   HTA 7  
HTA C8   C8   C 0 1 N N N 71.670 83.177 -4.946  1.454  1.584  3.219  C8   HTA 8  
HTA C9   C9   C 0 1 N N S 77.385 81.271 -7.337  2.181  -0.468 -1.060 C9   HTA 9  
HTA C10  C10  C 0 1 N N N 77.812 81.575 -5.875  3.575  -0.520 -0.490 C10  HTA 10 
HTA C11  C11  C 0 1 N N N 78.512 81.788 -8.306  2.172  0.420  -2.306 C11  HTA 11 
HTA C12  C12  C 0 1 Y N N 78.279 81.126 -9.632  0.779  0.472  -2.876 C12  HTA 12 
HTA C13  C13  C 0 1 Y N N 77.331 81.650 -10.478 -0.103 1.449  -2.455 C13  HTA 13 
HTA C14  C14  C 0 1 Y N N 78.947 79.959 -9.974  0.386  -0.454 -3.825 C14  HTA 14 
HTA C15  C15  C 0 1 Y N N 77.026 80.991 -11.666 -1.381 1.499  -2.977 C15  HTA 15 
HTA C16  C16  C 0 1 Y N N 78.648 79.305 -11.147 -0.892 -0.412 -4.345 C16  HTA 16 
HTA C17  C17  C 0 1 Y N N 77.680 79.819 -11.995 -1.779 0.566  -3.924 C17  HTA 17 
HTA C18  C18  C 0 1 N N N 78.777 80.694 -3.789  5.362  0.416  0.875  C18  HTA 18 
HTA C19  C19  C 0 1 N N N 76.512 79.996 -14.024 -3.139 -0.461 -5.375 C19  HTA 19 
HTA N1   N1   N 0 1 N N N 70.752 82.074 -10.284 -4.076 -0.763 2.363  N1   HTA 20 
HTA N2   N2   N 0 1 N N N 76.060 81.925 -7.698  1.264  0.083  -0.060 N2   HTA 21 
HTA N3   N3   N 0 1 N N N 78.283 80.538 -5.160  3.996  0.448  0.347  N3   HTA 22 
HTA O1   O1   O 0 1 N N N 69.658 82.893 -10.981 -5.047 -0.242 3.251  O1   HTA 23 
HTA O2   O2   O 0 1 N N N 72.337 83.616 -10.803 -2.498 0.544  3.211  O2   HTA 24 
HTA O3   O3   O 0 1 N N N 74.634 80.214 -7.524  0.842  -1.930 0.768  O3   HTA 25 
HTA O4   O4   O 0 1 N N N 77.743 82.726 -5.425  4.317  -1.432 -0.784 O4   HTA 26 
HTA O5   O5   O 0 1 N N N 77.370 79.158 -13.186 -3.036 0.613  -4.439 O5   HTA 27 
HTA H21  1H2  H 0 1 N N N 72.584 80.605 -9.281  -2.085 -0.677 0.435  H21  HTA 28 
HTA H22  2H2  H 0 1 N N N 73.853 81.287 -10.196 -1.676 -1.939 1.621  H22  HTA 29 
HTA H3   H3   H 0 1 N N N 73.997 83.266 -8.380  -0.527 0.887  1.563  H3   HTA 30 
HTA H51  1H5  H 0 1 N N N 71.549 82.487 -7.575  -0.781 -0.994 3.688  H51  HTA 31 
HTA H52  2H5  H 0 1 N N N 72.348 81.239 -6.725  0.919  -1.044 3.166  H52  HTA 32 
HTA H6   H6   H 0 1 N N N 73.776 82.934 -5.459  -0.621 1.512  3.790  H6   HTA 33 
HTA H71  1H7  H 0 1 N N N 73.178 85.397 -5.539  0.752  1.572  5.853  H71  HTA 34 
HTA H72  2H7  H 0 1 N N N 73.774 84.780 -7.164  -0.278 0.122  5.815  H72  HTA 35 
HTA H73  3H7  H 0 1 N N N 72.101 85.029 -6.981  1.454  -0.008 5.431  H73  HTA 36 
HTA H81  1H8  H 0 1 N N N 71.866 83.878 -4.101  2.311  0.910  3.206  H81  HTA 37 
HTA H82  2H8  H 0 1 N N N 70.683 83.364 -5.430  1.195  1.863  2.198  H82  HTA 38 
HTA H83  3H8  H 0 1 N N N 71.478 82.135 -4.595  1.704  2.479  3.788  H83  HTA 39 
HTA H9   H9   H 0 1 N N N 77.246 80.169 -7.438  1.861  -1.474 -1.330 H9   HTA 40 
HTA H111 1H11 H 0 0 N N N 78.559 82.900 -8.371  2.492  1.427  -2.036 H111 HTA 41 
HTA H112 2H11 H 0 0 N N N 79.541 81.627 -7.908  2.855  0.010  -3.050 H112 HTA 42 
HTA H13  H13  H 0 1 N N N 76.820 82.589 -10.206 0.206  2.175  -1.718 H13  HTA 43 
HTA H14  H14  H 0 1 N N N 79.723 79.547 -9.307  1.078  -1.216 -4.153 H14  HTA 44 
HTA H15  H15  H 0 1 N N N 76.262 81.399 -12.349 -2.071 2.262  -2.647 H15  HTA 45 
HTA H16  H16  H 0 1 N N N 79.180 78.374 -11.405 -1.199 -1.139 -5.082 H16  HTA 46 
HTA H181 1H18 H 0 0 N N N 79.167 79.834 -3.196  5.519  1.273  1.530  H181 HTA 47 
HTA H182 2H18 H 0 0 N N N 79.565 81.482 -3.801  5.512  -0.504 1.439  H182 HTA 48 
HTA H183 3H18 H 0 0 N N N 77.969 81.178 -3.191  6.072  0.455  0.049  H183 HTA 49 
HTA H191 1H19 H 0 0 N N N 76.264 79.468 -14.974 -4.136 -0.464 -5.816 H191 HTA 50 
HTA H192 2H19 H 0 0 N N N 75.595 80.326 -13.481 -2.394 -0.332 -6.160 H192 HTA 51 
HTA H193 3H19 H 0 0 N N N 76.963 80.998 -14.210 -2.966 -1.407 -4.862 H193 HTA 52 
HTA HN1  HN1  H 0 1 N N N 70.642 81.176 -9.812  -4.324 -1.447 1.721  HN1  HTA 53 
HTA HN2  HN2  H 0 1 N N N 75.990 82.914 -7.935  1.131  1.042  -0.000 HN2  HTA 54 
HTA HN3  HN3  H 0 1 N N N 78.265 79.644 -5.651  3.395  1.165  0.601  HN3  HTA 55 
HTA HO1  HO1  H 0 1 N N N 68.764 82.571 -11.003 -5.879 -0.695 3.055  HO1  HTA 56 
# 
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 
HTA C1  C2   SING N N 1  
HTA C1  N1   SING N N 2  
HTA C1  O2   DOUB N N 3  
HTA C2  C3   SING N N 4  
HTA C2  H21  SING N N 5  
HTA C2  H22  SING N N 6  
HTA C3  C4   SING N N 7  
HTA C3  C5   SING N N 8  
HTA C3  H3   SING N N 9  
HTA C4  N2   SING N N 10 
HTA C4  O3   DOUB N N 11 
HTA C5  C6   SING N N 12 
HTA C5  H51  SING N N 13 
HTA C5  H52  SING N N 14 
HTA C6  C7   SING N N 15 
HTA C6  C8   SING N N 16 
HTA C6  H6   SING N N 17 
HTA C7  H71  SING N N 18 
HTA C7  H72  SING N N 19 
HTA C7  H73  SING N N 20 
HTA C8  H81  SING N N 21 
HTA C8  H82  SING N N 22 
HTA C8  H83  SING N N 23 
HTA C9  C10  SING N N 24 
HTA C9  C11  SING N N 25 
HTA C9  N2   SING N N 26 
HTA C9  H9   SING N N 27 
HTA C10 N3   SING N N 28 
HTA C10 O4   DOUB N N 29 
HTA C11 C12  SING N N 30 
HTA C11 H111 SING N N 31 
HTA C11 H112 SING N N 32 
HTA C12 C13  DOUB Y N 33 
HTA C12 C14  SING Y N 34 
HTA C13 C15  SING Y N 35 
HTA C13 H13  SING N N 36 
HTA C14 C16  DOUB Y N 37 
HTA C14 H14  SING N N 38 
HTA C15 C17  DOUB Y N 39 
HTA C15 H15  SING N N 40 
HTA C16 C17  SING Y N 41 
HTA C16 H16  SING N N 42 
HTA C17 O5   SING N N 43 
HTA C18 N3   SING N N 44 
HTA C18 H181 SING N N 45 
HTA C18 H182 SING N N 46 
HTA C18 H183 SING N N 47 
HTA C19 O5   SING N N 48 
HTA C19 H191 SING N N 49 
HTA C19 H192 SING N N 50 
HTA C19 H193 SING N N 51 
HTA N1  O1   SING N N 52 
HTA N1  HN1  SING N N 53 
HTA N2  HN2  SING N N 54 
HTA N3  HN3  SING N N 55 
HTA O1  HO1  SING N N 56 
# 
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 
HTA SMILES           ACDLabs              10.04 O=C(NO)CC(C(=O)NC(C(=O)NC)Cc1ccc(OC)cc1)CC(C)C                                                                                                                                     
HTA InChI            InChI                1.02b InChI=1/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1/f/h20-22H 
HTA InChIKey         InChI                1.02b QYZPDCGWIJYZMN-PWNVDXCHDO                                                                                                                                                          
HTA SMILES_CANONICAL CACTVS               3.341 CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)CC(=O)NO                                                                                                                             
HTA SMILES           CACTVS               3.341 CNC(=O)[CH](Cc1ccc(OC)cc1)NC(=O)[CH](CC(C)C)CC(=O)NO                                                                                                                               
HTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)NC                                                                                                                            
HTA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC                                                                                                                                     
# 
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 
HTA "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-N~4~-hydroxy-N~1~-[(1S)-1-(4-methoxybenzyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide   
HTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N'-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-methylamino-1-oxo-propan-2-yl]-2-(2-methylpropyl)butanediamide" 
# 
