data_OPT # _chem_comp.id OPT _chem_comp.name "S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H55 N7 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-13 _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 830.048 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPT _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 3BC3 _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 OPT C1 C1 C 0 1 N N N -19.777 2.543 4.296 -4.805 0.660 -2.626 C1 OPT 1 OPT C2 C2 C 0 1 N N N -18.843 2.660 5.405 -3.800 0.600 -1.504 C2 OPT 2 OPT C7 C7 C 0 1 Y N N -20.160 1.251 3.628 -6.032 1.402 -2.161 C7 OPT 3 OPT C8 C8 C 0 1 Y N N -19.143 0.674 2.716 -7.072 0.710 -1.568 C8 OPT 4 OPT C9 C9 C 0 1 Y N N -19.419 -0.577 2.043 -8.198 1.384 -1.140 C9 OPT 5 OPT C10 C10 C 0 1 Y N N -21.349 -5.219 0.038 -11.747 4.858 0.004 C10 OPT 6 OPT C11 C11 C 0 1 Y N N -21.285 -3.864 2.318 -9.581 4.876 -1.018 C11 OPT 7 OPT C12 C12 C 0 1 Y N N -20.938 -2.604 1.519 -9.494 3.495 -0.850 C12 OPT 8 OPT C13 C13 C 0 1 Y N N -21.481 -5.129 1.571 -10.707 5.550 -0.590 C13 OPT 9 OPT C14 C14 C 0 1 Y N N -20.803 -2.663 -0.014 -10.540 2.805 -0.241 C14 OPT 10 OPT C15 C15 C 0 1 Y N N -21.010 -3.968 -0.736 -11.663 3.489 0.177 C15 OPT 11 OPT C20 C20 C 0 1 N N N -15.522 3.336 5.770 -1.957 -1.272 0.303 C20 OPT 12 OPT C22 C22 C 0 1 N N N -14.337 0.943 4.647 -3.812 -2.566 2.020 C22 OPT 13 OPT C24 C24 C 0 1 Y N N -14.941 0.971 2.136 -6.247 -3.142 2.037 C24 OPT 14 OPT C27 C27 C 0 1 Y N N -12.593 2.503 1.473 -6.581 -1.954 4.511 C27 OPT 15 OPT N29 N29 N 0 1 N N N -16.337 5.916 7.818 0.809 -0.313 -0.354 N29 OPT 16 OPT C30 C30 C 0 1 N N R -16.239 7.256 8.224 2.154 -0.466 -0.912 C30 OPT 17 OPT C31 C31 C 0 1 N N N -15.092 8.089 7.439 2.433 -1.948 -1.172 C31 OPT 18 OPT C32 C32 C 0 1 N N N -13.688 7.421 7.113 1.484 -2.463 -2.256 C32 OPT 19 OPT C33 C33 C 0 1 N N N -12.625 8.409 7.382 1.763 -3.944 -2.516 C33 OPT 20 OPT C35 C35 C 0 1 N N N -10.188 7.742 7.924 1.091 -5.861 -3.834 C35 OPT 21 OPT O3 O3 O 0 1 N N N -18.950 1.865 6.367 -4.055 1.109 -0.433 O3 OPT 22 OPT C4 C4 C 0 1 Y N N -20.728 -1.321 2.245 -8.286 2.765 -1.308 C4 OPT 23 OPT C5 C5 C 0 1 Y N N -21.788 -0.731 3.186 -7.235 3.457 -1.906 C5 OPT 24 OPT C6 C6 C 0 1 Y N N -21.507 0.546 3.875 -6.112 2.773 -2.325 C6 OPT 25 OPT N16 N16 N 0 1 N N N -17.791 3.788 5.254 -2.618 -0.020 -1.691 N16 OPT 26 OPT C17 C17 C 0 1 N N R -16.807 3.985 6.320 -1.641 -0.079 -0.601 C17 OPT 27 OPT C18 C18 C 0 1 N N N -16.810 5.470 6.434 -0.257 -0.236 -1.175 C18 OPT 28 OPT O19 O19 O 0 1 N N N -17.154 6.298 5.533 -0.102 -0.294 -2.377 O19 OPT 29 OPT SG2 SG2 S 0 1 N N N -15.575 1.571 5.700 -3.624 -1.082 0.994 SG2 OPT 30 OPT C23 C23 C 0 1 Y N N -14.048 1.348 3.170 -5.169 -2.556 2.674 C23 OPT 31 OPT C25 C25 C 0 1 Y N N -12.855 2.129 2.826 -5.336 -1.963 3.911 C25 OPT 32 OPT C26 C26 C 0 1 Y N N -14.682 1.345 0.776 -7.494 -3.128 2.634 C26 OPT 33 OPT C28 C28 C 0 1 Y N N -13.514 2.107 0.441 -7.662 -2.529 3.869 C28 OPT 34 OPT N34 N34 N 0 1 N N N -11.276 8.181 7.176 0.852 -4.438 -3.558 N34 OPT 35 OPT N36 N36 N 0 1 N N N -10.094 7.768 9.285 -0.041 -6.409 -4.594 N36 OPT 36 OPT N37 N37 N 0 1 N N N -9.078 7.238 7.316 2.324 -6.007 -4.620 N37 OPT 37 OPT C38 C38 C 0 1 N N N -15.783 7.485 9.585 3.168 0.071 0.065 C38 OPT 38 OPT O39 O39 O 0 1 N N N -16.119 8.587 10.086 2.802 0.537 1.124 O39 OPT 39 OPT N40 N40 N 0 1 N N N -15.058 6.559 10.160 4.481 0.035 -0.237 N40 OPT 40 OPT C41 C41 C 0 1 N N S -14.602 6.810 11.434 5.466 0.558 0.713 C41 OPT 41 OPT C42 C42 C 0 1 N N N -13.294 7.673 11.311 6.709 0.974 -0.030 C42 OPT 42 OPT O43 O43 O 0 1 N N N -12.380 7.244 10.565 6.766 0.847 -1.235 O43 OPT 43 OPT C44 C44 C 0 1 N N N -14.253 5.469 12.240 5.820 -0.529 1.730 C44 OPT 44 OPT C45 C45 C 0 1 Y N N -13.698 5.791 13.663 4.604 -0.858 2.557 C45 OPT 45 OPT C46 C46 C 0 1 Y N N -14.620 5.929 14.806 4.355 -0.162 3.726 C46 OPT 46 OPT C47 C47 C 0 1 Y N N -12.218 5.971 13.876 3.736 -1.852 2.144 C47 OPT 47 OPT C48 C48 C 0 1 Y N N -14.090 6.238 16.120 3.241 -0.462 4.486 C48 OPT 48 OPT C49 C49 C 0 1 Y N N -11.707 6.279 15.185 2.621 -2.156 2.900 C49 OPT 49 OPT C50 C50 C 0 1 Y N N -12.637 6.413 16.300 2.371 -1.462 4.075 C50 OPT 50 OPT O51 O51 O 0 1 N N N -12.145 6.704 17.512 1.275 -1.759 4.821 O51 OPT 51 OPT C52 C52 C 0 1 Y N N -13.578 11.903 11.506 11.237 2.855 0.170 C52 OPT 52 OPT C53 C53 C 0 1 Y N N -13.710 12.580 12.873 11.356 4.147 -0.308 C53 OPT 53 OPT C54 C54 C 0 1 Y N N -14.794 13.559 13.080 12.498 4.531 -0.985 C54 OPT 54 OPT C55 C55 C 0 1 Y N N -15.732 13.868 11.969 13.522 3.623 -1.184 C55 OPT 55 OPT C56 C56 C 0 1 Y N N -15.598 13.209 10.652 13.403 2.332 -0.705 C56 OPT 56 OPT C57 C57 C 0 1 Y N N -14.528 12.229 10.409 12.260 1.948 -0.028 C57 OPT 57 OPT C58 C58 C 0 1 N N N -12.495 10.905 11.251 9.994 2.439 0.914 C58 OPT 58 OPT C59 C59 C 0 1 N N N -12.121 9.809 12.176 8.965 1.893 -0.079 C59 OPT 59 OPT N60 N60 N 0 1 N N N -13.381 8.887 12.178 7.757 1.488 0.644 N60 OPT 60 OPT H1 H1 H 0 1 N N N -20.723 2.946 4.686 -4.368 1.179 -3.478 H1 OPT 61 OPT H1A H1A H 0 1 N N N -19.212 3.036 3.492 -5.083 -0.352 -2.920 H1A OPT 62 OPT H8 H8 H 0 1 N N N -18.204 1.183 2.555 -7.004 -0.360 -1.438 H8 OPT 63 OPT H9 H9 H 0 1 N N N -18.675 -0.993 1.380 -9.010 0.843 -0.678 H9 OPT 64 OPT H10 H10 H 0 1 N N N -21.496 -6.159 -0.473 -12.626 5.390 0.337 H10 OPT 65 OPT H11 H11 H 0 1 N N N -21.384 -3.832 3.393 -8.769 5.417 -1.481 H11 OPT 66 OPT H13 H13 H 0 1 N N N -21.726 -6.024 2.123 -10.776 6.620 -0.719 H13 OPT 67 OPT H14 H14 H 0 1 N N N -20.560 -1.770 -0.570 -10.477 1.735 -0.109 H14 OPT 68 OPT H15 H15 H 0 1 N N N -20.916 -4.009 -1.811 -12.478 2.953 0.641 H15 OPT 69 OPT H20 H20 H 0 1 N N N -15.364 3.711 4.748 -1.908 -2.192 -0.279 H20 OPT 70 OPT H20A H20A H 0 0 N N N -14.709 3.603 6.461 -1.230 -1.315 1.114 H20A OPT 71 OPT H22 H22 H 0 1 N N N -13.400 1.180 5.172 -3.716 -3.454 1.395 H22 OPT 72 OPT H22A H22A H 0 0 N N N -14.733 -0.070 4.484 -3.038 -2.578 2.788 H22A OPT 73 OPT H24 H24 H 0 1 N N N -15.824 0.397 2.374 -6.117 -3.606 1.071 H24 OPT 74 OPT H27 H27 H 0 1 N N N -11.712 3.077 1.227 -6.712 -1.490 5.477 H27 OPT 75 OPT HN29 HN29 H 0 0 N N N -16.081 5.208 8.476 0.684 -0.267 0.607 HN29 OPT 76 OPT H30 H30 H 0 1 N N N -17.279 7.565 8.046 2.224 0.087 -1.849 H30 OPT 77 OPT H31 H31 H 0 1 N N N -15.529 8.362 6.467 3.464 -2.071 -1.503 H31 OPT 78 OPT H31A H31A H 0 0 N N N -14.833 8.891 8.145 2.276 -2.514 -0.254 H31A OPT 79 OPT H32 H32 H 0 1 N N N -13.541 6.534 7.747 0.453 -2.339 -1.925 H32 OPT 80 OPT H32A H32A H 0 0 N N N -13.655 7.111 6.058 1.641 -1.897 -3.175 H32A OPT 81 OPT H33 H33 H 0 1 N N N -12.867 9.265 6.734 2.794 -4.068 -2.848 H33 OPT 82 OPT H33A H33A H 0 0 N N N -12.667 8.476 8.479 1.606 -4.510 -1.598 H33A OPT 83 OPT H5 H5 H 0 1 N N N -22.726 -1.242 3.342 -7.298 4.527 -2.038 H5 OPT 84 OPT H6 H6 H 0 1 N N N -22.237 0.979 4.543 -5.295 3.309 -2.785 H6 OPT 85 OPT HN16 HN16 H 0 0 N N N -17.784 4.372 4.442 -2.414 -0.427 -2.548 HN16 OPT 86 OPT H17 H17 H 0 1 N N N -16.965 3.549 7.317 -1.691 0.842 -0.019 H17 OPT 87 OPT H25 H25 H 0 1 N N N -12.167 2.424 3.605 -4.494 -1.506 4.409 H25 OPT 88 OPT H26 H26 H 0 1 N N N -15.371 1.051 -0.002 -8.337 -3.585 2.137 H26 OPT 89 OPT H28 H28 H 0 1 N N N -13.326 2.384 -0.586 -8.635 -2.522 4.338 H28 OPT 90 OPT HN34 HN34 H 0 0 N N N -11.306 7.488 6.456 -0.111 -4.277 -3.302 HN34 OPT 91 OPT HN36 HN36 H 0 0 N N N -9.131 7.774 9.553 0.100 -7.388 -4.797 HN36 OPT 92 OPT HN3A HN3A H 0 0 N N N -10.542 8.591 9.634 -0.910 -6.263 -4.103 HN3A OPT 93 OPT HN37 HN37 H 0 0 N N N -9.259 7.115 6.340 2.545 -6.980 -4.768 HN37 OPT 94 OPT HN40 HN40 H 0 0 N N N -14.844 5.702 9.691 4.773 -0.337 -1.083 HN40 OPT 95 OPT H41 H41 H 0 1 N N N -15.397 7.330 11.989 5.047 1.420 1.233 H41 OPT 96 OPT H44 H44 H 0 1 N N N -15.168 4.867 12.343 6.155 -1.423 1.205 H44 OPT 97 OPT H44A H44A H 0 0 N N N -13.482 4.918 11.682 6.617 -0.171 2.382 H44A OPT 98 OPT H46 H46 H 0 1 N N N -15.683 5.801 14.665 5.032 0.616 4.045 H46 OPT 99 OPT H47 H47 H 0 1 N N N -11.538 5.869 13.043 3.931 -2.391 1.228 H47 OPT 100 OPT H48 H48 H 0 1 N N N -14.757 6.340 16.963 3.047 0.082 5.398 H48 OPT 101 OPT H49 H49 H 0 1 N N N -10.646 6.410 15.340 1.943 -2.932 2.576 H49 OPT 102 OPT HO51 HO51 H 0 0 N N N -11.199 6.773 17.462 0.488 -1.250 4.582 HO51 OPT 103 OPT H53 H53 H 0 1 N N N -13.022 12.345 13.671 10.556 4.856 -0.154 H53 OPT 104 OPT H54 H54 H 0 1 N N N -14.906 14.050 14.036 12.591 5.540 -1.359 H54 OPT 105 OPT H55 H55 H 0 1 N N N -16.524 14.585 12.126 14.414 3.923 -1.713 H55 OPT 106 OPT H56 H56 H 0 1 N N N -16.293 13.450 9.861 14.202 1.622 -0.860 H56 OPT 107 OPT H57 H57 H 0 1 N N N -14.433 11.752 9.445 12.167 0.939 0.345 H57 OPT 108 OPT H58 H58 H 0 1 N N N -12.798 10.396 10.324 10.246 1.665 1.638 H58 OPT 109 OPT H58A H58A H 0 0 N N N -11.601 11.544 11.308 9.575 3.301 1.434 H58A OPT 110 OPT H59 H59 H 0 1 N N N -11.228 9.271 11.824 8.713 2.667 -0.803 H59 OPT 111 OPT H59A H59A H 0 0 N N N -11.857 10.171 13.181 9.383 1.031 -0.599 H59A OPT 112 OPT HN60 HN60 H 0 0 N N N -14.193 9.095 12.724 7.711 1.590 1.607 HN60 OPT 113 OPT H541 H541 H 0 0 N N N -11.219 8.101 7.787 1.193 -6.402 -2.894 H541 OPT 114 OPT H551 H551 H 0 0 N N N -8.315 7.873 7.436 2.254 -5.514 -5.497 H551 OPT 115 # 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 OPT C1 C2 SING N N 1 OPT C1 H1 SING N N 2 OPT C1 H1A SING N N 3 OPT C2 O3 DOUB N N 4 OPT C7 C1 SING N N 5 OPT C7 C6 SING Y N 6 OPT C8 C7 DOUB Y N 7 OPT C8 H8 SING N N 8 OPT C9 C8 SING Y N 9 OPT C9 C4 DOUB Y N 10 OPT C9 H9 SING N N 11 OPT C10 C13 SING Y N 12 OPT C10 H10 SING N N 13 OPT C11 H11 SING N N 14 OPT C12 C11 SING Y N 15 OPT C12 C4 SING Y N 16 OPT C13 C11 DOUB Y N 17 OPT C13 H13 SING N N 18 OPT C14 C12 DOUB Y N 19 OPT C14 H14 SING N N 20 OPT C15 C10 DOUB Y N 21 OPT C15 C14 SING Y N 22 OPT C15 H15 SING N N 23 OPT C20 C17 SING N N 24 OPT C20 H20 SING N N 25 OPT C20 H20A SING N N 26 OPT C22 SG2 SING N N 27 OPT C22 H22 SING N N 28 OPT C22 H22A SING N N 29 OPT C24 C23 SING Y N 30 OPT C24 H24 SING N N 31 OPT C27 C25 SING Y N 32 OPT C27 H27 SING N N 33 OPT N29 C30 SING N N 34 OPT N29 HN29 SING N N 35 OPT C30 C38 SING N N 36 OPT C30 H30 SING N N 37 OPT C31 C30 SING N N 38 OPT C31 H31 SING N N 39 OPT C31 H31A SING N N 40 OPT C32 C31 SING N N 41 OPT C32 C33 SING N N 42 OPT C32 H32 SING N N 43 OPT C32 H32A SING N N 44 OPT C33 H33 SING N N 45 OPT C33 H33A SING N N 46 OPT C35 N36 SING N N 47 OPT C4 C5 SING Y N 48 OPT C5 C6 DOUB Y N 49 OPT C5 H5 SING N N 50 OPT C6 H6 SING N N 51 OPT N16 C2 SING N N 52 OPT N16 C17 SING N N 53 OPT N16 HN16 SING N N 54 OPT C17 C18 SING N N 55 OPT C17 H17 SING N N 56 OPT C18 N29 SING N N 57 OPT O19 C18 DOUB N N 58 OPT SG2 C20 SING N N 59 OPT C23 C22 SING N N 60 OPT C25 C23 DOUB Y N 61 OPT C25 H25 SING N N 62 OPT C26 C24 DOUB Y N 63 OPT C26 H26 SING N N 64 OPT C28 C27 DOUB Y N 65 OPT C28 C26 SING Y N 66 OPT C28 H28 SING N N 67 OPT N34 C33 SING N N 68 OPT N34 C35 SING N N 69 OPT N34 HN34 SING N N 70 OPT N36 HN36 SING N N 71 OPT N36 HN3A SING N N 72 OPT N37 C35 SING N N 73 OPT N37 HN37 SING N N 74 OPT C38 O39 DOUB N N 75 OPT C38 N40 SING N N 76 OPT N40 C41 SING N N 77 OPT N40 HN40 SING N N 78 OPT C41 C44 SING N N 79 OPT C41 H41 SING N N 80 OPT C42 C41 SING N N 81 OPT C42 N60 SING N N 82 OPT O43 C42 DOUB N N 83 OPT C44 C45 SING N N 84 OPT C44 H44 SING N N 85 OPT C44 H44A SING N N 86 OPT C45 C47 DOUB Y N 87 OPT C45 C46 SING Y N 88 OPT C46 C48 DOUB Y N 89 OPT C46 H46 SING N N 90 OPT C47 C49 SING Y N 91 OPT C47 H47 SING N N 92 OPT C48 C50 SING Y N 93 OPT C48 H48 SING N N 94 OPT C49 C50 DOUB Y N 95 OPT C49 H49 SING N N 96 OPT C50 O51 SING N N 97 OPT O51 HO51 SING N N 98 OPT C52 C53 SING Y N 99 OPT C53 C54 DOUB Y N 100 OPT C53 H53 SING N N 101 OPT C54 H54 SING N N 102 OPT C55 C54 SING Y N 103 OPT C55 H55 SING N N 104 OPT C56 C55 DOUB Y N 105 OPT C56 H56 SING N N 106 OPT C57 C52 DOUB Y N 107 OPT C57 C56 SING Y N 108 OPT C57 H57 SING N N 109 OPT C58 C52 SING N N 110 OPT C58 C59 SING N N 111 OPT C58 H58 SING N N 112 OPT C58 H58A SING N N 113 OPT C59 N60 SING N N 114 OPT C59 H59 SING N N 115 OPT C59 H59A SING N N 116 OPT N60 HN60 SING N N 117 OPT C35 H541 SING N N 118 OPT N37 H551 SING N N 119 # 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 OPT SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccc(O)cc2)CCCNC(N)N)CSCc3ccccc3)Cc5ccc(c4ccccc4)cc5" OPT SMILES_CANONICAL CACTVS 3.341 "NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5" OPT SMILES CACTVS 3.341 "NC(N)NCCC[CH](NC(=O)[CH](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5" OPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(N)N)NC(=O)[C@H](CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5" OPT SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(N)N)NC(=O)C(CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5" OPT InChI InChI 1.03 ;InChI=1S/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1 ; OPT InChIKey InChI 1.03 IMZNRHOMBTZKJS-IWSHAHEXSA-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 OPT "SYSTEMATIC NAME" ACDLabs 10.04 "S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide" OPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[(2R)-3-benzylsulfanyl-2-[2-(4-phenylphenyl)ethanoylamino]propanoyl]amino]-5-(diaminomethylamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OPT "Create component" 2007-11-13 RCSB OPT "Modify aromatic_flag" 2011-06-04 RCSB OPT "Modify descriptor" 2011-06-04 RCSB #