data_U17
# 
_chem_comp.id                                    U17 
_chem_comp.name                                  "METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L-LEUCINATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H33 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-03 
_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                        375.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U17 
_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        2GGB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
U17 O2   O2   O 0 1 N N N 11.720 0.163  18.271 -1.989 -2.269 1.683  O2   U17 1  
U17 C10  C10  C 0 1 N N N 11.833 -0.576 17.344 -2.115 -1.673 0.635  C10  U17 2  
U17 C9   C9   C 0 1 N N S 11.331 0.051  16.089 -3.488 -1.448 0.056  C9   U17 3  
U17 C7   C7   C 0 1 N N R 12.114 1.337  15.887 -3.795 0.051  0.040  C7   U17 4  
U17 C3   C3   C 0 1 N N N 13.603 1.135  16.144 -5.234 0.272  -0.430 C3   U17 5  
U17 C6   C6   C 0 1 N N N 14.652 0.893  15.458 -5.501 1.773  -0.566 C6   U17 6  
U17 C2   C2   C 0 1 N N N 15.826 0.881  15.135 -6.940 1.994  -1.036 C2   U17 7  
U17 C5   C5   C 0 1 N N N 17.079 1.025  15.026 -7.208 3.494  -1.172 C5   U17 8  
U17 N1   N1   N 0 1 N N N 11.559 2.233  14.848 -3.632 0.599  1.393  N1   U17 9  
U17 O1   O1   O 0 1 N N N 9.966  0.367  16.348 -4.459 -2.124 0.858  O1   U17 10 
U17 N2   N2   N 0 1 N N N 12.327 -1.805 17.401 -1.027 -1.213 -0.014 N2   U17 11 
U17 C11  C11  C 0 1 N N S 12.673 -2.502 18.649 0.308  -1.432 0.548  C11  U17 12 
U17 C13  C13  C 0 1 N N N 11.553 -3.429 19.204 0.820  -2.810 0.124  C13  U17 13 
U17 O6   O6   O 0 1 N N N 11.907 -4.640 19.907 0.998  -2.836 -1.293 O6   U17 14 
U17 C12  C12  C 0 1 N N N 13.984 -3.192 18.374 1.248  -0.369 0.040  C12  U17 15 
U17 O3   O3   O 0 1 N N N 13.935 -3.817 17.334 0.842  0.488  -0.717 O3   U17 16 
U17 N3   N3   N 0 1 N N N 15.052 -3.088 19.193 2.539  -0.370 0.427  N3   U17 17 
U17 C14  C14  C 0 1 N N S 16.260 -3.927 19.218 3.452  0.664  -0.066 C14  U17 18 
U17 C15  C15  C 0 1 N N N 17.403 -3.011 19.687 4.603  0.843  0.925  C15  U17 19 
U17 C17  C17  C 0 1 N N N 18.716 -2.957 18.889 4.057  1.384  2.248  C17  U17 20 
U17 C18  C18  C 0 1 N N N 18.971 -1.493 18.541 5.186  1.446  3.279  C18  U17 21 
U17 C19  C19  C 0 1 N N N 19.934 -3.593 19.586 3.489  2.788  2.029  C19  U17 22 
U17 C16  C16  C 0 1 N N N 16.167 -5.155 20.132 4.004  0.248  -1.406 C16  U17 23 
U17 O4   O4   O 0 1 N N N 15.734 -5.033 21.275 3.668  -0.803 -1.898 O4   U17 24 
U17 O5   O5   O 0 1 N N N 16.575 -6.522 19.751 4.868  1.046  -2.053 O5   U17 25 
U17 C20  C20  C 0 1 N N N 16.458 -7.670 20.610 5.399  0.646  -3.344 C20  U17 26 
U17 H9   H9   H 0 1 N N N 11.436 -0.593 15.203 -3.522 -1.837 -0.961 H9   U17 27 
U17 H7   H7   H 0 1 N N N 11.943 2.078  16.681 -3.109 0.555  -0.641 H7   U17 28 
U17 H31  1H3  H 0 1 N N N 13.584 0.263  16.814 -5.923 -0.155 0.298  H31  U17 29 
U17 H32  2H3  H 0 1 N N N 13.820 2.206  16.267 -5.379 -0.212 -1.396 H32  U17 30 
U17 H61  1H6  H 0 1 N N N 14.588 1.917  15.062 -4.812 2.200  -1.294 H61  U17 31 
U17 H62  2H6  H 0 1 N N N 14.551 -0.201 15.506 -5.356 2.257  0.400  H62  U17 32 
U17 H21  1H2  H 0 1 N N N 15.717 1.936  14.842 -7.630 1.566  -0.308 H21  U17 33 
U17 H22  2H2  H 0 1 N N N 15.897 -0.214 15.205 -7.086 1.510  -2.002 H22  U17 34 
U17 H51  1H5  H 0 1 N N N 17.353 1.067  13.961 -6.518 3.921  -1.900 H51  U17 35 
U17 H52  2H5  H 0 1 N N N 17.385 1.959  15.520 -8.233 3.651  -1.507 H52  U17 36 
U17 H53  3H5  H 0 1 N N N 17.588 0.174  15.502 -7.062 3.978  -0.206 H53  U17 37 
U17 HN11 1HN1 H 0 0 N N N 11.434 3.149  15.229 -3.942 1.559  1.356  HN11 U17 38 
U17 HN12 2HN1 H 0 0 N N N 12.191 2.278  14.074 -4.282 0.106  1.986  HN12 U17 39 
U17 HO1  HO1  H 0 1 N N N 9.829  0.437  17.285 -4.396 -1.750 1.748  HO1  U17 40 
U17 HN2  HN2  H 0 1 N N N 12.474 -2.290 16.539 -1.128 -0.736 -0.852 HN2  U17 41 
U17 H11  H11  H 0 1 N N N 12.778 -1.788 19.479 0.257  -1.382 1.636  H11  U17 42 
U17 H131 1H13 H 0 0 N N N 10.975 -2.820 19.915 1.773  -3.010 0.614  H131 U17 43 
U17 H132 2H13 H 0 0 N N N 11.041 -3.791 18.300 0.096  -3.571 0.414  H132 U17 44 
U17 HO6  HO6  H 0 1 N N N 11.985 -5.355 19.287 1.320  -3.720 -1.518 HO6  U17 45 
U17 HN3  HN3  H 0 1 N N N 15.018 -2.349 19.866 2.863  -1.055 1.033  HN3  U17 46 
U17 H14  H14  H 0 1 N N N 16.418 -4.343 18.212 2.913  1.605  -0.172 H14  U17 47 
U17 H151 1H15 H 0 0 N N N 17.673 -3.351 20.698 5.087  -0.118 1.098  H151 U17 48 
U17 H152 2H15 H 0 0 N N N 16.988 -1.998 19.577 5.329  1.547  0.517  H152 U17 49 
U17 H17  H17  H 0 1 N N N 18.591 -3.576 17.989 3.268  0.726  2.612  H17  U17 50 
U17 H181 1H18 H 0 0 N N N 19.032 -0.901 19.466 5.975  2.105  2.915  H181 U17 51 
U17 H182 2H18 H 0 0 N N N 19.918 -1.407 17.988 4.797  1.832  4.221  H182 U17 52 
U17 H183 3H18 H 0 0 N N N 18.146 -1.115 17.918 5.591  0.446  3.435  H183 U17 53 
U17 H191 1H19 H 0 0 N N N 20.739 -3.745 18.852 3.100  3.173  2.972  H191 U17 54 
U17 H192 2H19 H 0 0 N N N 20.288 -2.926 20.386 4.278  3.446  1.665  H192 U17 55 
U17 H193 3H19 H 0 0 N N N 19.644 -4.562 20.018 2.685  2.744  1.295  H193 U17 56 
U17 H201 1H20 H 0 0 N N N 16.428 -8.584 19.999 5.938  -0.295 -3.238 H201 U17 57 
U17 H202 2H20 H 0 0 N N N 17.323 -7.710 21.288 4.579  0.518  -4.050 H202 U17 58 
U17 H203 3H20 H 0 0 N N N 15.533 -7.593 21.200 6.079  1.415  -3.711 H203 U17 59 
# 
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 
U17 O2  C10  DOUB N N 1  
U17 C10 C9   SING N N 2  
U17 C10 N2   SING N N 3  
U17 C9  C7   SING N N 4  
U17 C9  O1   SING N N 5  
U17 C9  H9   SING N N 6  
U17 C7  C3   SING N N 7  
U17 C7  N1   SING N N 8  
U17 C7  H7   SING N N 9  
U17 C3  C6   SING N N 10 
U17 C3  H31  SING N N 11 
U17 C3  H32  SING N N 12 
U17 C6  C2   SING N N 13 
U17 C6  H61  SING N N 14 
U17 C6  H62  SING N N 15 
U17 C2  C5   SING N N 16 
U17 C2  H21  SING N N 17 
U17 C2  H22  SING N N 18 
U17 C5  H51  SING N N 19 
U17 C5  H52  SING N N 20 
U17 C5  H53  SING N N 21 
U17 N1  HN11 SING N N 22 
U17 N1  HN12 SING N N 23 
U17 O1  HO1  SING N N 24 
U17 N2  C11  SING N N 25 
U17 N2  HN2  SING N N 26 
U17 C11 C13  SING N N 27 
U17 C11 C12  SING N N 28 
U17 C11 H11  SING N N 29 
U17 C13 O6   SING N N 30 
U17 C13 H131 SING N N 31 
U17 C13 H132 SING N N 32 
U17 O6  HO6  SING N N 33 
U17 C12 O3   DOUB N N 34 
U17 C12 N3   SING N N 35 
U17 N3  C14  SING N N 36 
U17 N3  HN3  SING N N 37 
U17 C14 C15  SING N N 38 
U17 C14 C16  SING N N 39 
U17 C14 H14  SING N N 40 
U17 C15 C17  SING N N 41 
U17 C15 H151 SING N N 42 
U17 C15 H152 SING N N 43 
U17 C17 C18  SING N N 44 
U17 C17 C19  SING N N 45 
U17 C17 H17  SING N N 46 
U17 C18 H181 SING N N 47 
U17 C18 H182 SING N N 48 
U17 C18 H183 SING N N 49 
U17 C19 H191 SING N N 50 
U17 C19 H192 SING N N 51 
U17 C19 H193 SING N N 52 
U17 C16 O4   DOUB N N 53 
U17 C16 O5   SING N N 54 
U17 O5  C20  SING N N 55 
U17 C20 H201 SING N N 56 
U17 C20 H202 SING N N 57 
U17 C20 H203 SING N N 58 
# 
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 
U17 SMILES           ACDLabs              10.04 O=C(NC(C(=O)OC)CC(C)C)C(NC(=O)C(O)C(N)CCCC)CO                                                                                                                             
U17 InChI            InChI                1.02b InChI=1/C17H33N3O6/c1-5-6-7-11(18)14(22)16(24)20-13(9-21)15(23)19-12(8-10(2)3)17(25)26-4/h10-14,21-22H,5-9,18H2,1-4H3,(H,19,23)(H,20,24)/t11-,12+,13+,14+/m1/s1/f/h19-20H 
U17 InChIKey         InChI                1.02b ZERLQNOHSLWIIV-VSFSWGHWDE                                                                                                                                                 
U17 SMILES_CANONICAL CACTVS               3.341 CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC                                                                                                          
U17 SMILES           CACTVS               3.341 CCCC[CH](N)[CH](O)C(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)OC                                                                                                                 
U17 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC)O)N                                                                                                          
U17 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)OC)O)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 
U17 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl N-[(2S,3R)-3-amino-2-hydroxyheptanoyl]-L-seryl-L-leucinate"                                                  
U17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-heptanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoate" 
# 
