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 2011-06-04 _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 Y N 32 AG6 C25 H25 SING N N 33 AG6 C26 C9 SING N N 34 AG6 C26 C24 DOUB Y N 35 AG6 C27 C25 DOUB Y N 36 AG6 C27 H27 SING N 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 Y N 41 AG6 C29 H29A SING N N 42 AG6 C30 C32 DOUB Y N 43 AG6 C31 C33 DOUB Y N 44 AG6 C31 C30 SING Y N 45 AG6 C31 H31 SING N 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 N N 51 AG6 C35 C34 DOUB Y N 52 AG6 C35 H35 SING N N 53 AG6 C241 N31 SING N 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 Y N 74 AG6 C301 C351 SING Y 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 Y N 79 AG6 C15 H115 SING N N 80 AG6 C22 H122 SING N N 81 AG6 C311 H351 SING N N 82 AG6 C321 H36 SING N N 83 AG6 C331 H37 SING N 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 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" AG6 InChI InChI 1.03 "InChI=1S/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" AG6 InChIKey InChI 1.03 LKWUEIKYVLZLJI-DTXPUJKBSA-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 AG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AG6 "Create component" 2009-02-23 RCSB AG6 "Modify aromatic_flag" 2011-06-04 RCSB AG6 "Modify descriptor" 2011-06-04 RCSB #