data_0Q4 # _chem_comp.id 0Q4 _chem_comp.name "N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H70 N11 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Inhibitor analogues of CA-p2" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 833.053 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0Q4 _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 1K2C _chem_comp.pdbx_subcomponent_list "ARG VAL DC0 GLU ALA NLE 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 0Q4 N N1 N 0 1 N N N 17.796 38.413 19.072 -9.355 2.548 -2.941 N ARG 1 0Q4 CA C1 C 0 1 N N S 18.668 37.876 17.996 -8.641 2.190 -1.708 CA ARG 2 0Q4 C C2 C 0 1 N N N 18.583 36.350 18.006 -7.363 1.473 -2.058 C ARG 3 0Q4 O O1 O 0 1 N N N 18.517 35.737 19.071 -7.234 0.960 -3.149 O ARG 4 0Q4 CB C3 C 0 1 N N N 20.110 38.318 18.243 -9.523 1.275 -0.856 CB ARG 5 0Q4 CG C4 C 0 1 N N N 21.048 37.985 17.102 -10.763 2.044 -0.396 CG ARG 6 0Q4 CD C5 C 0 1 N N N 22.452 38.382 17.448 -11.644 1.128 0.456 CD ARG 7 0Q4 NE N2 N 0 1 N N N 22.872 37.725 18.680 -12.832 1.864 0.895 NE ARG 8 0Q4 CZ C6 C 0 1 N N N 23.740 38.240 19.539 -13.771 1.246 1.675 CZ ARG 9 0Q4 NH1 N3 N 0 1 N N N 24.289 39.431 19.302 -13.605 -0.026 2.034 NH1 ARG 10 0Q4 NH2 N4 N 1 1 N N N 24.065 37.547 20.621 -14.850 1.915 2.074 NH2 ARG 11 0Q4 N1 N5 N 0 1 N N N 18.529 35.743 16.832 -6.362 1.403 -1.158 N VAL 12 0Q4 CA1 C7 C 0 1 N N S 18.455 34.293 16.771 -5.119 0.706 -1.498 CA VAL 13 0Q4 C1 C8 C 0 1 N N N 19.626 33.736 15.958 -4.447 0.231 -0.235 C VAL 14 0Q4 O1 O3 O 0 1 N N N 19.830 34.095 14.795 -4.693 0.772 0.822 O VAL 15 0Q4 CB1 C9 C 0 1 N N N 17.057 33.766 16.226 -4.185 1.663 -2.243 CB VAL 16 0Q4 CG1 C10 C 0 1 N N N 15.879 34.478 16.921 -3.776 2.805 -1.311 CG1 VAL 17 0Q4 CG2 C11 C 0 1 N N N 16.954 33.919 14.749 -2.937 0.905 -2.699 CG2 VAL 18 0Q4 N2 N6 N 0 1 N N N 20.395 32.846 16.571 -3.574 -0.794 -0.281 N DC0 19 0Q4 CA2 C12 C 0 1 N N S 21.542 32.294 15.873 -3.008 -1.331 0.959 CA DC0 20 0Q4 C2 C13 C 0 1 N N N 21.395 30.903 15.249 -1.653 -1.977 0.664 C DC0 21 0Q4 CB2 C14 C 0 1 N N N 22.810 32.476 16.719 -3.957 -2.380 1.541 CB DC0 22 0Q4 CG3 C15 C 0 1 N N N 23.084 33.989 16.819 -3.444 -2.829 2.911 CG DC0 23 0Q4 CD1 C16 C 0 1 N N N 23.855 34.341 18.047 -3.513 -1.656 3.891 CD1 DC0 24 0Q4 CD2 C17 C 0 1 N N N 23.756 34.521 15.578 -4.310 -3.979 3.428 CD2 DC0 25 0Q4 N3 N7 N 0 1 N N N 20.302 30.721 14.520 -0.781 -1.002 -0.005 N DC0 26 0Q4 CA3 C18 C 0 1 N N S 20.092 29.477 13.799 0.570 -1.547 -0.193 CA DC0 27 0Q4 C3 C19 C 0 1 N N N 21.181 29.506 12.715 1.590 -0.485 0.127 C DC0 28 0Q4 O2 O6 O 0 1 N N N 21.416 30.545 12.085 1.227 0.618 0.478 O DC0 29 0Q4 CB3 C20 C 0 1 N N N 18.711 29.451 13.121 0.741 -1.996 -1.646 CB DC0 30 0Q4 CG4 C21 C 0 1 Y N N 18.562 28.357 12.093 -0.207 -3.131 -1.936 CG DC0 31 0Q4 CD11 C22 C 0 0 Y N N 18.862 27.035 12.414 -1.441 -2.874 -2.505 CD1 DC0 32 0Q4 CD21 C23 C 0 0 Y N N 18.185 28.653 10.795 0.158 -4.431 -1.637 CD2 DC0 33 0Q4 CE1 C24 C 0 1 Y N N 18.796 26.018 11.460 -2.310 -3.915 -2.770 CE1 DC0 34 0Q4 CE2 C25 C 0 1 Y N N 18.112 27.642 9.828 -0.711 -5.472 -1.903 CE2 DC0 35 0Q4 CZ1 C26 C 0 1 Y N N 18.424 26.317 10.170 -1.947 -5.214 -2.467 CZ DC0 36 0Q4 N4 N8 N 0 1 N N N 21.845 28.374 12.521 2.905 -0.760 0.023 N GLU 37 0Q4 CA4 C27 C 0 1 N N S 22.895 28.256 11.511 3.896 0.273 0.335 CA GLU 38 0Q4 C4 C28 C 0 1 N N N 22.962 26.824 10.961 5.177 -0.021 -0.403 C GLU 39 0Q4 O3 O8 O 0 1 N N N 22.937 25.842 11.714 5.254 -0.997 -1.119 O GLU 40 0Q4 CB4 C29 C 0 1 N N N 24.243 28.696 12.110 4.167 0.283 1.841 CB GLU 41 0Q4 CG5 C30 C 0 1 N N N 25.472 28.562 11.186 2.897 0.703 2.584 CG GLU 42 0Q4 CD3 C31 C 0 1 N N N 25.991 27.139 11.061 3.163 0.713 4.067 CD GLU 43 0Q4 OE1 O9 O 0 1 N N N 25.834 26.367 12.024 4.256 0.414 4.487 OE1 GLU 44 0Q4 OE2 O10 O 0 1 N N N 26.526 26.788 9.986 2.186 1.053 4.922 OE2 GLU 45 0Q4 N5 N9 N 0 1 N N N 23.045 26.732 9.641 6.236 0.801 -0.268 N ALA 46 0Q4 CA5 C32 C 0 1 N N S 23.140 25.478 8.914 7.481 0.516 -0.986 CA ALA 47 0Q4 C5 C33 C 0 1 N N N 24.046 25.755 7.707 8.639 1.143 -0.253 C ALA 48 0Q4 O4 O12 O 0 1 N N N 24.180 26.904 7.276 8.443 1.768 0.768 O ALA 49 0Q4 CB5 C34 C 0 1 N N N 21.779 25.051 8.454 7.399 1.094 -2.400 CB ALA 50 0Q4 N6 N10 N 0 1 N N N 24.650 24.707 7.157 9.891 1.011 -0.733 N NLE 51 0Q4 CA6 C35 C 0 1 N N S 25.571 24.838 6.014 11.017 1.621 -0.020 CA NLE 52 0Q4 C6 C36 C 0 1 N N N 24.846 25.082 4.680 11.161 3.059 -0.447 C NLE 53 0Q4 O5 O14 O 0 1 N N N 24.501 24.082 4.003 10.398 3.528 -1.265 O NLE 54 0Q4 CB6 C37 C 0 1 N N N 26.449 23.585 5.919 12.302 0.860 -0.351 CB NLE 55 0Q4 CG6 C38 C 0 1 N N N 26.460 22.781 7.221 12.205 -0.567 0.193 CG NLE 56 0Q4 CD4 C39 C 0 1 N N N 27.278 21.509 7.155 13.490 -1.328 -0.137 CD NLE 57 0Q4 CE C40 C 0 1 N N N 27.178 20.752 8.469 13.393 -2.754 0.407 CE NLE 58 0Q4 N7 N11 N 0 1 N N N 25.568 25.617 3.686 12.137 3.824 0.082 N NH2 59 0Q4 H H1 H 0 1 N N N 17.845 39.412 19.074 -8.821 3.204 -3.491 H ARG 60 0Q4 H2 H2 H 0 1 N Y N 16.852 38.126 18.910 -9.582 1.725 -3.479 H2 ARG 61 0Q4 HA H3 H 0 1 N N N 18.338 38.257 17.018 -8.408 3.095 -1.147 HA ARG 62 0Q4 HB2 H4 H 0 1 N N N 20.115 39.409 18.383 -9.828 0.412 -1.447 HB2 ARG 63 0Q4 HB3 H5 H 0 1 N N N 20.475 37.807 19.146 -8.961 0.938 0.015 HB3 ARG 64 0Q4 HG2 H6 H 0 1 N N N 21.015 36.902 16.912 -10.457 2.907 0.195 HG2 ARG 65 0Q4 HG3 H7 H 0 1 N N N 20.730 38.531 16.202 -11.325 2.381 -1.268 HG3 ARG 66 0Q4 HD2 H8 H 0 1 N N N 23.125 38.083 16.631 -11.950 0.265 -0.136 HD2 ARG 67 0Q4 HD3 H9 H 0 1 N N N 22.497 39.472 17.586 -11.083 0.791 1.327 HD3 ARG 68 0Q4 HE H10 H 0 1 N N N 22.480 36.829 18.890 -12.953 2.790 0.634 HE ARG 69 0Q4 HH11 H11 H 0 0 N N N 24.954 39.812 19.944 -12.818 -0.514 1.742 HH11 ARG 70 0Q4 HH12 H12 H 0 0 N N N 24.036 39.944 18.482 -14.270 -0.465 2.586 HH12 ARG 71 0Q4 HH21 H13 H 0 0 N N N 24.729 37.917 21.271 -14.971 2.841 1.813 HH21 ARG 72 0Q4 HH22 H14 H 0 0 N N N 23.646 36.654 20.788 -15.516 1.476 2.627 HH22 ARG 73 0Q4 H1 H16 H 0 1 N N N 18.539 36.280 15.989 -6.464 1.814 -0.285 H VAL 74 0Q4 HA1 H18 H 0 1 N N N 18.533 33.918 17.802 -5.344 -0.150 -2.134 HA VAL 75 0Q4 HB H19 H 0 1 N N N 17.002 32.693 16.464 -4.701 2.070 -3.113 HB VAL 76 0Q4 HG11 H20 H 0 0 N N N 14.929 34.091 16.522 -3.260 2.398 -0.442 HG11 VAL 77 0Q4 HG12 H21 H 0 0 N N N 15.925 34.291 18.004 -3.111 3.486 -1.842 HG12 VAL 78 0Q4 HG13 H22 H 0 0 N N N 15.942 35.560 16.733 -4.666 3.345 -0.986 HG13 VAL 79 0Q4 HG21 H23 H 0 0 N N N 15.977 33.545 14.408 -3.234 0.031 -3.280 HG21 VAL 80 0Q4 HG22 H24 H 0 0 N N N 17.053 34.982 14.483 -2.320 1.558 -3.316 HG22 VAL 81 0Q4 HG23 H25 H 0 0 N N N 17.756 33.343 14.264 -2.367 0.585 -1.827 HG23 VAL 82 0Q4 HN2 H28 H 0 1 N N N 20.187 32.558 17.506 -3.320 -1.177 -1.135 HN2 DC0 83 0Q4 HA2 H29 H 0 1 N N N 21.630 32.895 14.956 -2.876 -0.522 1.678 HA DC0 84 0Q4 HC1 H30 H 0 1 N N N 22.263 30.740 14.593 -1.192 -2.297 1.598 HC1 DC0 85 0Q4 HC2 H31 H 0 1 N N N 21.372 30.171 16.070 -1.797 -2.841 0.015 HC2 DC0 86 0Q4 HB1 H32 H 0 1 N N N 22.661 32.050 17.722 -4.953 -1.948 1.650 HB1 DC0 87 0Q4 HB21 H33 H 0 0 N N N 23.661 31.967 16.242 -4.005 -3.238 0.871 HB2 DC0 88 0Q4 HG H34 H 0 1 N N N 22.103 34.481 16.900 -2.411 -3.164 2.819 HG DC0 89 0Q4 HD11 H35 H 0 0 N N N 24.026 35.427 18.075 -4.553 -1.361 4.031 HD11 DC0 90 0Q4 HD12 H36 H 0 0 N N N 23.285 34.037 18.937 -3.090 -1.958 4.849 HD12 DC0 91 0Q4 HD13 H37 H 0 0 N N N 24.823 33.818 18.035 -2.947 -0.815 3.492 HD13 DC0 92 0Q4 HD21 H38 H 0 0 N N N 23.933 35.601 15.691 -4.260 -4.814 2.730 HD21 DC0 93 0Q4 HD22 H39 H 0 0 N N N 24.717 34.005 15.432 -3.944 -4.299 4.404 HD22 DC0 94 0Q4 HD23 H40 H 0 0 N N N 23.109 34.345 14.706 -5.343 -3.643 3.520 HD23 DC0 95 0Q4 H3 H42 H 0 1 N N N 20.312 31.441 13.827 -0.752 -0.133 0.506 H DC0 96 0Q4 HA3 H44 H 0 1 N N N 20.137 28.601 14.463 0.714 -2.400 0.470 HA DC0 97 0Q4 HB22 H45 H 0 0 N N N 17.951 29.294 13.900 0.523 -1.162 -2.312 HB2 DC0 98 0Q4 HB31 H46 H 0 0 N N N 18.560 30.417 12.617 1.766 -2.330 -1.805 HB3 DC0 99 0Q4 HD1 H47 H 0 1 N N N 19.153 26.791 13.425 -1.725 -1.859 -2.741 HD1 DC0 100 0Q4 HD24 H48 H 0 0 N N N 17.945 29.671 10.525 1.124 -4.633 -1.197 HD2 DC0 101 0Q4 HE1 H49 H 0 1 N N N 19.036 25.001 11.734 -3.274 -3.714 -3.214 HE1 DC0 102 0Q4 HE2 H50 H 0 1 N N N 17.815 27.883 8.818 -0.426 -6.487 -1.670 HE2 DC0 103 0Q4 HZ H51 H 0 1 N N N 18.372 25.537 9.425 -2.626 -6.027 -2.674 HZ DC0 104 0Q4 H4 H53 H 0 1 N N N 21.620 27.578 13.083 3.195 -1.642 -0.257 H GLU 105 0Q4 HA4 H55 H 0 1 N N N 22.660 28.919 10.665 3.515 1.247 0.028 HA GLU 106 0Q4 HB23 H56 H 0 0 N N N 24.150 29.758 12.380 4.463 -0.715 2.163 HB2 GLU 107 0Q4 HB32 H57 H 0 0 N N N 24.428 28.069 12.995 4.967 0.989 2.061 HB3 GLU 108 0Q4 HG24 H58 H 0 0 N N N 25.184 28.910 10.183 2.601 1.701 2.261 HG2 GLU 109 0Q4 HG31 H59 H 0 0 N N N 26.279 29.185 11.599 2.096 -0.003 2.363 HG3 GLU 110 0Q4 HE21 H60 H 0 0 N N N 26.776 25.873 10.040 2.404 1.045 5.864 HE2 GLU 111 0Q4 H5 H62 H 0 1 N N N 23.042 27.580 9.112 6.175 1.582 0.304 H ALA 112 0Q4 HA5 H64 H 0 1 N N N 23.546 24.673 9.543 7.629 -0.563 -1.043 HA ALA 113 0Q4 HB11 H65 H 0 0 N N N 21.858 24.101 7.905 7.251 2.172 -2.343 HB1 ALA 114 0Q4 HB24 H66 H 0 0 N N N 21.123 24.916 9.327 8.325 0.881 -2.934 HB2 ALA 115 0Q4 HB33 H67 H 0 0 N N N 21.357 25.822 7.793 6.562 0.640 -2.930 HB3 ALA 116 0Q4 H6 H69 H 0 1 N N N 24.473 23.797 7.532 10.048 0.511 -1.549 H NLE 117 0Q4 HA6 H71 H 0 1 N N N 26.193 25.726 6.197 10.834 1.577 1.053 HA NLE 118 0Q4 HB25 H73 H 0 0 N N N 26.057 22.944 5.116 12.438 0.828 -1.432 HB2 NLE 119 0Q4 HB34 H74 H 0 0 N N N 27.479 23.897 5.692 13.152 1.366 0.108 HB3 NLE 120 0Q4 HG25 H75 H 0 0 N N N 26.887 23.418 8.009 12.069 -0.535 1.274 HG2 NLE 121 0Q4 HG32 H76 H 0 0 N N N 25.422 22.505 7.458 11.355 -1.073 -0.265 HG3 NLE 122 0Q4 HD25 H77 H 0 0 N N N 26.896 20.875 6.341 13.626 -1.359 -1.218 HD2 NLE 123 0Q4 HD31 H78 H 0 0 N N N 28.331 21.765 6.963 14.340 -0.821 0.321 HD3 NLE 124 0Q4 HE11 H79 H 0 0 N N N 27.776 19.831 8.408 13.257 -2.723 1.488 HE1 NLE 125 0Q4 HE22 H80 H 0 0 N N N 27.559 21.383 9.285 12.543 -3.260 -0.051 HE2 NLE 126 0Q4 HE3 H81 H 0 1 N N N 26.127 20.494 8.664 14.309 -3.296 0.171 HE3 NLE 127 0Q4 HN1 H82 H 0 1 N N N 25.630 25.148 2.805 12.746 3.449 0.736 HN1 NH2 128 0Q4 HN21 H83 H 0 0 N N N 26.045 26.485 3.825 12.229 4.750 -0.193 HN2 NH2 129 # # 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 0Q4 N CA SING N N 1 0Q4 N H SING N N 2 0Q4 N H2 SING N N 3 0Q4 CA C SING N N 4 0Q4 CA CB SING N N 5 0Q4 CA HA SING N N 6 0Q4 C O DOUB N N 7 0Q4 CB CG SING N N 8 0Q4 CB HB2 SING N N 9 0Q4 CB HB3 SING N N 10 0Q4 CG CD SING N N 11 0Q4 CG HG2 SING N N 12 0Q4 CG HG3 SING N N 13 0Q4 CD NE SING N N 14 0Q4 CD HD2 SING N N 15 0Q4 CD HD3 SING N N 16 0Q4 NE CZ SING N N 17 0Q4 NE HE SING N N 18 0Q4 CZ NH1 SING N N 19 0Q4 CZ NH2 DOUB N N 20 0Q4 NH1 HH11 SING N N 21 0Q4 NH1 HH12 SING N N 22 0Q4 NH2 HH21 SING N N 23 0Q4 NH2 HH22 SING N N 24 0Q4 N1 CA1 SING N N 25 0Q4 N1 H1 SING N N 26 0Q4 CA1 C1 SING N N 27 0Q4 CA1 CB1 SING N N 28 0Q4 CA1 HA1 SING N N 29 0Q4 C1 O1 DOUB N N 30 0Q4 CB1 CG1 SING N N 31 0Q4 CB1 CG2 SING N N 32 0Q4 CB1 HB SING N N 33 0Q4 CG1 HG11 SING N N 34 0Q4 CG1 HG12 SING N N 35 0Q4 CG1 HG13 SING N N 36 0Q4 CG2 HG21 SING N N 37 0Q4 CG2 HG22 SING N N 38 0Q4 CG2 HG23 SING N N 39 0Q4 N2 CA2 SING N N 40 0Q4 N2 HN2 SING N N 41 0Q4 CA2 C2 SING N N 42 0Q4 CA2 CB2 SING N N 43 0Q4 CA2 HA2 SING N N 44 0Q4 C2 HC1 SING N N 45 0Q4 C2 HC2 SING N N 46 0Q4 CB2 CG3 SING N N 47 0Q4 CB2 HB1 SING N N 48 0Q4 CB2 HB21 SING N N 49 0Q4 CG3 CD1 SING N N 50 0Q4 CG3 CD2 SING N N 51 0Q4 CG3 HG SING N N 52 0Q4 CD1 HD11 SING N N 53 0Q4 CD1 HD12 SING N N 54 0Q4 CD1 HD13 SING N N 55 0Q4 CD2 HD21 SING N N 56 0Q4 CD2 HD22 SING N N 57 0Q4 CD2 HD23 SING N N 58 0Q4 N3 CA3 SING N N 59 0Q4 N3 H3 SING N N 60 0Q4 CA3 C3 SING N N 61 0Q4 CA3 CB3 SING N N 62 0Q4 CA3 HA3 SING N N 63 0Q4 C3 O2 DOUB N N 64 0Q4 CB3 CG4 SING N N 65 0Q4 CB3 HB22 SING N N 66 0Q4 CB3 HB31 SING N N 67 0Q4 CG4 CD11 DOUB Y N 68 0Q4 CG4 CD21 SING Y N 69 0Q4 CD11 CE1 SING Y N 70 0Q4 CD11 HD1 SING N N 71 0Q4 CD21 CE2 DOUB Y N 72 0Q4 CD21 HD24 SING N N 73 0Q4 CE1 CZ1 DOUB Y N 74 0Q4 CE1 HE1 SING N N 75 0Q4 CE2 CZ1 SING Y N 76 0Q4 CE2 HE2 SING N N 77 0Q4 CZ1 HZ SING N N 78 0Q4 N4 CA4 SING N N 79 0Q4 N4 H4 SING N N 80 0Q4 CA4 C4 SING N N 81 0Q4 CA4 CB4 SING N N 82 0Q4 CA4 HA4 SING N N 83 0Q4 C4 O3 DOUB N N 84 0Q4 CB4 CG5 SING N N 85 0Q4 CB4 HB23 SING N N 86 0Q4 CB4 HB32 SING N N 87 0Q4 CG5 CD3 SING N N 88 0Q4 CG5 HG24 SING N N 89 0Q4 CG5 HG31 SING N N 90 0Q4 CD3 OE1 DOUB N N 91 0Q4 CD3 OE2 SING N N 92 0Q4 OE2 HE21 SING N N 93 0Q4 N5 CA5 SING N N 94 0Q4 N5 H5 SING N N 95 0Q4 CA5 C5 SING N N 96 0Q4 CA5 CB5 SING N N 97 0Q4 CA5 HA5 SING N N 98 0Q4 C5 O4 DOUB N N 99 0Q4 CB5 HB11 SING N N 100 0Q4 CB5 HB24 SING N N 101 0Q4 CB5 HB33 SING N N 102 0Q4 N6 CA6 SING N N 103 0Q4 N6 H6 SING N N 104 0Q4 CA6 C6 SING N N 105 0Q4 CA6 CB6 SING N N 106 0Q4 CA6 HA6 SING N N 107 0Q4 C6 O5 DOUB N N 108 0Q4 CB6 CG6 SING N N 109 0Q4 CB6 HB25 SING N N 110 0Q4 CB6 HB34 SING N N 111 0Q4 CG6 CD4 SING N N 112 0Q4 CG6 HG25 SING N N 113 0Q4 CG6 HG32 SING N N 114 0Q4 CD4 CE SING N N 115 0Q4 CD4 HD25 SING N N 116 0Q4 CD4 HD31 SING N N 117 0Q4 CE HE11 SING N N 118 0Q4 CE HE22 SING N N 119 0Q4 CE HE3 SING N N 120 0Q4 N7 HN1 SING N N 121 0Q4 N7 HN21 SING N N 122 0Q4 C N1 SING N N 123 0Q4 C1 N2 SING N N 124 0Q4 C2 N3 SING N N 125 0Q4 C3 N4 SING N N 126 0Q4 C4 N5 SING N N 127 0Q4 C5 N6 SING N N 128 0Q4 C6 N7 SING N N 129 # # 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 0Q4 SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])\N)C(C)C)CC(C)C)Cc1ccccc1)CCC(=O)O)C)CCCC" 0Q4 SMILES_CANONICAL CACTVS 3.370 "CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O" 0Q4 SMILES CACTVS 3.370 "CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O" 0Q4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N" 0Q4 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)N" 0Q4 InChI InChI 1.03 "InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/p+1/t25-,27-,28-,29-,30-,31-,33-/m0/s1" 0Q4 InChIKey InChI 1.03 SGWAZUZKMXHYMB-UQGDEETHSA-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 0Q4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide" 0Q4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[azanyl-[[(4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxo-hexan-2-yl]amino]-1-oxo-propan-2-yl]amino]-5-hydroxy-1,5-dioxo-pentan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]methylidene]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 0Q4 "Create component" 2008-09-14 RCSB 0Q4 "Other modification" 2010-10-09 RCSB 0Q4 "Modify aromatic_flag" 2011-06-04 RCSB 0Q4 "Modify descriptor" 2011-06-04 RCSB 0Q4 "Other modification" 2020-08-12 RCSB 0Q4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0Q4 _pdbx_chem_comp_synonyms.name "Inhibitor analogues of CA-p2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##