data_B26 # _chem_comp.id B26 _chem_comp.name "N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C42 H45 Br F2 I N6 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-10 _chem_comp.pdbx_modified_date 2012-10-26 _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 1085.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B26 _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 4GE6 _chem_comp.pdbx_subcomponent_list "0GF FTY 0G5 0GG NH2" _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 B26 C23 C23 C 0 1 N N N 18.351 1.659 -2.428 2.799 -0.509 1.020 C23 0GF 1 B26 C24 C24 C 0 1 Y N N 18.996 2.494 -3.282 3.831 0.549 0.995 C24 0GF 2 B26 C25 C25 C 0 1 Y N N 19.774 1.913 -4.267 4.285 1.113 2.188 C25 0GF 3 B26 C26 C26 C 0 1 Y N N 20.465 2.620 -5.215 5.252 2.097 2.158 C26 0GF 4 B26 C27 C27 C 0 1 Y N N 20.371 4.010 -5.178 5.771 2.524 0.948 C27 0GF 5 B26 C28 C28 C 0 1 Y N N 19.608 4.622 -4.207 5.324 1.969 -0.239 C28 0GF 6 B26 C29 C29 C 0 1 Y N N 18.930 3.874 -3.275 4.359 0.984 -0.222 C29 0GF 7 B26 C30 C30 C 0 1 N N N 21.279 1.851 -6.245 5.743 2.707 3.446 C30 0GF 8 B26 O6 O6 O 0 1 N N N 18.576 1.740 -1.233 2.341 -0.886 2.081 O7 0GF 9 B26 BR BR1 BR 0 0 N N N 21.247 5.141 -6.417 7.096 3.873 0.917 BR 0GF 10 B26 N1 N1 N 0 1 N N N 17.435 0.696 -2.771 2.363 -1.052 -0.134 N FTY 11 B26 C9 C9 C 0 1 N N S 16.563 -0.172 -1.998 1.336 -2.097 -0.109 CA FTY 12 B26 C10 C10 C 0 1 N N N 16.697 -1.644 -2.419 0.085 -1.557 0.535 C FTY 13 B26 O4 O4 O 0 1 N N N 16.833 -2.535 -1.615 0.145 -0.577 1.248 O FTY 14 B26 C8 C8 C 0 1 N N N 15.110 0.375 -2.192 1.847 -3.295 0.693 CB FTY 15 B26 C5 C5 C 0 1 Y N N 14.154 -0.292 -1.213 3.025 -3.910 -0.017 CG FTY 16 B26 C6 C6 C 0 1 Y N N 13.242 -1.220 -1.677 2.823 -4.909 -0.952 CD1 FTY 17 B26 C4 C4 C 0 1 Y N N 14.168 -0.004 0.140 4.306 -3.472 0.261 CD2 FTY 18 B26 C7 C7 C 0 1 Y N N 12.374 -1.842 -0.821 3.904 -5.473 -1.604 CE1 FTY 19 B26 C3 C3 C 0 1 Y N N 13.294 -0.632 0.998 5.386 -4.036 -0.391 CE2 FTY 20 B26 C2 C2 C 0 1 Y N N 12.377 -1.567 0.533 5.186 -5.039 -1.321 CZ FTY 21 B26 C1 C1 C 0 1 N N N 11.404 -2.279 1.464 6.363 -5.654 -2.032 C1 FTY 22 B26 F1 F1 F 0 1 N N N 11.851 -2.259 2.759 5.981 -6.040 -3.321 F1 FTY 23 B26 F2 F2 F 0 1 N N N 11.231 -3.601 1.119 7.400 -4.719 -2.113 F2 FTY 24 B26 P1 P1 P 0 1 N N N 9.719 -1.507 1.509 6.935 -7.116 -1.105 P FTY 25 B26 O2 O2 O 0 1 N N N 9.343 -0.995 0.019 8.035 -7.772 -1.848 O1P FTY 26 B26 O3 O3 O 0 1 N N N 8.715 -2.663 1.990 7.464 -6.660 0.345 O2P FTY 27 B26 O1 O1 O 0 1 N N N 9.654 -0.379 2.478 5.715 -8.152 -0.930 O3P FTY 28 B26 N2 N2 N 0 1 N N N 16.665 -1.838 -3.786 -1.099 -2.163 0.320 N2 0G5 29 B26 N3 N3 N 0 1 N N N 14.957 -2.375 -8.870 -1.563 2.900 -0.864 N4 0G5 30 B26 C11 C11 C 0 1 N N S 16.188 -3.056 -4.481 -2.315 -1.638 0.947 C11 0G5 31 B26 C12 C12 C 0 1 N N N 17.108 -4.308 -4.446 -3.328 -2.746 1.084 C12 0G5 32 B26 C13 C13 C 0 1 N N N 15.993 -2.691 -5.976 -2.895 -0.521 0.078 C13 0G5 33 B26 C14 C14 C 0 1 N N N 14.520 -2.680 -6.453 -1.918 0.656 0.041 C14 0G5 34 B26 C15 C15 C 0 1 N N N 14.369 -3.281 -7.866 -2.499 1.773 -0.829 C15 0G5 35 B26 C16 C16 C 0 1 N N N 15.796 -2.693 -9.917 -1.866 4.005 -1.573 C16 0G5 36 B26 C17 C17 C 0 1 Y N N 15.857 -2.023 -11.115 -0.922 5.143 -1.609 C17 0G5 37 B26 C18 C18 C 0 1 Y N N 16.252 -0.701 -11.216 -1.233 6.289 -2.343 C18 0G5 38 B26 C19 C19 C 0 1 Y N N 16.299 -0.055 -12.433 -0.348 7.347 -2.372 C19 0G5 39 B26 C20 C20 C 0 1 Y N N 15.948 -0.720 -13.587 0.846 7.274 -1.676 C20 0G5 40 B26 C21 C21 C 0 1 Y N N 15.550 -2.038 -13.514 1.160 6.141 -0.946 C21 0G5 41 B26 C22 C22 C 0 1 Y N N 15.506 -2.678 -12.294 0.280 5.078 -0.904 C22 0G5 42 B26 O7 O7 O 0 1 N N N 18.192 -4.301 -4.991 -3.061 -3.863 0.696 O5 0G5 43 B26 O5 O5 O 0 1 N N N 16.526 -3.647 -9.720 -2.915 4.067 -2.184 O6 0G5 44 B26 I I1 I 0 1 N N N 14.996 -3.090 -15.327 2.970 6.042 0.103 I 0G5 45 B26 N4 N4 N 0 1 N N N 16.627 -5.417 -3.788 -4.531 -2.494 1.637 N4 0GG 46 B26 N6 N6 N 0 1 N N N 18.340 -8.408 -2.170 -7.135 -2.129 0.638 N6 0GG 47 B26 C31 C31 C 0 1 N N R 17.407 -6.135 -2.755 -5.516 -3.571 1.770 C31 0GG 48 B26 C32 C32 C 0 1 N N N 16.704 -6.101 -1.381 -5.253 -4.338 3.040 C32 0GG 49 B26 C33 C33 C 0 1 N N N 17.669 -7.605 -3.221 -6.923 -2.972 1.817 C33 0GG 50 B26 C34 C34 C 0 1 N N N 18.035 -9.705 -1.798 -8.311 -1.494 0.466 C34 0GG 51 B26 C35 C35 C 0 1 N N N 19.108 -10.786 -2.036 -8.529 -0.627 -0.747 C35 0GG 52 B26 C36 C36 C 0 1 Y N N 18.870 -12.114 -1.310 -9.915 -0.037 -0.701 C36 0GG 53 B26 C37 C37 C 0 1 Y N N 18.682 -13.286 -2.026 -10.973 -0.716 -1.275 C37 0GG 54 B26 C38 C38 C 0 1 Y N N 18.470 -14.516 -1.414 -12.248 -0.176 -1.233 C38 0GG 55 B26 C39 C39 C 0 1 Y N N 18.449 -14.558 -0.024 -12.460 1.052 -0.612 C39 0GG 56 B26 C40 C40 C 0 1 Y N N 18.635 -13.399 0.698 -11.395 1.727 -0.038 C40 0GG 57 B26 C41 C41 C 0 1 Y N N 18.845 -12.193 0.074 -10.126 1.179 -0.079 C41 0GG 58 B26 C42 C42 C 0 1 N N N 16.952 -15.966 -2.531 -12.998 -2.096 -2.419 C42 0GG 59 B26 O8 O8 O 0 1 N N N 17.012 -6.824 -0.466 -4.334 -4.017 3.763 O8 0GG 60 B26 O9 O9 O 0 1 N N N 16.953 -9.952 -1.310 -9.194 -1.621 1.287 O9 0GG 61 B26 O10 O10 O 0 1 N N N 18.292 -15.670 -2.169 -13.290 -0.842 -1.798 O10 0GG 62 B26 O11 O11 O 0 1 N N N 18.247 -15.738 0.627 -13.709 1.587 -0.569 O11 0GG 63 B26 N5 N5 N 0 1 N N N 15.701 -5.181 -1.245 -6.040 -5.380 3.372 N NH2 64 B26 H26 H26 H 0 1 N N N 19.841 0.835 -4.290 3.880 0.781 3.132 H24 0GF 65 B26 H27 H27 H 0 1 N N N 19.542 5.700 -4.178 5.733 2.307 -1.179 H25 0GF 66 B26 H28 H28 H 0 1 N N N 18.335 4.373 -2.524 4.014 0.549 -1.148 H26 0GF 67 B26 H29 H29 H 0 1 N N N 22.302 1.702 -5.868 5.129 3.572 3.695 H27 0GF 68 B26 H30 H30 H 0 1 N N N 20.809 0.873 -6.428 5.675 1.970 4.246 H28 0GF 69 B26 H31 H31 H 0 1 N N N 21.315 2.422 -7.185 6.780 3.020 3.327 H29 0GF 70 B26 H1 H1 H 0 1 N N N 17.350 0.564 -3.759 2.728 -0.751 -0.980 H FTY 71 B26 H14 H14 H 0 1 N N N 16.818 -0.092 -0.931 1.113 -2.411 -1.129 HA FTY 72 B26 H12 H12 H 0 1 N N N 15.106 1.461 -2.019 2.154 -2.964 1.686 HB2 FTY 73 B26 H13 H13 H 0 1 N N N 14.779 0.167 -3.220 1.052 -4.035 0.787 HB3 FTY 74 B26 H10 H10 H 0 1 N N N 13.214 -1.458 -2.730 1.822 -5.249 -1.172 HD1 FTY 75 B26 H9 H9 H 0 1 N N N 14.871 0.720 0.526 4.463 -2.688 0.987 HD2 FTY 76 B26 H11 H11 H 0 1 N N N 11.672 -2.563 -1.212 3.747 -6.254 -2.333 HE1 FTY 77 B26 H8 H8 H 0 1 N N N 13.321 -0.394 2.051 6.387 -3.694 -0.174 HE2 FTY 78 B26 H44 H44 H 0 1 N N N 8.079 -2.836 1.306 6.795 -6.222 0.888 HO2P FTY 79 B26 H43 H43 H 0 1 N N N 9.404 0.416 2.023 5.948 -8.955 -0.445 HO3P FTY 80 B26 H2 H2 H 0 1 N N N 16.994 -1.087 -4.359 -1.147 -2.947 -0.249 H2 0G5 81 B26 H3 H3 H 0 1 N N N 14.717 -1.408 -8.780 -0.726 2.851 -0.376 H5 0G5 82 B26 H15 H15 H 0 1 N N N 15.209 -3.342 -4.069 -2.074 -1.243 1.934 H13 0G5 83 B26 H16 H16 H 0 1 N N N 16.544 -3.425 -6.582 -3.054 -0.893 -0.935 H14 0G5 84 B26 H17 H17 H 0 1 N N N 16.414 -1.688 -6.142 -3.846 -0.191 0.496 H15 0G5 85 B26 H18 H18 H 0 1 N N N 14.159 -1.641 -6.468 -1.760 1.028 1.053 H16 0G5 86 B26 H19 H19 H 0 1 N N N 13.914 -3.269 -5.749 -0.968 0.326 -0.378 H17 0G5 87 B26 H20 H20 H 0 1 N N N 13.301 -3.425 -8.087 -3.449 2.103 -0.410 H18 0G5 88 B26 H21 H21 H 0 1 N N N 14.886 -4.251 -7.905 -2.657 1.401 -1.841 H19 0G5 89 B26 H22 H22 H 0 1 N N N 16.530 -0.163 -10.322 -2.164 6.347 -2.887 H20 0G5 90 B26 H23 H23 H 0 1 N N N 16.613 0.977 -12.482 -0.587 8.233 -2.940 H21 0G5 91 B26 H24 H24 H 0 1 N N N 15.984 -0.214 -14.540 1.537 8.103 -1.706 H22 0G5 92 B26 H25 H25 H 0 1 N N N 15.192 -3.711 -12.251 0.526 4.194 -0.334 H23 0G5 93 B26 H4 H4 H 0 1 N N N 15.713 -5.751 -4.017 -4.745 -1.600 1.947 H4 0GG 94 B26 H7 H7 H 0 1 N N N 19.091 -7.966 -1.679 -6.428 -2.028 -0.019 H7 0GG 95 B26 H32 H32 H 0 1 N N N 18.384 -5.641 -2.646 -5.436 -4.244 0.916 H32 0GG 96 B26 H33 H33 H 0 1 N N N 16.706 -8.076 -3.468 -7.031 -2.369 2.719 H33 0GG 97 B26 H34 H34 H 0 1 N N N 18.308 -7.586 -4.116 -7.659 -3.775 1.826 H34 0GG 98 B26 H35 H35 H 0 1 N N N 19.150 -10.992 -3.116 -7.792 0.177 -0.757 H35 0GG 99 B26 H36 H36 H 0 1 N N N 20.076 -10.384 -1.701 -8.421 -1.230 -1.649 H36 0GG 100 B26 H37 H37 H 0 1 N N N 18.701 -13.242 -3.105 -10.806 -1.668 -1.757 H37 0GG 101 B26 H38 H38 H 0 1 N N N 18.615 -13.439 1.777 -11.557 2.680 0.444 H38 0GG 102 B26 H39 H39 H 0 1 N N N 18.991 -11.301 0.665 -9.298 1.704 0.373 H39 0GG 103 B26 H40 H40 H 0 1 N N N 16.928 -16.893 -3.122 -13.915 -2.521 -2.828 H40 0GG 104 B26 H41 H41 H 0 1 N N N 16.347 -16.095 -1.622 -12.277 -1.945 -3.222 H41 0GG 105 B26 H42 H42 H 0 1 N N N 16.543 -15.139 -3.130 -12.580 -2.779 -1.679 H42 0GG 106 B26 H45 H45 H 0 1 N N N 18.262 -15.589 1.565 -14.221 1.328 0.210 H45 0GG 107 B26 H5 H5 H 0 1 N N N 15.211 -5.100 -0.377 -6.775 -5.637 2.794 HN1 NH2 108 B26 H6 H6 H 0 1 N N N 15.458 -4.589 -2.013 -5.871 -5.874 4.190 HN2 NH2 109 # 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 B26 I C21 SING N N 1 B26 C20 C21 DOUB Y N 2 B26 C20 C19 SING Y N 3 B26 C21 C22 SING Y N 4 B26 C19 C18 DOUB Y N 5 B26 C22 C17 DOUB Y N 6 B26 C18 C17 SING Y N 7 B26 C17 C16 SING N N 8 B26 C16 O5 DOUB N N 9 B26 C16 N3 SING N N 10 B26 N3 C15 SING N N 11 B26 C15 C14 SING N N 12 B26 C14 C13 SING N N 13 B26 BR C27 SING N N 14 B26 C30 C26 SING N N 15 B26 C13 C11 SING N N 16 B26 C26 C27 DOUB Y N 17 B26 C26 C25 SING Y N 18 B26 C27 C28 SING Y N 19 B26 O7 C12 DOUB N N 20 B26 C11 C12 SING N N 21 B26 C11 N2 SING N N 22 B26 C12 N4 SING N N 23 B26 C25 C24 DOUB Y N 24 B26 C28 C29 DOUB Y N 25 B26 N4 C31 SING N N 26 B26 N2 C10 SING N N 27 B26 C24 C29 SING Y N 28 B26 C24 C23 SING N N 29 B26 C33 C31 SING N N 30 B26 C33 N6 SING N N 31 B26 N1 C23 SING N N 32 B26 N1 C9 SING N N 33 B26 C31 C32 SING N N 34 B26 C42 O10 SING N N 35 B26 C23 O6 DOUB N N 36 B26 C10 C9 SING N N 37 B26 C10 O4 DOUB N N 38 B26 C8 C9 SING N N 39 B26 C8 C5 SING N N 40 B26 N6 C34 SING N N 41 B26 O10 C38 SING N N 42 B26 C35 C34 SING N N 43 B26 C35 C36 SING N N 44 B26 C37 C38 DOUB Y N 45 B26 C37 C36 SING Y N 46 B26 C34 O9 DOUB N N 47 B26 C6 C5 DOUB Y N 48 B26 C6 C7 SING Y N 49 B26 C38 C39 SING Y N 50 B26 C32 N5 SING N N 51 B26 C32 O8 DOUB N N 52 B26 C36 C41 DOUB Y N 53 B26 C5 C4 SING Y N 54 B26 C7 C2 DOUB Y N 55 B26 C39 O11 SING N N 56 B26 C39 C40 DOUB Y N 57 B26 O2 P1 DOUB N N 58 B26 C41 C40 SING Y N 59 B26 C4 C3 DOUB Y N 60 B26 C2 C3 SING Y N 61 B26 C2 C1 SING N N 62 B26 F2 C1 SING N N 63 B26 C1 P1 SING N N 64 B26 C1 F1 SING N N 65 B26 P1 O3 SING N N 66 B26 P1 O1 SING N N 67 B26 N1 H1 SING N N 68 B26 N2 H2 SING N N 69 B26 N3 H3 SING N N 70 B26 N4 H4 SING N N 71 B26 N5 H5 SING N N 72 B26 N5 H6 SING N N 73 B26 N6 H7 SING N N 74 B26 C3 H8 SING N N 75 B26 C4 H9 SING N N 76 B26 C6 H10 SING N N 77 B26 C7 H11 SING N N 78 B26 C8 H12 SING N N 79 B26 C8 H13 SING N N 80 B26 C9 H14 SING N N 81 B26 C11 H15 SING N N 82 B26 C13 H16 SING N N 83 B26 C13 H17 SING N N 84 B26 C14 H18 SING N N 85 B26 C14 H19 SING N N 86 B26 C15 H20 SING N N 87 B26 C15 H21 SING N N 88 B26 C18 H22 SING N N 89 B26 C19 H23 SING N N 90 B26 C20 H24 SING N N 91 B26 C22 H25 SING N N 92 B26 C25 H26 SING N N 93 B26 C28 H27 SING N N 94 B26 C29 H28 SING N N 95 B26 C30 H29 SING N N 96 B26 C30 H30 SING N N 97 B26 C30 H31 SING N N 98 B26 C31 H32 SING N N 99 B26 C33 H33 SING N N 100 B26 C33 H34 SING N N 101 B26 C35 H35 SING N N 102 B26 C35 H36 SING N N 103 B26 C37 H37 SING N N 104 B26 C40 H38 SING N N 105 B26 C41 H39 SING N N 106 B26 C42 H40 SING N N 107 B26 C42 H41 SING N N 108 B26 C42 H42 SING N N 109 B26 O1 H43 SING N N 110 B26 O3 H44 SING N N 111 B26 O11 H45 SING N N 112 # 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 B26 SMILES ACDLabs 12.01 "Brc4ccc(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CNC(=O)Cc1ccc(O)c(OC)c1)CCCNC(=O)c2cccc(I)c2)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)cc4C" B26 InChI InChI 1.03 ;InChI=1S/C42H45BrF2IN6O11P/c1-23-17-27(11-14-30(23)43)39(57)51-32(18-24-8-12-28(13-9-24)42(44,45)64(60,61)62)41(59)50-31(7-4-16-48-38(56)26-5-3-6-29(46)21-26)40(58)52-33(37(47)55)22-49-36(54)20-25-10-15-34(53)35(19-25)63-2/h3,5-6,8-15,17,19,21,31-33,53H,4,7,16,18,20,22H2,1-2H3,(H2,47,55)(H,48,56)(H,49,54)(H,50,59)(H,51,57)(H,52,58)(H2,60,61,62)/t31-,32-,33+/m0/s1 ; B26 InChIKey InChI 1.03 UUBNUVGMYMXEBE-XFCANUNOSA-N B26 SMILES_CANONICAL CACTVS 3.370 "COc1cc(CC(=O)NC[C@@H](NC(=O)[C@H](CCCNC(=O)c2cccc(I)c2)NC(=O)[C@H](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)NC(=O)c4ccc(Br)c(C)c4)C(N)=O)ccc1O" B26 SMILES CACTVS 3.370 "COc1cc(CC(=O)NC[CH](NC(=O)[CH](CCCNC(=O)c2cccc(I)c2)NC(=O)[CH](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)NC(=O)c4ccc(Br)c(C)c4)C(N)=O)ccc1O" B26 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=O)c3cccc(c3)I)C(=O)N[C@H](CNC(=O)Cc4ccc(c(c4)OC)O)C(=O)N" B26 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1Br)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)c3cccc(c3)I)C(=O)NC(CNC(=O)Cc4ccc(c(c4)OC)O)C(=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 B26 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide" B26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;[[4-[(2S)-3-[[(2S)-1-[[(2R)-1-azanyl-3-[2-(3-methoxy-4-oxidanyl-phenyl)ethanoylamino]-1-oxidanylidene-propan-2-yl]amino]-5-[(3-iodanylphenyl)carbonylamino]-1-oxidanylidene-pentan-2-yl]amino]-2-[(4-bromanyl-3-methyl-phenyl)carbonylamino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic 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 B26 "Create component" 2012-08-10 RCSB B26 "Initial release" 2012-10-26 RCSB #