data_0GQ # _chem_comp.id 0GQ _chem_comp.name "4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H64 N10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-09 _chem_comp.pdbx_modified_date 2011-07-13 _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 793.010 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GQ _chem_comp.pdbx_model_coordinates_details "not provided" _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 1E80 _chem_comp.pdbx_subcomponent_list "MRM PHE BAL CHS ILE NSP" _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 0GQ NB N1 N 0 1 N N N 31.388 -6.247 -9.537 13.469 0.664 2.085 NB MRM 1 0GQ CM1 C1 C 0 1 N N N 31.457 -6.835 -8.192 12.393 -0.317 1.893 CM1 MRM 2 0GQ CM2 C2 C 0 1 N N N 32.187 -5.870 -7.239 12.339 -0.735 0.422 CM2 MRM 3 0GQ CM5 C3 C 0 1 N N N 32.565 -7.904 -8.151 11.056 0.308 2.296 CM5 MRM 4 0GQ CM3 C4 C 0 1 N N N 32.105 -6.412 -5.799 11.238 -1.783 0.232 CM3 MRM 5 0GQ NM N2 N 0 1 N N N 32.804 -7.692 -5.708 9.975 -1.242 0.752 NM MRM 6 0GQ CM4 C5 C 0 1 N N N 32.509 -8.634 -6.796 9.940 -0.728 2.128 CM4 MRM 7 0GQ C C6 C 0 1 N N N 33.784 -7.818 -4.618 8.870 -1.217 -0.019 C MRM 8 0GQ O O1 O 0 1 N N N 34.438 -8.878 -4.536 8.934 -1.556 -1.185 O MRM 9 0GQ N N3 N 0 1 N N N 33.988 -6.865 -3.702 7.694 -0.816 0.502 N PHE 10 0GQ CA C7 C 0 1 N N S 34.914 -7.147 -2.597 6.471 -0.897 -0.300 CA PHE 11 0GQ C1 C8 C 0 1 N N N 34.479 -8.409 -1.851 5.473 0.114 0.201 C PHE 12 0GQ O1 O3 O 0 1 N N N 33.285 -8.647 -1.673 5.755 0.833 1.137 O PHE 13 0GQ CB C9 C 0 1 N N N 34.960 -5.963 -1.634 5.877 -2.302 -0.182 CB PHE 14 0GQ CG C10 C 0 1 Y N N 35.493 -4.700 -2.250 6.824 -3.302 -0.795 CG PHE 15 0GQ CD1 C11 C 0 1 Y N N 36.847 -4.547 -2.487 7.798 -3.899 -0.017 CD1 PHE 16 0GQ CD2 C12 C 0 1 Y N N 34.637 -3.664 -2.575 6.715 -3.625 -2.135 CD2 PHE 17 0GQ CE1 C13 C 0 1 Y N N 37.345 -3.370 -3.018 8.666 -4.815 -0.579 CE1 PHE 18 0GQ CE2 C14 C 0 1 Y N N 35.124 -2.487 -3.101 7.584 -4.541 -2.697 CE2 PHE 19 0GQ CZ C15 C 0 1 Y N N 36.477 -2.343 -3.342 8.561 -5.135 -1.920 CZ PHE 20 0GQ N1 N4 N 0 1 N N N 35.454 -9.208 -1.432 4.266 0.220 -0.390 N BAL 21 0GQ CB1 C16 C 0 1 N N N 35.188 -10.451 -0.723 3.296 1.203 0.097 CB BAL 22 0GQ CA1 C17 C 0 1 N N N 34.743 -10.167 0.705 2.018 1.118 -0.741 CA BAL 23 0GQ C2 C18 C 0 1 N N N 35.921 -9.960 1.643 1.020 2.129 -0.240 C BAL 24 0GQ O2 O5 O 0 1 N N N 37.008 -10.499 1.433 1.302 2.848 0.695 O BAL 25 0GQ N2 N5 N 0 1 N N N 35.775 -9.119 2.700 -0.186 2.235 -0.831 N CHS 26 0GQ CA2 C19 C 0 1 N N S 36.769 -8.779 3.733 -1.115 3.291 -0.418 CA CHS 27 0GQ CB2 C20 C 0 1 N N N 37.032 -7.272 3.728 -0.727 4.606 -1.097 CB CHS 28 0GQ CG1 C21 C 0 1 N N N 37.346 -6.698 2.345 -1.613 5.734 -0.567 CG CHS 29 0GQ CD11 C22 C 0 0 N N N 38.601 -7.336 1.749 -1.317 7.022 -1.339 CD1 CHS 30 0GQ CD21 C23 C 0 0 N N N 37.479 -5.172 2.426 -1.325 5.953 0.920 CD2 CHS 31 0GQ CE11 C24 C 0 0 N N N 39.020 -6.704 0.424 -2.203 8.150 -0.808 CE1 CHS 32 0GQ CE21 C25 C 0 0 N N N 37.885 -4.550 1.091 -2.211 7.082 1.451 CE2 CHS 33 0GQ CZ1 C26 C 0 1 N N N 39.161 -5.186 0.531 -1.915 8.369 0.679 CZ CHS 34 0GQ CH C27 C 0 1 N N S 36.253 -9.241 5.107 -2.538 2.906 -0.826 CH CHS 35 0GQ OH O7 O 0 1 N N N 34.914 -8.756 5.281 -2.601 2.746 -2.244 OH CHS 36 0GQ CM C28 C 0 1 N N N 36.273 -10.751 5.245 -2.926 1.591 -0.146 CM CHS 37 0GQ C3 C29 C 0 1 N N N 37.663 -11.343 5.324 -4.368 1.275 -0.449 C CHS 38 0GQ O3 O8 O 0 1 N N N 38.249 -11.695 4.292 -5.022 2.028 -1.140 O CHS 39 0GQ N3 N6 N 0 1 N N N 38.205 -11.536 6.523 -4.931 0.157 0.048 N ILE 40 0GQ CA3 C30 C 0 1 N N S 39.523 -12.170 6.637 -6.297 -0.209 -0.336 CA ILE 41 0GQ C4 C31 C 0 1 N N N 39.482 -13.587 6.075 -6.960 -0.942 0.802 C ILE 42 0GQ O4 O10 O 0 1 N N N 38.507 -14.312 6.283 -6.367 -1.101 1.847 O ILE 43 0GQ CB3 C32 C 0 1 N N S 40.017 -12.205 8.088 -6.255 -1.112 -1.570 CB ILE 44 0GQ CG11 C33 C 0 0 N N N 41.435 -12.782 8.159 -5.320 -2.294 -1.305 CG1 ILE 45 0GQ CG2 C34 C 0 1 N N N 39.071 -12.999 8.972 -5.742 -0.314 -2.770 CG2 ILE 46 0GQ CD12 C35 C 0 0 N N N 42.064 -12.639 9.532 -5.929 -3.197 -0.232 CD1 ILE 47 0GQ N4 N7 N 0 1 N N N 40.511 -13.967 5.322 -8.212 -1.421 0.656 N NSP 48 0GQ CA4 C36 C 0 1 N N N 40.496 -15.289 4.677 -8.900 -2.029 1.798 CA NSP 49 0GQ CP C37 C 0 1 Y N N 41.657 -16.150 5.134 -10.274 -2.480 1.373 CP NSP 50 0GQ CQ1 C38 C 0 1 Y N N 42.905 -16.034 4.508 -11.389 -1.717 1.659 CQ1 NSP 51 0GQ CQ2 C39 C 0 1 Y N N 41.455 -17.176 6.067 -10.451 -3.677 0.676 CQ2 NSP 52 0GQ NR1 N8 N 0 1 Y N N 43.964 -16.868 4.883 -12.582 -2.144 1.271 NR1 NSP 53 0GQ NQ2 N9 N 0 1 N N N 40.131 -17.359 6.678 -9.364 -4.475 0.361 NQ2 NSP 54 0GQ NR2 N10 N 0 1 Y N N 42.512 -18.015 6.438 -11.680 -4.038 0.320 NR2 NSP 55 0GQ CS C40 C 0 1 Y N N 43.771 -17.860 5.850 -12.717 -3.281 0.619 CS NSP 56 0GQ CS1 C41 C 0 1 N N N 44.930 -18.769 6.261 -14.094 -3.726 0.198 CS1 NSP 57 0GQ HNB1 H1 H 0 0 N N N 30.914 -6.876 -10.152 13.525 0.956 3.049 HNB1 MRM 58 0GQ HNB2 H2 H 0 0 N N N 30.890 -5.381 -9.497 14.354 0.297 1.766 HNB2 MRM 59 0GQ HM1 H3 H 0 1 N N N 30.427 -7.134 -7.949 12.585 -1.193 2.513 HM1 MRM 60 0GQ HM21 H4 H 0 0 N N N 33.242 -5.785 -7.540 12.122 0.136 -0.196 HM21 MRM 61 0GQ HM22 H5 H 0 0 N N N 31.712 -4.879 -7.286 13.300 -1.159 0.129 HM22 MRM 62 0GQ HM51 H6 H 0 0 N N N 32.412 -8.626 -8.966 11.102 0.627 3.338 HM51 MRM 63 0GQ HM52 H7 H 0 0 N N N 33.547 -7.423 -8.271 10.850 1.170 1.661 HM52 MRM 64 0GQ HM31 H8 H 0 0 N N N 32.573 -5.692 -5.112 11.130 -2.011 -0.828 HM31 MRM 65 0GQ HM32 H9 H 0 0 N N N 31.050 -6.553 -5.523 11.500 -2.690 0.778 HM32 MRM 66 0GQ HM41 H10 H 0 0 N N N 31.503 -9.055 -6.650 10.095 -1.549 2.829 HM41 MRM 67 0GQ HM42 H11 H 0 0 N N N 33.253 -9.444 -6.788 8.974 -0.260 2.319 HM42 MRM 68 0GQ H H13 H 0 1 N N N 33.522 -5.983 -3.768 7.657 -0.472 1.409 H PHE 69 0GQ HA H15 H 0 1 N N N 35.919 -7.309 -3.013 6.707 -0.689 -1.344 HA PHE 70 0GQ HB2 H16 H 0 1 N N N 33.935 -5.766 -1.286 5.724 -2.545 0.869 HB2 PHE 71 0GQ HB3 H17 H 0 1 N N N 35.614 -6.234 -0.792 4.922 -2.338 -0.706 HB3 PHE 72 0GQ HD1 H18 H 0 1 N N N 37.524 -5.356 -2.255 7.880 -3.649 1.031 HD1 PHE 73 0GQ HD2 H19 H 0 1 N N N 33.575 -3.778 -2.415 5.951 -3.162 -2.742 HD2 PHE 74 0GQ HE1 H20 H 0 1 N N N 38.407 -3.254 -3.179 9.427 -5.281 0.029 HE1 PHE 75 0GQ HE2 H21 H 0 1 N N N 34.447 -1.676 -3.325 7.499 -4.794 -3.744 HE2 PHE 76 0GQ HZ H22 H 0 1 N N N 36.855 -1.432 -3.782 9.240 -5.850 -2.360 HZ PHE 77 0GQ H1 H24 H 0 1 N N N 36.403 -8.947 -1.610 4.041 -0.355 -1.138 H BAL 78 0GQ HB31 H26 H 0 0 N N N 34.391 -11.001 -1.246 3.060 0.995 1.140 HB3 BAL 79 0GQ HB21 H27 H 0 0 N N N 36.106 -11.056 -0.700 3.719 2.204 0.013 HB2 BAL 80 0GQ HA1 H28 H 0 1 N N N 34.130 -9.254 0.706 2.254 1.326 -1.785 HA1 BAL 81 0GQ HA2 H29 H 0 1 N N N 34.154 -11.023 1.065 1.595 0.117 -0.657 HA2 BAL 82 0GQ H2 H31 H 0 1 N N N 34.883 -8.676 2.788 -0.440 1.613 -1.531 H CHS 83 0GQ HA3 H33 H 0 1 N N N 37.718 -9.293 3.520 -1.067 3.413 0.664 HA CHS 84 0GQ HB22 H34 H 0 0 N N N 36.130 -6.769 4.107 0.317 4.832 -0.882 HB2 CHS 85 0GQ HB32 H35 H 0 0 N N N 37.895 -7.076 4.381 -0.864 4.512 -2.174 HB3 CHS 86 0GQ HG H36 H 0 1 N N N 36.511 -6.939 1.671 -2.662 5.465 -0.697 HG CHS 87 0GQ HD12 H37 H 0 0 N N N 39.425 -7.213 2.467 -0.269 7.291 -1.207 HD12 CHS 88 0GQ HD13 H38 H 0 0 N N N 38.397 -8.403 1.574 -1.523 6.866 -2.398 HD13 CHS 89 0GQ HD23 H39 H 0 0 N N N 36.507 -4.753 2.725 -1.536 5.036 1.470 HD23 CHS 90 0GQ HD22 H40 H 0 0 N N N 38.249 -4.928 3.173 -0.277 6.222 1.051 HD22 CHS 91 0GQ HE12 H41 H 0 0 N N N 39.991 -7.127 0.125 -1.992 9.067 -1.358 HE12 CHS 92 0GQ HE13 H42 H 0 0 N N N 38.254 -6.933 -0.332 -3.251 7.881 -0.939 HE13 CHS 93 0GQ HE23 H43 H 0 0 N N N 37.069 -4.702 0.369 -3.260 6.813 1.320 HE23 CHS 94 0GQ HE22 H44 H 0 0 N N N 38.064 -3.475 1.243 -2.006 7.238 2.510 HE22 CHS 95 0GQ HZ2 H45 H 0 1 N N N 40.000 -4.952 1.203 -0.867 8.638 0.810 HZ2 CHS 96 0GQ HZ3 H46 H 0 1 N N N 39.354 -4.774 -0.471 -2.546 9.173 1.057 HZ3 CHS 97 0GQ HH H47 H 0 1 N N N 36.919 -8.834 5.882 -3.229 3.691 -0.518 HH CHS 98 0GQ HO H48 H 0 1 N N N 34.583 -9.035 6.127 -2.011 2.062 -2.589 HO CHS 99 0GQ HM11 H49 H 0 0 N N N 35.738 -11.015 6.169 -2.292 0.788 -0.521 HM1 CHS 100 0GQ HM2 H50 H 0 1 N N N 35.771 -11.179 4.365 -2.793 1.686 0.931 HM2 CHS 101 0GQ H3 H52 H 0 1 N N N 37.715 -11.249 7.346 -4.433 -0.407 0.660 H ILE 102 0GQ HA4 H54 H 0 1 N N N 40.229 -11.562 6.052 -6.864 0.694 -0.566 HA ILE 103 0GQ HB H55 H 0 1 N N N 40.040 -11.171 8.463 -7.258 -1.484 -1.783 HB ILE 104 0GQ HG12 H56 H 0 0 N N N 41.386 -13.853 7.911 -5.184 -2.863 -2.225 HG12 ILE 105 0GQ HG13 H57 H 0 0 N N N 42.064 -12.245 7.433 -4.354 -1.922 -0.962 HG13 ILE 106 0GQ HG21 H58 H 0 0 N N N 39.452 -13.006 10.004 -4.707 -0.022 -2.596 HG21 ILE 107 0GQ HG22 H59 H 0 0 N N N 38.074 -12.534 8.952 -5.800 -0.929 -3.668 HG22 ILE 108 0GQ HG23 H60 H 0 0 N N N 39.002 -14.032 8.600 -6.354 0.579 -2.901 HG23 ILE 109 0GQ HD11 H61 H 0 0 N N N 43.076 -13.070 9.519 -5.860 -2.705 0.739 HD11 ILE 110 0GQ HD14 H62 H 0 0 N N N 42.123 -11.574 9.799 -6.976 -3.388 -0.469 HD12 ILE 111 0GQ HD15 H63 H 0 0 N N N 41.449 -13.170 10.274 -5.386 -4.141 -0.200 HD13 ILE 112 0GQ HN2 H66 H 0 1 N N N 41.292 -13.356 5.195 -8.656 -1.363 -0.204 HN2 NSP 113 0GQ HCA1 H67 H 0 0 N N N 39.556 -15.798 4.936 -8.329 -2.887 2.151 HCA1 NSP 114 0GQ HCA2 H68 H 0 0 N N N 40.566 -15.151 3.588 -8.990 -1.296 2.600 HCA2 NSP 115 0GQ HQ1 H69 H 0 1 N N N 43.050 -15.297 3.732 -11.290 -0.783 2.193 HQ1 NSP 116 0GQ HQ21 H70 H 0 0 N N N 40.165 -18.118 7.328 -8.470 -4.204 0.625 HQ21 NSP 117 0GQ HQ22 H71 H 0 0 N N N 39.867 -16.522 7.157 -9.495 -5.305 -0.123 HQ22 NSP 118 0GQ HS11 H72 H 0 0 N N N 45.831 -18.495 5.692 -14.314 -3.335 -0.795 HS11 NSP 119 0GQ HS12 H73 H 0 0 N N N 45.125 -18.650 7.337 -14.134 -4.815 0.177 HS12 NSP 120 0GQ HS13 H74 H 0 0 N N N 44.667 -19.816 6.049 -14.830 -3.349 0.908 HS13 NSP 121 # 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 0GQ NB CM1 SING N N 1 0GQ NB HNB1 SING N N 2 0GQ NB HNB2 SING N N 3 0GQ CM1 CM2 SING N N 4 0GQ CM1 CM5 SING N N 5 0GQ CM1 HM1 SING N N 6 0GQ CM2 CM3 SING N N 7 0GQ CM2 HM21 SING N N 8 0GQ CM2 HM22 SING N N 9 0GQ CM5 CM4 SING N N 10 0GQ CM5 HM51 SING N N 11 0GQ CM5 HM52 SING N N 12 0GQ CM3 NM SING N N 13 0GQ CM3 HM31 SING N N 14 0GQ CM3 HM32 SING N N 15 0GQ NM CM4 SING N N 16 0GQ NM C SING N N 17 0GQ CM4 HM41 SING N N 18 0GQ CM4 HM42 SING N N 19 0GQ C O DOUB N N 20 0GQ N CA SING N N 21 0GQ N H SING N N 22 0GQ CA C1 SING N N 23 0GQ CA CB SING N N 24 0GQ CA HA SING N N 25 0GQ C1 O1 DOUB N N 26 0GQ CB CG SING N N 27 0GQ CB HB2 SING N N 28 0GQ CB HB3 SING N N 29 0GQ CG CD1 DOUB Y N 30 0GQ CG CD2 SING Y N 31 0GQ CD1 CE1 SING Y N 32 0GQ CD1 HD1 SING N N 33 0GQ CD2 CE2 DOUB Y N 34 0GQ CD2 HD2 SING N N 35 0GQ CE1 CZ DOUB Y N 36 0GQ CE1 HE1 SING N N 37 0GQ CE2 CZ SING Y N 38 0GQ CE2 HE2 SING N N 39 0GQ CZ HZ SING N N 40 0GQ N1 CB1 SING N N 41 0GQ N1 H1 SING N N 42 0GQ CB1 CA1 SING N N 43 0GQ CB1 HB31 SING N N 44 0GQ CB1 HB21 SING N N 45 0GQ CA1 C2 SING N N 46 0GQ CA1 HA1 SING N N 47 0GQ CA1 HA2 SING N N 48 0GQ C2 O2 DOUB N N 49 0GQ N2 CA2 SING N N 50 0GQ N2 H2 SING N N 51 0GQ CA2 CB2 SING N N 52 0GQ CA2 CH SING N N 53 0GQ CA2 HA3 SING N N 54 0GQ CB2 CG1 SING N N 55 0GQ CB2 HB22 SING N N 56 0GQ CB2 HB32 SING N N 57 0GQ CG1 CD11 SING N N 58 0GQ CG1 CD21 SING N N 59 0GQ CG1 HG SING N N 60 0GQ CD11 CE11 SING N N 61 0GQ CD11 HD12 SING N N 62 0GQ CD11 HD13 SING N N 63 0GQ CD21 CE21 SING N N 64 0GQ CD21 HD23 SING N N 65 0GQ CD21 HD22 SING N N 66 0GQ CE11 CZ1 SING N N 67 0GQ CE11 HE12 SING N N 68 0GQ CE11 HE13 SING N N 69 0GQ CE21 CZ1 SING N N 70 0GQ CE21 HE23 SING N N 71 0GQ CE21 HE22 SING N N 72 0GQ CZ1 HZ2 SING N N 73 0GQ CZ1 HZ3 SING N N 74 0GQ CH OH SING N N 75 0GQ CH CM SING N N 76 0GQ CH HH SING N N 77 0GQ OH HO SING N N 78 0GQ CM C3 SING N N 79 0GQ CM HM11 SING N N 80 0GQ CM HM2 SING N N 81 0GQ C3 O3 DOUB N N 82 0GQ N3 CA3 SING N N 83 0GQ N3 H3 SING N N 84 0GQ CA3 C4 SING N N 85 0GQ CA3 CB3 SING N N 86 0GQ CA3 HA4 SING N N 87 0GQ C4 O4 DOUB N N 88 0GQ CB3 CG11 SING N N 89 0GQ CB3 CG2 SING N N 90 0GQ CB3 HB SING N N 91 0GQ CG11 CD12 SING N N 92 0GQ CG11 HG12 SING N N 93 0GQ CG11 HG13 SING N N 94 0GQ CG2 HG21 SING N N 95 0GQ CG2 HG22 SING N N 96 0GQ CG2 HG23 SING N N 97 0GQ CD12 HD11 SING N N 98 0GQ CD12 HD14 SING N N 99 0GQ CD12 HD15 SING N N 100 0GQ N4 CA4 SING N N 101 0GQ N4 HN2 SING N N 102 0GQ CA4 CP SING N N 103 0GQ CA4 HCA1 SING N N 104 0GQ CA4 HCA2 SING N N 105 0GQ CP CQ1 DOUB Y N 106 0GQ CP CQ2 SING Y N 107 0GQ CQ1 NR1 SING Y N 108 0GQ CQ1 HQ1 SING N N 109 0GQ CQ2 NQ2 SING N N 110 0GQ CQ2 NR2 DOUB Y N 111 0GQ NR1 CS DOUB Y N 112 0GQ NQ2 HQ21 SING N N 113 0GQ NQ2 HQ22 SING N N 114 0GQ NR2 CS SING Y N 115 0GQ CS CS1 SING N N 116 0GQ CS1 HS11 SING N N 117 0GQ CS1 HS12 SING N N 118 0GQ CS1 HS13 SING N N 119 0GQ C N SING N N 120 0GQ C1 N1 SING N N 121 0GQ C2 N2 SING N N 122 0GQ C3 N3 SING N N 123 0GQ C4 N4 SING N N 124 # 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 0GQ SMILES ACDLabs 12.01 "O=C(NC(C(=O)NCCC(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(C(=O)NCc2cnc(nc2N)C)C(C)CC)Cc3ccccc3)N4CCC(N)CC4" 0GQ SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)N3CC[C@@H](N)CC3)C(=O)NCc4cnc(C)nc4N" 0GQ SMILES CACTVS 3.370 "CC[CH](C)[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CCNC(=O)[CH](Cc2ccccc2)NC(=O)N3CC[CH](N)CC3)C(=O)NCc4cnc(C)nc4N" 0GQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)[C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)CCNC(=O)[C@H](Cc3ccccc3)NC(=O)N4CCC(CC4)N)O" 0GQ SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C(C(=O)NCc1cnc(nc1N)C)NC(=O)CC(C(CC2CCCCC2)NC(=O)CCNC(=O)C(Cc3ccccc3)NC(=O)N4CCC(CC4)N)O" 0GQ InChI InChI 1.03 ;InChI=1S/C41H64N10O6/c1-4-26(2)37(40(56)46-25-30-24-45-27(3)47-38(30)43)50-36(54)23-34(52)32(21-28-11-7-5-8-12-28)48-35(53)15-18-44-39(55)33(22-29-13-9-6-10-14-29)49-41(57)51-19-16-31(42)17-20-51/h6,9-10,13-14,24,26,28,31-34,37,52H,4-5,7-8,11-12,15-23,25,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,57)(H,50,54)(H2,43,45,47)/t26-,32-,33-,34-,37-/m0/s1 ; 0GQ InChIKey InChI 1.03 HZSPXNCSLJOMIF-NQKKVWJDSA-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 0GQ "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-N-[(4S,8S,9S,16S)-1-(4-amino-2-methylpyrimidin-5-yl)-4-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-8-hydroxy-3,6,11,15-tetraoxo-17-phenyl-2,5,10,14-tetraazaheptadecan-16-yl]piperidine-1-carboxamide (non-preferred name)" 0GQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanyl-N-[(2S)-1-[[3-[[(2S,3S)-5-[[(2S,3S)-1-[(4-azanyl-2-methyl-pyrimidin-5-yl)methylamino]-3-methyl-1-oxo-pentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxo-pentan-2-yl]amino]-3-oxo-propyl]amino]-1-oxo-3-phenyl-propan-2-yl]piperidine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0GQ "Create component" 2009-03-09 RCSB 0GQ "Modify aromatic_flag" 2011-06-04 RCSB 0GQ "Modify descriptor" 2011-06-04 RCSB #