data_AG6
# 
_chem_comp.id                                    AG6 
_chem_comp.name                                  N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H39 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-23 
_chem_comp.pdbx_modified_date                    2009-03-06 
_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                        613.700 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AG6 
_chem_comp.pdbx_model_coordinates_details        ? 
_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        ? 
_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 
AG6 N2   N2   N 0 1 N N N 11.973 32.385 72.516 0.071   -0.164 0.054  N2   AG6 1  
AG6 N3   N3   N 0 1 N N N 9.412  31.509 74.477 3.430   -0.998 1.334  N3   AG6 2  
AG6 O5   O5   O 0 1 N N N 13.012 30.439 72.923 -1.626  -1.211 1.027  O5   AG6 3  
AG6 O6   O6   O 0 1 N N N 9.400  33.527 73.342 2.502   0.769  0.366  O6   AG6 4  
AG6 C7   C7   C 0 1 N N N 12.712 31.331 72.117 -1.246  -0.325 0.291  C7   AG6 5  
AG6 O7   O7   O 0 1 N N N 6.266  33.953 74.865 6.472   1.028  0.263  O7   AG6 6  
AG6 C8   C8   C 0 1 N N S 11.491 32.583 73.910 1.044   -1.058 0.686  C8   AG6 7  
AG6 C9   C9   C 0 1 N N N 11.978 33.958 74.410 1.192   -2.328 -0.155 C9   AG6 8  
AG6 C10  C10  C 0 1 N N N 9.956  32.556 73.891 2.377   -0.362 0.784  C10  AG6 9  
AG6 C11  C11  C 0 1 N N S 7.976  31.305 74.635 4.726   -0.321 1.429  C11  AG6 10 
AG6 C12  C12  C 0 1 N N N 7.633  29.853 74.329 4.764   0.533  2.698  C12  AG6 11 
AG6 C13  C13  C 0 1 N N N 7.773  29.475 72.865 3.729   1.654  2.589  C13  AG6 12 
AG6 C14  C14  C 0 1 N N N 7.252  28.002 72.750 3.767   2.508  3.858  C14  AG6 13 
AG6 C15  C15  C 0 1 N N N 7.470  31.663 76.025 5.827   -1.349 1.482  C15  AG6 14 
AG6 C22  C22  C 0 1 N N N 7.827  33.071 76.516 6.896   -1.221 0.697  C22  AG6 15 
AG6 C23  C23  C 0 1 N N N 7.136  34.169 75.719 7.163   0.056  0.022  C23  AG6 16 
AG6 C24  C24  C 0 1 Y N N 14.176 33.185 75.362 -1.062  -2.833 -1.121 C24  AG6 17 
AG6 C25  C25  C 0 1 Y N N 15.583 33.105 75.315 -2.253  -3.534 -1.120 C25  AG6 18 
AG6 C26  C26  C 0 1 Y N N 13.467 33.863 74.359 -0.110  -3.087 -0.151 C26  AG6 19 
AG6 C27  C27  C 0 1 Y N N 16.281 33.695 74.248 -2.495  -4.485 -0.147 C27  AG6 20 
AG6 C28  C28  C 0 1 Y N N 14.176 34.463 73.308 -0.352  -4.039 0.822  C28  AG6 21 
AG6 C29  C29  C 0 1 Y N N 15.575 34.384 73.237 -1.546  -4.736 0.826  C29  AG6 22 
AG6 C30  C30  C 0 1 Y N N 7.516  35.540 76.025 8.271   0.160  -0.952 C30  AG6 23 
AG6 C31  C31  C 0 1 Y N N 7.434  36.482 74.962 9.062   -0.956 -1.235 C31  AG6 24 
AG6 C32  C32  C 0 1 Y N N 7.902  35.898 77.339 8.527   1.372  -1.596 C32  AG6 25 
AG6 C33  C33  C 0 1 Y N N 7.775  37.835 75.221 10.094  -0.852 -2.145 C33  AG6 26 
AG6 C34  C34  C 0 1 Y N N 8.230  37.232 77.588 9.562   1.462  -2.503 C34  AG6 27 
AG6 C35  C35  C 0 1 Y N N 8.169  38.167 76.534 10.346  0.354  -2.775 C35  AG6 28 
AG6 HN2  HN2  H 0 1 N N N 11.734 33.076 71.834 0.374   0.542  -0.538 HN2  AG6 29 
AG6 HN3  HN3  H 0 1 N N N 10.025 30.806 74.838 3.330   -1.903 1.668  HN3  AG6 30 
AG6 C241 C241 C 0 0 N N S 13.185 31.236 70.655 -2.247  0.595  -0.359 C241 AG6 31 
AG6 H8   H8   H 0 1 N N N 11.874 31.795 74.575 0.698   -1.323 1.686  H8   AG6 32 
AG6 H19  H19  H 0 1 N N N 11.608 34.770 73.766 1.451   -2.057 -1.179 H19  AG6 33 
AG6 H29  H29  H 0 1 N N N 11.608 34.191 75.420 1.979   -2.953 0.266  H29  AG6 34 
AG6 H11  H11  H 0 1 N N N 7.476  31.983 73.927 4.867   0.318  0.557  H11  AG6 35 
AG6 H112 H112 H 0 0 N N N 8.315  29.215 74.910 4.535   -0.090 3.562  H112 AG6 36 
AG6 H212 H212 H 0 0 N N N 6.575  29.713 74.594 5.758   0.966  2.815  H212 AG6 37 
AG6 H113 H113 H 0 0 N N N 7.177  30.148 72.231 3.958   2.278  1.725  H113 AG6 38 
AG6 H213 H213 H 0 0 N N N 8.816  29.560 72.525 2.736   1.222  2.472  H213 AG6 39 
AG6 H114 H114 H 0 0 N N N 7.130  27.737 71.689 3.030   3.307  3.781  H114 AG6 40 
AG6 H214 H214 H 0 0 N N N 7.977  27.319 73.217 3.538   1.885  4.723  H214 AG6 41 
AG6 H314 H314 H 0 0 N N N 6.283  27.915 73.263 4.761   2.941  3.976  H314 AG6 42 
AG6 H24  H24  H 0 1 N N N 13.640 32.721 76.177 -0.873  -2.090 -1.881 H24  AG6 43 
AG6 H25  H25  H 0 1 N N N 16.123 32.592 76.097 -2.995  -3.338 -1.880 H25  AG6 44 
AG6 H27  H27  H 0 1 N N N 17.357 33.622 74.201 -3.426  -5.032 -0.146 H27  AG6 45 
AG6 H28  H28  H 0 1 N N N 13.635 34.995 72.540 0.392   -4.238 1.579  H28  AG6 46 
AG6 H29A H29A H 0 0 N N N 16.107 34.845 72.418 -1.735  -5.479 1.586  H29A AG6 47 
AG6 H31  H31  H 0 1 N N N 7.118  36.173 73.976 8.866   -1.897 -0.744 H31  AG6 48 
AG6 H32  H32  H 0 1 N N N 7.942  35.160 78.127 7.916   2.237  -1.385 H32  AG6 49 
AG6 H33  H33  H 0 1 N N N 7.734  38.582 74.442 10.707  -1.713 -2.365 H33  AG6 50 
AG6 H34  H34  H 0 1 N N N 8.527  37.545 78.578 9.762   2.398  -3.002 H34  AG6 51 
AG6 H35  H35  H 0 1 N N N 8.438  39.192 76.743 11.156  0.430  -3.486 H35  AG6 52 
AG6 N31  N31  N 0 1 N N N 13.315 29.754 70.253 -3.600  0.215  0.054  N31  AG6 53 
AG6 C251 C251 C 0 0 N N N 12.160 31.928 69.737 -1.968  2.037  0.070  C251 AG6 54 
AG6 H241 H241 H 0 0 N N N 14.162 31.732 70.553 -2.162  0.516  -1.443 H241 AG6 55 
AG6 C261 C261 C 0 0 N N N 11.102 32.644 70.598 -2.903  2.984  -0.686 C261 AG6 56 
AG6 H251 H251 H 0 0 N N N 12.675 32.664 69.101 -2.139  2.136  1.142  H251 AG6 57 
AG6 H26  H26  H 0 1 N N N 11.669 31.176 69.102 -0.933  2.290  -0.158 H26  AG6 58 
AG6 H271 H271 H 0 0 N N N 10.107 32.233 70.373 -3.938  2.730  -0.458 H271 AG6 59 
AG6 C271 C271 C 0 0 N N N 11.118 34.151 70.282 -2.628  4.404  -0.263 C271 AG6 60 
AG6 H281 H281 H 0 0 N N N 11.330 32.490 71.663 -2.732  2.884  -1.758 H281 AG6 61 
AG6 O4   O4   O 0 1 N N N 11.125 34.893 71.504 -3.334  5.412  -0.799 O4   AG6 62 
AG6 O51  O51  O 0 1 N N N 11.397 34.365 69.114 -1.773  4.635  0.558  O51  AG6 63 
AG6 H291 H291 H 0 0 N N N 12.669 29.031 70.496 -3.737  -0.253 0.893  H291 AG6 64 
AG6 C281 C281 C 0 0 N N N 14.595 29.559 69.418 -4.654  0.516  -0.730 C281 AG6 65 
AG6 H30  H30  H 0 1 N N N 11.429 35.777 71.336 -3.122  6.306  -0.496 H30  AG6 66 
AG6 O61  O61  O 0 1 N N N 15.799 29.376 70.360 -5.897  0.167  -0.350 O61  AG6 67 
AG6 O71  O71  O 0 1 N N N 14.805 30.708 68.593 -4.481  1.102  -1.781 O71  AG6 68 
AG6 C291 C291 C 0 0 N N N 16.829 30.491 70.100 -6.984  0.523  -1.245 C291 AG6 69 
AG6 H311 H311 H 0 0 N N N 17.193 30.885 71.060 -7.010  1.605  -1.373 H311 AG6 70 
AG6 H321 H321 H 0 0 N N N 17.675 30.083 69.527 -6.829  0.046  -2.213 H321 AG6 71 
AG6 C301 C301 C 0 0 Y N N 16.165 31.626 69.297 -8.291  0.055  -0.658 C301 AG6 72 
AG6 C311 C311 C 0 0 Y N N 17.683 31.367 69.297 -9.012  0.889  0.176  C311 AG6 73 
AG6 C321 C321 C 0 0 Y N N 18.667 32.552 69.297 -10.211 0.461  0.714  C321 AG6 74 
AG6 C331 C331 C 0 0 Y N N 18.132 33.996 69.297 -10.689 -0.802 0.418  C331 AG6 75 
AG6 C341 C341 C 0 0 Y N N 16.614 34.255 69.297 -9.969  -1.636 -0.417 C341 AG6 76 
AG6 C351 C351 C 0 0 Y N N 15.630 33.070 69.297 -8.772  -1.205 -0.958 C351 AG6 77 
AG6 H115 H115 H 0 0 N N N 6.898  30.971 76.625 5.749   -2.189 2.156  H115 AG6 78 
AG6 H122 H122 H 0 0 N N N 8.498  33.264 77.340 7.566   -2.057 0.558  H122 AG6 79 
AG6 H351 H351 H 0 0 N N N 18.058 30.354 69.297 -8.639  1.876  0.408  H351 AG6 80 
AG6 H36  H36  H 0 1 N N N 19.732 32.370 69.297 -10.774 1.112  1.367  H36  AG6 81 
AG6 H37  H37  H 0 1 N N N 18.822 34.827 69.297 -11.625 -1.138 0.839  H37  AG6 82 
AG6 H38  H38  H 0 1 N N N 16.239 35.268 69.297 -10.342 -2.623 -0.648 H38  AG6 83 
AG6 H39  H39  H 0 1 N N N 14.565 33.252 69.297 -8.211  -1.855 -1.614 H39  AG6 84 
# 
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 
AG6 N2   C8   SING N N 1  
AG6 N2   HN2  SING N N 2  
AG6 N3   C11  SING N N 3  
AG6 N3   HN3  SING N N 4  
AG6 O6   C10  DOUB N N 5  
AG6 C7   N2   SING N N 6  
AG6 C7   O5   DOUB N N 7  
AG6 C7   C241 SING N N 8  
AG6 O7   C23  DOUB N N 9  
AG6 C8   C9   SING N N 10 
AG6 C8   H8   SING N N 11 
AG6 C9   H19  SING N N 12 
AG6 C9   H29  SING N N 13 
AG6 C10  C8   SING N N 14 
AG6 C10  N3   SING N N 15 
AG6 C11  C15  SING N N 16 
AG6 C11  H11  SING N N 17 
AG6 C12  C11  SING N N 18 
AG6 C12  H112 SING N N 19 
AG6 C12  H212 SING N N 20 
AG6 C13  C12  SING N N 21 
AG6 C13  H113 SING N N 22 
AG6 C13  H213 SING N N 23 
AG6 C14  C13  SING N N 24 
AG6 C14  H114 SING N N 25 
AG6 C14  H214 SING N N 26 
AG6 C14  H314 SING N N 27 
AG6 C15  C22  DOUB N Z 28 
AG6 C23  C30  SING N N 29 
AG6 C23  C22  SING N N 30 
AG6 C24  H24  SING N N 31 
AG6 C25  C24  SING N N 32 
AG6 C25  H25  SING N N 33 
AG6 C26  C9   SING Y N 34 
AG6 C26  C24  DOUB N N 35 
AG6 C27  C25  DOUB N N 36 
AG6 C27  H27  SING Y N 37 
AG6 C28  C26  SING Y N 38 
AG6 C28  H28  SING N N 39 
AG6 C29  C28  DOUB Y N 40 
AG6 C29  C27  SING N N 41 
AG6 C29  H29A SING Y N 42 
AG6 C30  C32  DOUB Y N 43 
AG6 C31  C33  DOUB N N 44 
AG6 C31  C30  SING Y N 45 
AG6 C31  H31  SING Y N 46 
AG6 C32  C34  SING Y N 47 
AG6 C32  H32  SING N N 48 
AG6 C33  C35  SING Y N 49 
AG6 C33  H33  SING N N 50 
AG6 C34  H34  SING Y N 51 
AG6 C35  C34  DOUB N N 52 
AG6 C35  H35  SING N N 53 
AG6 C241 N31  SING Y N 54 
AG6 C241 C251 SING N N 55 
AG6 C241 H241 SING N N 56 
AG6 C251 C261 SING N N 57 
AG6 C251 H251 SING N N 58 
AG6 C251 H26  SING N N 59 
AG6 C261 H271 SING N N 60 
AG6 C261 C271 SING N N 61 
AG6 C261 H281 SING N N 62 
AG6 C271 O4   SING N N 63 
AG6 C271 O51  DOUB N N 64 
AG6 N31  H291 SING N N 65 
AG6 N31  C281 SING N N 66 
AG6 O4   H30  SING N N 67 
AG6 C281 O61  SING N N 68 
AG6 C281 O71  DOUB N N 69 
AG6 O61  C291 SING N N 70 
AG6 C291 H311 SING N N 71 
AG6 C291 H321 SING N N 72 
AG6 C291 C301 SING N N 73 
AG6 C301 C311 DOUB N N 74 
AG6 C301 C351 SING N N 75 
AG6 C311 C321 SING Y N 76 
AG6 C321 C331 DOUB Y N 77 
AG6 C331 C341 SING Y N 78 
AG6 C341 C351 DOUB N N 79 
AG6 C15  H115 SING Y N 80 
AG6 C22  H122 SING N N 81 
AG6 C311 H351 SING Y N 82 
AG6 C321 H36  SING N N 83 
AG6 C331 H37  SING Y N 84 
AG6 C341 H38  SING N N 85 
AG6 C351 H39  SING N N 86 
# 
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 
AG6 InChI            InChI                1.02b 
;InChI=1/C35H39N3O7/c1-2-12-28(19-21-31(39)27-17-10-5-11-18-27)36-34(43)30(23-25-13-6-3-7-14-25)37-33(42)29(20-22-32(40)41)38-35(44)45-24-26-15-8-4-9-16-26/h3-11,13-19,21,28-30H,2,12,20,22-24H2,1H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/t28-,29-,30-/m0/s1/f/h36-38,40H
;
AG6 InChIKey         InChI                1.02b LKWUEIKYVLZLJI-WLJQRYFEDG 
AG6 SMILES_CANONICAL CACTVS               3.352 CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc2ccccc2)\C=C/C(=O)c3ccccc3 
AG6 SMILES           CACTVS               3.352 CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC(O)=O)NC(=O)OCc2ccccc2)C=CC(=O)c3ccccc3 
AG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCC[C@@H](C=CC(=O)c1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc3ccccc3 
AG6 SMILES           "OpenEye OEToolkits" 1.6.1 CCCC(C=CC(=O)c1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)O)NC(=O)OCc3ccccc3 
# 
_pdbx_chem_comp_identifier.comp_id           AG6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        "(4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(4S)-1-oxo-1-phenyl-hept-2-en-4-yl]amino]-3-phenyl-propan-2-yl]amino]-4-(phenylmethoxycarbonylamino)pentanoic acid" 
# 
