data_0E4
# 
_chem_comp.id                                    0E4 
_chem_comp.name                                  "N-acetyl-L-tyrosyl-L-valyl-L-alanyl-L-aspartic acid" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H32 N4 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-27 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        508.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0E4 
_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        1ICE 
_chem_comp.pdbx_subcomponent_list                "ACE TYR VAL ALA ASP" 
_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 
0E4 C    C1  C 0 1 N N N 31.350 70.626 10.245 -5.256 2.330  -0.487 C    ACE 1  
0E4 O    O1  O 0 1 N N N 31.291 71.839 10.357 -4.512 2.277  -1.444 O    ACE 2  
0E4 CH3  C2  C 0 1 N N N 30.390 69.901 9.325  -6.352 3.364  -0.441 CH3  ACE 3  
0E4 N    N1  N 0 1 N N N 32.258 69.913 10.921 -5.105 1.462  0.533  N    TYR 4  
0E4 CA   C3  C 0 1 N N S 33.091 68.892 10.306 -4.044 0.453  0.485  CA   TYR 5  
0E4 C1   C4  C 0 1 N N N 32.384 67.583 10.184 -2.704 1.138  0.389  C    TYR 6  
0E4 O1   O2  O 0 1 N N N 31.733 67.123 11.101 -2.636 2.285  0.004  O    TYR 7  
0E4 CB   C5  C 0 1 N N N 34.344 68.731 11.142 -4.247 -0.444 -0.738 CB   TYR 8  
0E4 CG   C6  C 0 1 Y N N 35.303 69.751 10.615 -5.528 -1.221 -0.583 CG   TYR 9  
0E4 CD1  C7  C 0 1 Y N N 35.289 71.051 11.115 -6.716 -0.696 -1.059 CD1  TYR 10 
0E4 CD2  C8  C 0 1 Y N N 36.161 69.416 9.569  -5.514 -2.461 0.029  CD2  TYR 11 
0E4 CE1  C9  C 0 1 Y N N 36.099 72.022 10.527 -7.892 -1.407 -0.919 CE1  TYR 12 
0E4 CE2  C10 C 0 1 Y N N 36.970 70.383 8.976  -6.688 -3.175 0.172  CE2  TYR 13 
0E4 CZ   C11 C 0 1 Y N N 36.953 71.690 9.466  -7.881 -2.648 -0.299 CZ   TYR 14 
0E4 OH   O3  O 0 1 N N N 37.676 72.685 8.838  -9.037 -3.349 -0.160 OH   TYR 15 
0E4 N1   N2  N 0 1 N N N 32.519 66.996 9.010  -1.582 0.474  0.732  N    VAL 16 
0E4 CA1  C12 C 0 1 N N S 31.871 65.721 8.753  -0.281 1.139  0.639  CA   VAL 17 
0E4 C2   C13 C 0 1 N N N 32.965 64.819 8.250  0.801  0.104  0.466  C    VAL 18 
0E4 O2   O5  O 0 1 N N N 33.922 65.287 7.654  0.600  -1.045 0.798  O    VAL 19 
0E4 CB1  C14 C 0 1 N N N 30.757 65.943 7.701  -0.023 1.938  1.918  CB   VAL 20 
0E4 CG1  C15 C 0 1 N N N 30.180 64.647 7.128  -1.053 3.063  2.033  CG1  VAL 21 
0E4 CG2  C16 C 0 1 N N N 29.599 66.622 8.406  -0.143 1.012  3.130  CG2  VAL 22 
0E4 N2   N3  N 0 1 N N N 32.812 63.537 8.509  1.993  0.456  -0.057 N    ALA 23 
0E4 CA2  C17 C 0 1 N N S 33.761 62.610 7.931  3.009  -0.567 -0.317 CA   ALA 24 
0E4 C3   C18 C 0 1 N N N 33.246 62.059 6.641  4.376  0.066  -0.298 C    ALA 25 
0E4 O3   O7  O 0 1 N N N 32.051 62.112 6.403  4.490  1.255  -0.087 O    ALA 26 
0E4 CB2  C19 C 0 1 N N N 34.021 61.465 8.888  2.758  -1.198 -1.688 CB   ALA 27 
0E4 N3   N4  N 0 1 N N N 34.190 61.540 5.872  5.471  -0.688 -0.515 N    ASP 28 
0E4 CA3  C20 C 0 1 N N S 34.173 61.378 4.413  6.800  -0.072 -0.496 CA   ASP 29 
0E4 C4   C21 C 0 1 N N N 34.544 59.923 4.026  7.106  0.504  -1.854 C    ASP 30 
0E4 O4   O9  O 0 1 N N N 33.431 59.056 3.738  6.297  0.410  -2.746 O    ASP 31 
0E4 CB3  C22 C 0 1 N N N 35.196 62.351 3.847  7.848  -1.130 -0.144 CB   ASP 32 
0E4 CG3  C23 C 0 1 N N N 34.801 62.911 2.529  7.615  -1.619 1.263  CG   ASP 33 
0E4 OD1  O10 O 0 1 N N N 33.913 62.356 1.872  6.705  -1.167 1.916  OD1  ASP 34 
0E4 OD2  O11 O 0 1 N N N 35.426 63.905 2.174  8.419  -2.556 1.790  OD2  ASP 35 
0E4 OXT  O12 O 0 1 N Y N 35.592 59.328 5.422  8.277  1.122  -2.073 OXT  ASP 36 
0E4 H1   H2  H 0 1 N N N 29.440 69.725 9.851  -6.320 3.967  -1.348 H1   ACE 37 
0E4 H2   H3  H 0 1 N N N 30.206 70.514 8.430  -7.318 2.865  -0.370 H2   ACE 38 
0E4 H3   H4  H 0 1 N N N 30.827 68.937 9.026  -6.209 4.006  0.428  H3   ACE 39 
0E4 H    H5  H 0 1 N N N 32.370 70.091 11.899 -5.700 1.504  1.298  H    TYR 40 
0E4 HA   H7  H 0 1 N N N 33.342 69.214 9.284  -4.078 -0.153 1.390  HA   TYR 41 
0E4 HB2  H8  H 0 1 N N N 34.131 68.906 12.207 -4.301 0.172  -1.635 HB2  TYR 42 
0E4 HB3  H9  H 0 1 N N N 34.753 67.712 11.073 -3.410 -1.137 -0.823 HB3  TYR 43 
0E4 HD1  H10 H 0 1 N N N 34.655 71.305 11.952 -6.723 0.271  -1.541 HD1  TYR 44 
0E4 HD2  H11 H 0 1 N N N 36.199 68.397 9.215  -4.585 -2.871 0.396  HD2  TYR 45 
0E4 HE1  H12 H 0 1 N N N 36.068 73.038 10.892 -8.819 -0.996 -1.290 HE1  TYR 46 
0E4 HE2  H13 H 0 1 N N N 37.606 70.123 8.143  -6.676 -4.144 0.650  HE2  TYR 47 
0E4 HH   H14 H 0 1 N N N 37.842 73.391 9.451  -9.231 -3.940 -0.900 HH   TYR 48 
0E4 H4   H16 H 0 1 N N N 33.068 67.429 8.296  -1.637 -0.444 1.040  H    VAL 49 
0E4 HA1  H18 H 0 1 N N N 31.392 65.276 9.637  -0.278 1.814  -0.218 HA   VAL 50 
0E4 HB   H19 H 0 1 N N N 31.206 66.521 6.880  0.979  2.365  1.885  HB   VAL 51 
0E4 HG11 H20 H 0 0 N N N 30.042 64.755 6.042  -2.045 2.635  2.177  HG11 VAL 52 
0E4 HG12 H21 H 0 0 N N N 30.874 63.817 7.328  -0.805 3.698  2.883  HG12 VAL 53 
0E4 HG13 H22 H 0 0 N N N 29.210 64.437 7.602  -1.044 3.659  1.120  HG13 VAL 54 
0E4 HG21 H23 H 0 0 N N N 29.858 66.786 9.462  0.591  0.210  3.049  HG21 VAL 55 
0E4 HG22 H24 H 0 0 N N N 29.393 67.589 7.924  0.041  1.581  4.042  HG22 VAL 56 
0E4 HG23 H25 H 0 0 N N N 28.706 65.983 8.343  -1.145 0.585  3.164  HG23 VAL 57 
0E4 H5   H27 H 0 1 N N N 32.063 63.214 9.087  2.178  1.386  -0.261 H    ALA 58 
0E4 HA2  H29 H 0 1 N N N 34.697 63.156 7.741  2.954  -1.337 0.452  HA   ALA 59 
0E4 HB1  H30 H 0 1 N N N 34.084 60.522 8.324  1.769  -1.656 -1.702 HB1  ALA 60 
0E4 HB21 H31 H 0 0 N N N 34.969 61.639 9.419  2.812  -0.427 -2.458 HB2  ALA 61 
0E4 HB31 H32 H 0 0 N N N 33.199 61.402 9.616  3.514  -1.959 -1.882 HB3  ALA 62 
0E4 H6   H34 H 0 1 N N N 35.013 61.220 6.341  5.380  -1.639 -0.683 H    ASP 63 
0E4 HA3  H36 H 0 1 N N N 33.171 61.582 4.009  6.822  0.723  0.250  HA   ASP 64 
0E4 HB22 H37 H 0 0 N N N 35.309 63.184 4.556  7.766  -1.967 -0.837 HB2  ASP 65 
0E4 HB32 H38 H 0 0 N N N 36.134 61.796 3.702  8.844  -0.694 -0.216 HB3  ASP 66 
0E4 HD21 H39 H 0 0 N N N 35.122 64.181 1.317  8.230  -2.838 2.695  HD2  ASP 67 
0E4 HXT  H40 H 0 1 N Y N 35.238 58.514 5.760  8.428  1.476  -2.960 HXT  ASP 68 
# 
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 
0E4 C   O    DOUB N N 1  
0E4 C   CH3  SING N N 2  
0E4 CH3 H1   SING N N 3  
0E4 CH3 H2   SING N N 4  
0E4 CH3 H3   SING N N 5  
0E4 N   CA   SING N N 6  
0E4 N   H    SING N N 7  
0E4 CA  C1   SING N N 8  
0E4 CA  CB   SING N N 9  
0E4 CA  HA   SING N N 10 
0E4 C1  O1   DOUB N N 11 
0E4 CB  CG   SING N N 12 
0E4 CB  HB2  SING N N 13 
0E4 CB  HB3  SING N N 14 
0E4 CG  CD1  DOUB N N 15 
0E4 CG  CD2  SING N N 16 
0E4 CD1 CE1  SING Y N 17 
0E4 CD1 HD1  SING Y N 18 
0E4 CD2 CE2  DOUB Y N 19 
0E4 CD2 HD2  SING N N 20 
0E4 CE1 CZ   DOUB Y N 21 
0E4 CE1 HE1  SING N N 22 
0E4 CE2 CZ   SING Y N 23 
0E4 CE2 HE2  SING N N 24 
0E4 CZ  OH   SING Y N 25 
0E4 OH  HH   SING N N 26 
0E4 N1  CA1  SING N N 27 
0E4 N1  H4   SING N N 28 
0E4 CA1 C2   SING N N 29 
0E4 CA1 CB1  SING N N 30 
0E4 CA1 HA1  SING N N 31 
0E4 C2  O2   DOUB N N 32 
0E4 CB1 CG1  SING N N 33 
0E4 CB1 CG2  SING N N 34 
0E4 CB1 HB   SING N N 35 
0E4 CG1 HG11 SING N N 36 
0E4 CG1 HG12 SING N N 37 
0E4 CG1 HG13 SING N N 38 
0E4 CG2 HG21 SING N N 39 
0E4 CG2 HG22 SING N N 40 
0E4 CG2 HG23 SING N N 41 
0E4 N2  CA2  SING N N 42 
0E4 N2  H5   SING N N 43 
0E4 CA2 C3   SING N N 44 
0E4 CA2 CB2  SING N N 45 
0E4 CA2 HA2  SING N N 46 
0E4 C3  O3   DOUB N N 47 
0E4 CB2 HB1  SING N N 48 
0E4 CB2 HB21 SING N N 49 
0E4 CB2 HB31 SING N N 50 
0E4 N3  CA3  SING N N 51 
0E4 N3  H6   SING N N 52 
0E4 CA3 C4   SING N N 53 
0E4 CA3 CB3  SING N N 54 
0E4 CA3 HA3  SING N N 55 
0E4 C4  O4   DOUB N N 56 
0E4 C4  OXT  SING N N 57 
0E4 CB3 CG3  SING N N 58 
0E4 CB3 HB22 SING N N 59 
0E4 CB3 HB32 SING N N 60 
0E4 CG3 OD1  DOUB N N 61 
0E4 CG3 OD2  SING N N 62 
0E4 OD2 HD21 SING N N 63 
0E4 OXT HXT  SING N N 64 
0E4 C   N    SING N N 65 
0E4 C1  N1   SING N N 66 
0E4 C2  N2   SING N N 67 
0E4 C3  N3   SING N N 68 
# 
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 
0E4 SMILES           ACDLabs              10.04 O=C(O)CC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)C(C)C)C 
0E4 InChI            InChI                1.02b 
InChI=1/C23H32N4O9/c1-11(2)19(22(34)24-12(3)20(32)26-17(23(35)36)10-18(30)31)27-21(33)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,29H,9-10H2,1-4H3,(H,24,34)(H,25,28)(H,26,32)(H,27,33)(H,30,31)(H,35,36)/t12-,16-,17-,19-/m0/s1/f/h24-27,30,35H 
0E4 InChIKey         InChI                1.02b UQIGQXCKUFNRQD-NZUINCBZDQ 
0E4 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O 
0E4 SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(O)=O 
0E4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C 
0E4 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C 
# 
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 
0E4 "SYSTEMATIC NAME" ACDLabs              10.04 "N-acetyl-L-tyrosyl-L-valyl-L-alanyl-L-aspartic acid"                                                                                      
0E4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]butanedioic acid" 
# 
