data_P11 # _chem_comp.id P11 _chem_comp.name "IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H56 N17 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2002-04-24 _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 914.992 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P11 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LEJ _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 P11 C2 C2 C 0 1 Y N N 12.931 1.681 5.684 15.546 -4.581 -0.287 C2 P11 1 P11 N3 N3 N 0 1 Y N N 13.080 0.572 4.873 16.774 -5.054 -0.275 N3 P11 2 P11 C4 C4 C 0 1 Y N N 13.852 -0.332 5.603 16.735 -6.379 -0.397 C4 P11 3 P11 C5 C5 C 0 1 Y N N 14.144 0.209 6.845 15.438 -6.762 -0.484 C5 P11 4 P11 N2 N2 N 0 1 Y N N 13.633 1.480 6.878 14.683 -5.634 -0.412 N2 P11 5 P11 C3 C3 C 0 1 N N N 13.794 2.431 8.002 13.220 -5.559 -0.464 C3 P11 6 P11 C1 C1 C 0 1 N N N 12.232 2.929 5.294 15.166 -3.162 -0.175 C1 P11 7 P11 O1 O1 O 0 1 N N N 12.269 3.909 6.034 13.993 -2.843 -0.199 O1 P11 8 P11 N1 N1 N 0 1 N N N 11.587 2.925 4.117 16.119 -2.217 -0.045 N1 P11 9 P11 C7 C7 C 0 1 Y N N 9.879 5.361 2.033 14.548 1.016 0.177 C7 P11 10 P11 C8 C8 C 0 1 Y N N 10.185 4.037 2.383 14.450 -0.353 0.043 C8 P11 11 P11 C9 C9 C 0 1 Y N N 11.029 4.051 3.508 15.756 -0.863 0.062 C9 P11 12 P11 C10 C10 C 0 1 Y N N 11.203 5.394 3.836 16.609 0.187 0.196 C10 P11 13 P11 N5 N5 N 0 1 Y N N 10.519 6.177 2.950 15.884 1.333 0.267 N5 P11 14 P11 C11 C11 C 0 1 N N N 10.597 7.656 2.937 16.433 2.683 0.414 C11 P11 15 P11 C6 C6 C 0 1 N N N 9.086 5.863 0.883 13.429 1.964 0.211 C6 P11 16 P11 O2 O2 O 0 1 N N N 8.943 7.081 0.689 13.647 3.162 0.229 O2 P11 17 P11 N4 N4 N 0 1 N N N 8.571 4.986 0.014 12.161 1.510 0.223 N4 P11 18 P11 C13 C13 C 0 1 N N N 7.785 5.411 -1.138 11.043 2.454 0.144 C13 P11 19 P11 C14 C14 C 0 1 N N N 6.845 4.307 -1.619 9.722 1.684 0.177 C14 P11 20 P11 C12 C12 C 0 1 N N N 6.004 4.730 -2.823 8.572 2.655 0.095 C12 P11 21 P11 O3 O3 O 0 1 N N N 6.108 5.866 -3.290 8.789 3.846 0.018 O3 P11 22 P11 N6 N6 N 0 1 N N N 5.179 3.791 -3.327 7.304 2.200 0.107 N6 P11 23 P11 C16 C16 C 0 1 Y N N 2.736 3.486 -5.903 4.220 3.886 -0.052 C16 P11 24 P11 N9 N9 N 0 1 Y N N 3.289 3.079 -4.700 4.939 2.785 0.028 N9 P11 25 P11 C18 C18 C 0 1 Y N N 4.334 3.935 -4.432 6.233 3.105 0.031 C18 P11 26 P11 C19 C19 C 0 1 Y N N 4.387 4.903 -5.431 6.338 4.460 -0.059 C19 P11 27 P11 N8 N8 N 0 1 Y N N 3.422 4.603 -6.356 5.071 4.954 -0.111 N8 P11 28 P11 C17 C17 C 0 1 N N N 3.190 5.380 -7.594 4.691 6.365 -0.212 C17 P11 29 P11 C15 C15 C 0 1 N N N 1.647 2.797 -6.635 2.749 3.955 -0.079 C15 P11 30 P11 O4 O4 O 0 1 N N N 1.406 3.067 -7.825 2.192 5.033 -0.160 O4 P11 31 P11 N7 N7 N 0 1 N N N 0.977 1.862 -5.969 2.021 2.823 -0.014 N7 P11 32 P11 C21 C21 C 0 1 N N N 0.033 0.955 -6.615 0.557 2.891 -0.040 C21 P11 33 P11 C22 C22 C 0 1 N N N -0.478 -0.090 -5.623 -0.021 1.477 0.046 C22 P11 34 P11 C20 C20 C 0 1 N N N -1.413 -1.143 -6.231 -1.526 1.547 0.019 C20 P11 35 P11 O5 O5 O 0 1 N N N -1.604 -1.197 -7.453 -2.082 2.622 -0.062 O5 P11 36 P11 N10 N10 N 0 1 N N N -2.022 -1.939 -5.338 -2.254 0.415 0.084 N10 P11 37 P11 C24 C24 C 0 1 Y N N -4.717 -4.283 -5.328 -5.730 -0.125 0.068 C24 P11 38 P11 N13 N13 N 0 1 Y N N -3.933 -3.316 -4.705 -4.488 -0.561 0.110 N13 P11 39 P11 C26 C26 C 0 1 Y N N -2.980 -2.915 -5.635 -3.656 0.480 0.059 C26 P11 40 P11 C27 C27 C 0 1 Y N N -3.178 -3.637 -6.805 -4.400 1.617 -0.029 C27 P11 41 P11 N12 N12 N 0 1 Y N N -4.253 -4.460 -6.618 -5.708 1.238 -0.023 N12 P11 42 P11 C25 C25 C 0 1 N N N -4.787 -5.359 -7.662 -6.872 2.124 -0.101 C25 P11 43 P11 C23 C23 C 0 1 N N N -5.822 -5.051 -4.696 -6.939 -0.966 0.107 C23 P11 44 P11 O6 O6 O 0 1 N N N -6.334 -5.989 -5.306 -8.040 -0.451 0.055 O6 P11 45 P11 N11 N11 N 0 1 N N N -6.235 -4.663 -3.465 -6.826 -2.306 0.198 N11 P11 46 P11 C29 C29 C 0 1 Y N N -8.714 -5.815 -1.068 -10.118 -3.765 0.247 C29 P11 47 P11 C30 C30 C 0 1 Y N N -7.902 -4.805 -1.627 -9.305 -2.653 0.191 C30 P11 48 P11 C31 C31 C 0 1 Y N N -7.184 -5.353 -2.692 -7.980 -3.108 0.235 C31 P11 49 P11 C32 C32 C 0 1 Y N N -7.559 -6.679 -2.785 -8.010 -4.464 0.326 C32 P11 50 P11 N15 N15 N 0 1 Y N N -8.444 -6.978 -1.784 -9.306 -4.873 0.334 N15 P11 51 P11 C33 C33 C 0 1 N N N -8.958 -8.340 -1.509 -9.763 -6.262 0.421 C33 P11 52 P11 C28 C28 C 0 1 N N N -9.676 -5.746 0.059 -11.585 -3.767 0.225 C28 P11 53 P11 O7 O7 O 0 1 N N N -10.192 -6.763 0.523 -12.194 -4.808 0.386 O7 P11 54 P11 N14 N14 N 0 1 N N N -9.991 -4.540 0.544 -12.257 -2.617 0.027 N14 P11 55 P11 C35 C35 C 0 1 N N N -11.040 -4.302 1.532 -13.719 -2.598 0.117 C35 P11 56 P11 C36 C36 C 0 1 N N N -10.458 -4.337 2.944 -14.229 -1.179 -0.148 C36 P11 57 P11 C34 C34 C 0 1 N N N -11.547 -4.101 3.974 -15.733 -1.160 -0.055 C34 P11 58 P11 O8 O8 O 0 1 N N N -12.238 -5.042 4.350 -16.338 -2.180 0.198 O8 P11 59 P11 N16 N16 N 0 1 N N N -11.667 -2.839 4.403 -16.405 -0.009 -0.253 N16 P11 60 P11 C37 C37 C 0 1 N N N -12.748 -2.313 5.218 -17.867 0.010 -0.163 C37 P11 61 P11 C38 C38 C 0 1 N N N -13.674 -1.534 4.278 -18.376 1.428 -0.428 C38 P11 62 P11 C39 C39 C 0 1 N N N -14.842 -0.742 4.887 -19.903 1.448 -0.334 C39 P11 63 P11 N17 N17 N 1 1 N N N -14.420 0.520 5.523 -20.392 2.809 -0.588 N17 P11 64 P11 C40 C40 C 0 1 N N N -14.103 0.368 6.959 -21.861 2.805 -0.616 C40 P11 65 P11 C41 C41 C 0 1 N N N -15.524 1.505 5.421 -19.925 3.705 0.479 C41 P11 66 P11 H4 H4 H 0 1 N N N 14.120 -1.298 5.172 17.591 -7.036 -0.422 H4 P11 67 P11 H5 H5 H 0 1 N N N 14.705 -0.209 7.656 15.073 -7.773 -0.591 H5 P11 68 P11 H31 1H3 H 0 1 N N N 12.824 2.665 8.449 12.817 -5.634 0.546 H31 P11 69 P11 H32A 2H3 H 0 0 N N N 14.243 3.340 7.634 12.920 -4.609 -0.906 H32A P11 70 P11 H33 3H3 H 0 1 N N N 14.449 2.024 8.772 12.836 -6.380 -1.070 H33 P11 71 P11 HN1 HN1 H 0 1 N N N 11.490 2.043 3.633 17.055 -2.472 -0.026 HN1 P11 72 P11 H8 H8 H 0 1 N N N 9.846 3.153 1.855 13.539 -0.925 -0.053 H8 P11 73 P11 H10 H10 H 0 1 N N N 11.784 5.811 4.629 17.687 0.120 0.240 H10 P11 74 P11 H111 1H11 H 0 0 N N N 11.043 7.982 1.996 16.681 3.084 -0.569 H111 P11 75 P11 H112 2H11 H 0 0 N N N 11.215 8.019 3.756 15.694 3.326 0.893 H112 P11 76 P11 H113 3H11 H 0 0 N N N 9.586 8.066 3.049 17.333 2.644 1.028 H113 P11 77 P11 HN4 HN4 H 0 1 N N N 8.727 3.992 0.147 11.987 0.557 0.285 HN4 P11 78 P11 H131 1H13 H 0 0 N N N 7.202 6.296 -0.881 11.086 3.139 0.991 H131 P11 79 P11 H132 2H13 H 0 0 N N N 8.460 5.665 -1.947 11.111 3.020 -0.785 H132 P11 80 P11 H141 1H14 H 0 0 N N N 7.434 3.439 -1.907 9.679 0.999 -0.670 H141 P11 81 P11 H142 2H14 H 0 0 N N N 6.179 4.051 -0.798 9.654 1.118 1.106 H142 P11 82 P11 HN6 HN6 H 0 1 N N N 5.175 2.886 -2.865 7.130 1.248 0.169 HN6 P11 83 P11 H19 H19 H 0 1 N N N 5.077 5.728 -5.552 7.253 5.033 -0.083 H19 P11 84 P11 H171 1H17 H 0 0 N N N 3.670 6.370 -7.508 4.612 6.646 -1.262 H171 P11 85 P11 H172 2H17 H 0 0 N N N 2.133 5.536 -7.766 3.729 6.518 0.278 H172 P11 86 P11 H173 3H17 H 0 0 N N N 3.619 4.843 -8.436 5.448 6.981 0.273 H173 P11 87 P11 HN7 HN7 H 0 1 N N N 1.161 1.761 -4.972 2.465 1.963 0.051 HN7 P11 88 P11 H211 1H21 H 0 0 N N N -0.795 1.537 -7.030 0.206 3.480 0.807 H211 P11 89 P11 H212 2H21 H 0 0 N N N 0.541 0.449 -7.447 0.232 3.360 -0.969 H212 P11 90 P11 H221 1H22 H 0 0 N N N 0.378 -0.587 -5.170 0.331 0.888 -0.801 H221 P11 91 P11 H222 2H22 H 0 0 N N N -1.017 0.439 -4.842 0.304 1.008 0.975 H222 P11 92 P11 H10N NH10 H 0 0 N N N -1.781 -1.818 -4.362 -1.810 -0.445 0.149 H10N P11 93 P11 H27 H27 H 0 1 N N N -2.623 -3.596 -7.735 -4.025 2.628 -0.091 H27 P11 94 P11 H251 1H25 H 0 0 N N N -4.104 -5.349 -8.524 -7.145 2.275 -1.145 H251 P11 95 P11 H252 2H25 H 0 0 N N N -5.779 -5.003 -7.966 -7.709 1.672 0.432 H252 P11 96 P11 H253 3H25 H 0 0 N N N -4.835 -6.383 -7.262 -6.628 3.084 0.354 H253 P11 97 P11 H11N NH11 H 0 0 N N N -5.812 -3.844 -3.047 -5.948 -2.716 0.239 H11N P11 98 P11 H30 H30 H 0 1 N N N -7.827 -3.787 -1.289 -9.628 -1.625 0.118 H30 P11 99 P11 H32 H32 H 0 1 N N N -7.178 -7.440 -3.454 -7.147 -5.111 0.382 H32 P11 100 P11 H331 1H33 H 0 0 N N N -10.028 -8.381 -1.721 -9.825 -6.559 1.468 H331 P11 101 P11 H332 2H33 H 0 0 N N N -8.431 -9.055 -2.130 -10.746 -6.351 -0.041 H332 P11 102 P11 H333 3H33 H 0 0 N N N -8.777 -8.612 -0.475 -9.057 -6.910 -0.099 H333 P11 103 P11 H14N NH14 H 0 0 N N N -9.641 -3.727 0.064 -11.773 -1.801 -0.176 H14N P11 104 P11 H351 1H35 H 0 0 N N N -11.821 -5.063 1.463 -14.138 -3.278 -0.624 H351 P11 105 P11 H352 2H35 H 0 0 N N N -11.479 -3.319 1.355 -14.026 -2.913 1.114 H352 P11 106 P11 H361 1H36 H 0 0 N N N -9.943 -5.289 3.128 -13.810 -0.499 0.593 H361 P11 107 P11 H362 2H36 H 0 0 N N N -9.708 -3.554 3.001 -13.922 -0.864 -1.145 H362 P11 108 P11 H16N NH16 H 0 0 N N N -11.032 -2.133 4.030 -15.921 0.807 -0.456 H16N P11 109 P11 H371 1H37 H 0 0 N N N -12.306 -1.669 5.973 -18.286 -0.671 -0.904 H371 P11 110 P11 H372 2H37 H 0 0 N N N -13.300 -3.111 5.712 -18.174 -0.306 0.834 H372 P11 111 P11 H381 1H38 H 0 0 N N N -13.078 -0.835 3.699 -17.958 2.109 0.313 H381 P11 112 P11 H382 2H38 H 0 0 N N N -14.101 -2.255 3.562 -18.070 1.744 -1.425 H382 P11 113 P11 H391 1H39 H 0 0 N N N -15.402 -1.370 5.585 -20.322 0.767 -1.075 H391 P11 114 P11 H392 2H39 H 0 0 N N N -15.492 -0.517 4.042 -20.210 1.132 0.663 H392 P11 115 P11 H17N NH17 H 0 0 N N N -13.611 0.869 5.024 -20.040 3.133 -1.477 H17N P11 116 P11 H401 1H40 H 0 0 N N N -14.974 0.016 7.513 -22.242 2.456 0.343 H401 P11 117 P11 H402 2H40 H 0 0 N N N -13.794 1.323 7.359 -22.224 3.816 -0.805 H402 P11 118 P11 H403 3H40 H 0 0 N N N -13.294 -0.350 7.099 -22.207 2.141 -1.408 H403 P11 119 P11 H411 1H41 H 0 0 N N N -15.196 2.461 5.797 -18.836 3.708 0.500 H411 P11 120 P11 H412 2H41 H 0 0 N N N -15.818 1.633 4.380 -20.288 4.715 0.290 H412 P11 121 P11 H413 3H41 H 0 0 N N N -16.371 1.185 6.017 -20.306 3.355 1.439 H413 P11 122 # 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 P11 C2 N3 DOUB Y N 1 P11 C2 N2 SING Y N 2 P11 C2 C1 SING N N 3 P11 N3 C4 SING Y N 4 P11 C4 C5 DOUB Y N 5 P11 C4 H4 SING N N 6 P11 C5 N2 SING Y N 7 P11 C5 H5 SING N N 8 P11 N2 C3 SING N N 9 P11 C3 H31 SING N N 10 P11 C3 H32A SING N N 11 P11 C3 H33 SING N N 12 P11 C1 O1 DOUB N N 13 P11 C1 N1 SING N N 14 P11 N1 C9 SING N N 15 P11 N1 HN1 SING N N 16 P11 C7 C8 DOUB Y N 17 P11 C7 N5 SING Y N 18 P11 C7 C6 SING N N 19 P11 C8 C9 SING Y N 20 P11 C8 H8 SING N N 21 P11 C9 C10 DOUB Y N 22 P11 C10 N5 SING Y N 23 P11 C10 H10 SING N N 24 P11 N5 C11 SING N N 25 P11 C11 H111 SING N N 26 P11 C11 H112 SING N N 27 P11 C11 H113 SING N N 28 P11 C6 O2 DOUB N N 29 P11 C6 N4 SING N N 30 P11 N4 C13 SING N N 31 P11 N4 HN4 SING N N 32 P11 C13 C14 SING N N 33 P11 C13 H131 SING N N 34 P11 C13 H132 SING N N 35 P11 C14 C12 SING N N 36 P11 C14 H141 SING N N 37 P11 C14 H142 SING N N 38 P11 C12 O3 DOUB N N 39 P11 C12 N6 SING N N 40 P11 N6 C18 SING N N 41 P11 N6 HN6 SING N N 42 P11 C16 N9 DOUB Y N 43 P11 C16 N8 SING Y N 44 P11 C16 C15 SING N N 45 P11 N9 C18 SING Y N 46 P11 C18 C19 DOUB Y N 47 P11 C19 N8 SING Y N 48 P11 C19 H19 SING N N 49 P11 N8 C17 SING N N 50 P11 C17 H171 SING N N 51 P11 C17 H172 SING N N 52 P11 C17 H173 SING N N 53 P11 C15 O4 DOUB N N 54 P11 C15 N7 SING N N 55 P11 N7 C21 SING N N 56 P11 N7 HN7 SING N N 57 P11 C21 C22 SING N N 58 P11 C21 H211 SING N N 59 P11 C21 H212 SING N N 60 P11 C22 C20 SING N N 61 P11 C22 H221 SING N N 62 P11 C22 H222 SING N N 63 P11 C20 O5 DOUB N N 64 P11 C20 N10 SING N N 65 P11 N10 C26 SING N N 66 P11 N10 H10N SING N N 67 P11 C24 N13 DOUB Y N 68 P11 C24 N12 SING Y N 69 P11 C24 C23 SING N N 70 P11 N13 C26 SING Y N 71 P11 C26 C27 DOUB Y N 72 P11 C27 N12 SING Y N 73 P11 C27 H27 SING N N 74 P11 N12 C25 SING N N 75 P11 C25 H251 SING N N 76 P11 C25 H252 SING N N 77 P11 C25 H253 SING N N 78 P11 C23 O6 DOUB N N 79 P11 C23 N11 SING N N 80 P11 N11 C31 SING N N 81 P11 N11 H11N SING N N 82 P11 C29 C30 DOUB Y N 83 P11 C29 N15 SING Y N 84 P11 C29 C28 SING N N 85 P11 C30 C31 SING Y N 86 P11 C30 H30 SING N N 87 P11 C31 C32 DOUB Y N 88 P11 C32 N15 SING Y N 89 P11 C32 H32 SING N N 90 P11 N15 C33 SING N N 91 P11 C33 H331 SING N N 92 P11 C33 H332 SING N N 93 P11 C33 H333 SING N N 94 P11 C28 O7 DOUB N N 95 P11 C28 N14 SING N N 96 P11 N14 C35 SING N N 97 P11 N14 H14N SING N N 98 P11 C35 C36 SING N N 99 P11 C35 H351 SING N N 100 P11 C35 H352 SING N N 101 P11 C36 C34 SING N N 102 P11 C36 H361 SING N N 103 P11 C36 H362 SING N N 104 P11 C34 O8 DOUB N N 105 P11 C34 N16 SING N N 106 P11 N16 C37 SING N N 107 P11 N16 H16N SING N N 108 P11 C37 C38 SING N N 109 P11 C37 H371 SING N N 110 P11 C37 H372 SING N N 111 P11 C38 C39 SING N N 112 P11 C38 H381 SING N N 113 P11 C38 H382 SING N N 114 P11 C39 N17 SING N N 115 P11 C39 H391 SING N N 116 P11 C39 H392 SING N N 117 P11 N17 C40 SING N N 118 P11 N17 C41 SING N N 119 P11 N17 H17N SING N N 120 P11 C40 H401 SING N N 121 P11 C40 H402 SING N N 122 P11 C40 H403 SING N N 123 P11 C41 H411 SING N N 124 P11 C41 H412 SING N N 125 P11 C41 H413 SING N N 126 # 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 P11 SMILES ACDLabs 10.04 "O=C(c3nc(NC(=O)CCNC(=O)c2cc(NC(=O)c1nccn1C)cn2C)cn3C)NCCC(=O)Nc5nc(C(=O)Nc4cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c4)C)n(c5)C" P11 SMILES_CANONICAL CACTVS 3.341 "Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C" P11 SMILES CACTVS 3.341 "Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)NCCC(=O)Nc3cn(C)c(n3)C(=O)NCCC(=O)Nc4cn(C)c(n4)C(=O)Nc5cn(C)c(c5)C(=O)NCCC(=O)NCCC[NH+](C)C" P11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C" P11 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=O)Nc3cn(c(n3)C(=O)NCCC(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)C" P11 InChI InChI 1.03 ;InChI=1S/C41H55N17O8/c1-53(2)17-8-12-42-31(59)9-13-44-37(62)28-20-26(22-56(28)5)48-41(66)36-52-30(24-58(36)7)50-33(61)11-15-46-39(64)35-51-29(23-57(35)6)49-32(60)10-14-45-38(63)27-19-25(21-55(27)4)47-40(65)34-43-16-18-54(34)3/h16,18-24H,8-15,17H2,1-7H3,(H,42,59)(H,44,62)(H,45,63)(H,46,64)(H,47,65)(H,48,66)(H,49,60)(H,50,61)/p+1 ; P11 InChIKey InChI 1.03 XZTAUBIMIILCRT-UHFFFAOYSA-O # 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 P11 "SYSTEMATIC NAME" ACDLabs 10.04 ;N,N-dimethyl-3-{[3-({[1-methyl-4-({[1-methyl-4-({3-[({1-methyl-4-[(3-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}propanoyl)amino]-1H-imidazol-2-yl}carbonyl)amino]propanoyl}amino)-1H-imidazol-2-yl]carbonyl}amino)-1H-pyrrol-2-yl]carbonyl}amino)propanoyl]amino}propan-1-aminium (non-preferred name) ; P11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]propanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P11 "Create component" 2002-04-24 RCSB P11 "Modify descriptor" 2011-06-04 RCSB #