data_ITL # _chem_comp.id ITL _chem_comp.name "(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H66 N4 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-09 _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 822.982 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ITL _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 2K62 _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 ITL C8 C8 C 0 1 N N R 8.953 1.048 2.387 -5.616 -0.370 -1.234 C8 ITL 1 ITL C5 C5 C 0 1 N N R 10.522 3.100 3.773 -2.670 -0.240 -1.223 C5 ITL 2 ITL C6 C6 C 0 1 N N N 10.152 1.787 4.465 -3.477 -0.697 -2.483 C6 ITL 3 ITL O6 O6 O 0 1 N N N 14.509 7.481 9.682 6.781 -5.647 0.620 O6 ITL 4 ITL N1 N1 N 0 1 N N N 13.202 9.670 8.940 6.074 -3.285 -0.275 N1 ITL 5 ITL C2 C2 C 0 1 N N N 9.929 5.261 1.894 -2.440 -0.122 1.696 C2 ITL 6 ITL N3 N3 N 0 1 N N N 16.298 6.419 8.304 6.749 3.121 -0.807 N3 ITL 7 ITL C4 C4 C 0 1 N N N 9.449 4.149 4.075 -2.357 -1.458 -0.350 C4 ITL 8 ITL O1 O1 O 0 1 N N N 3.312 -3.785 -2.279 -15.097 1.117 -0.301 O1 ITL 9 ITL C24 C24 C 0 1 N N N 3.685 -3.046 -3.214 -14.002 0.353 -0.161 C24 ITL 10 ITL O2 O2 O 0 1 N N N 3.075 -2.848 -4.286 -14.112 -0.845 -0.046 O2 ITL 11 ITL C23 C23 C 0 1 N N N 5.014 -2.314 -3.026 -12.636 0.989 -0.146 C23 ITL 12 ITL C22 C22 C 0 1 N N N 5.080 -1.663 -1.642 -11.571 -0.095 0.025 C22 ITL 13 ITL C20 C20 C 0 1 N N R 6.433 -0.985 -1.423 -10.184 0.550 0.040 C20 ITL 14 ITL C21 C21 C 0 1 N N N 6.698 0.043 -2.528 -10.051 1.446 1.273 C21 ITL 15 ITL C17 C17 C 0 1 N N R 6.484 -0.317 -0.047 -9.113 -0.542 0.086 C17 ITL 16 ITL C16 C16 C 0 1 N N N 6.231 -1.273 1.125 -9.248 -1.477 -1.142 C16 ITL 17 ITL C15 C15 C 0 1 N N N 7.263 -0.887 2.193 -7.882 -1.431 -1.880 C15 ITL 18 ITL C14 C14 C 0 1 N N S 7.648 0.532 1.781 -6.908 -1.017 -0.772 C14 ITL 19 ITL C13 C13 C 0 1 N N R 7.843 0.299 0.287 -7.723 0.075 -0.029 C13 ITL 20 ITL C18 C18 C 0 1 N N N 8.966 -0.701 0.003 -7.789 1.342 -0.884 C18 ITL 21 ITL C12 C12 C 0 1 N N N 8.138 1.630 -0.407 -7.004 0.373 1.272 C12 ITL 22 ITL C11 C11 C 0 1 N N N 9.437 2.189 0.181 -5.635 0.974 0.911 C11 ITL 23 ITL C9 C9 C 0 1 N N S 9.346 2.359 1.700 -4.820 0.050 0.011 C9 ITL 24 ITL C7 C7 C 0 1 N N N 8.843 1.234 3.901 -4.786 -1.362 -2.049 C7 ITL 25 ITL C10 C10 C 0 1 N N S 10.665 2.887 2.265 -3.512 0.732 -0.392 C10 ITL 26 ITL C19 C19 C 0 1 N N N 11.784 1.880 1.994 -3.820 1.979 -1.222 C19 ITL 27 ITL C1 C1 C 0 1 N N N 11.005 4.217 1.590 -2.736 1.128 0.866 C1 ITL 28 ITL C3 C3 C 0 1 N N S 9.821 5.475 3.405 -1.602 -1.098 0.867 C3 ITL 29 ITL N4 N4 N 0 1 N N N 11.128 5.916 3.912 -0.336 -0.461 0.497 N4 ITL 30 ITL C41 C41 C 0 1 N N N 11.694 7.061 3.538 0.708 -0.491 1.349 C41 ITL 31 ITL O O O 0 1 N N N 11.175 7.863 2.760 0.599 -1.044 2.423 O ITL 32 ITL C40 C40 C 0 1 N N N 13.057 7.334 4.174 2.010 0.164 0.968 C40 ITL 33 ITL C39 C39 C 0 1 N N N 13.029 8.626 4.996 3.021 -0.012 2.103 C39 ITL 34 ITL C35 C35 C 0 1 N N S 14.285 8.761 5.862 4.302 0.755 1.768 C35 ITL 35 ITL C36 C36 C 0 1 N N N 14.403 10.178 6.423 5.258 0.668 2.931 C36 ITL 36 ITL O9 O9 O 0 1 N N N 13.894 11.104 5.757 6.316 0.099 2.802 O9 ITL 37 ITL O8 O8 O 0 1 N N N 15.003 10.298 7.514 4.933 1.222 4.109 O8 ITL 38 ITL N2 N2 N 0 1 N N N 14.269 7.801 6.977 4.927 0.167 0.576 N2 ITL 39 ITL C29 C29 C 0 1 N N N 14.696 6.482 6.488 6.082 0.964 0.140 C29 ITL 40 ITL C30 C30 C 0 1 N N N 15.199 5.668 7.681 5.593 2.286 -0.457 C30 ITL 41 ITL C37 C37 C 0 1 N N N 17.426 6.514 7.367 7.442 2.592 -1.990 C37 ITL 42 ITL C38 C38 C 0 1 N N N 17.213 7.750 6.491 8.852 3.124 -2.026 C38 ITL 43 ITL O11 O11 O 0 1 N N N 17.546 7.673 5.289 9.240 3.867 -1.155 O11 ITL 44 ITL O10 O10 O 0 1 N N N 16.708 8.745 7.053 9.677 2.772 -3.024 O10 ITL 45 ITL C31 C31 C 0 1 N N N 16.749 5.789 9.552 6.345 4.518 -1.015 C31 ITL 46 ITL C32 C32 C 0 1 N N N 17.676 6.794 10.237 5.863 5.101 0.288 C32 ITL 47 ITL O13 O13 O 0 1 N N N 18.479 6.358 11.089 5.441 6.374 0.339 O13 ITL 48 ITL O4 O4 O 0 1 N N N 17.558 7.986 9.878 5.857 4.423 1.288 O4 ITL 49 ITL C28 C28 C 0 1 N N N 12.909 7.677 7.523 5.313 -1.230 0.817 C28 ITL 50 ITL C27 C27 C 0 1 N N N 12.357 9.053 7.906 5.577 -1.924 -0.520 C27 ITL 51 ITL C33 C33 C 0 1 N N N 12.865 9.084 10.245 5.000 -4.157 0.218 C33 ITL 52 ITL C34 C34 C 0 1 N N N 13.445 7.672 10.312 5.589 -5.463 0.688 C34 ITL 53 ITL O7 O7 O 0 1 N N N 12.826 6.828 10.994 4.789 -6.420 1.183 O7 ITL 54 ITL C26 C26 C 0 1 N N N 12.929 11.114 8.990 6.694 -3.845 -1.484 C26 ITL 55 ITL C25 C25 C 0 1 N N N 14.121 11.803 9.653 8.029 -3.186 -1.715 C25 ITL 56 ITL O12 O12 O 0 1 N N N 13.962 12.976 10.054 8.726 -3.453 -2.831 O12 ITL 57 ITL O3 O3 O 0 1 N N N 15.174 11.136 9.737 8.474 -2.417 -0.895 O3 ITL 58 ITL HN4 HN4 H 0 1 N N N 11.612 5.332 4.564 -0.249 -0.019 -0.362 HN4 ITL 59 ITL H8 H8 H 0 1 N N N 9.738 0.297 2.217 -5.841 0.508 -1.841 H8 ITL 60 ITL H5 H5 H 0 1 N N N 11.490 3.456 4.156 -1.739 0.230 -1.538 H5 ITL 61 ITL H6 H6 H 0 1 N N N 10.955 1.053 4.298 -3.702 0.169 -3.104 H6 ITL 62 ITL H6A H6A H 0 1 N N N 10.024 1.975 5.541 -2.884 -1.410 -3.055 H6A ITL 63 ITL H2 H2 H 0 1 N N N 10.198 6.212 1.410 -1.892 0.153 2.597 H2 ITL 64 ITL H2A H2A H 0 1 N N N 8.962 4.906 1.509 -3.381 -0.597 1.973 H2A ITL 65 ITL H4 H4 H 0 1 N N N 8.480 3.803 3.687 -3.289 -1.928 -0.036 H4 ITL 66 ITL H4A H4A H 0 1 N N N 9.380 4.297 5.163 -1.764 -2.172 -0.921 H4A ITL 67 ITL HO1 HO1 H 0 1 N N N 2.480 -4.185 -2.503 -15.951 0.664 -0.305 HO1 ITL 68 ITL H23 H23 H 0 1 N N N 5.839 -3.035 -3.124 -12.471 1.516 -1.086 H23 ITL 69 ITL H23A H23A H 0 0 N N N 5.098 -1.529 -3.792 -12.573 1.695 0.683 H23A ITL 70 ITL H22 H22 H 0 1 N N N 4.284 -0.908 -1.563 -11.736 -0.623 0.965 H22 ITL 71 ITL H22A H22A H 0 0 N N N 4.949 -2.444 -0.878 -11.634 -0.801 -0.803 H22A ITL 72 ITL H20 H20 H 0 1 N N N 7.219 -1.754 -1.463 -10.052 1.150 -0.860 H20 ITL 73 ITL H21 H21 H 0 1 N N N 6.762 1.049 -2.087 -10.854 2.183 1.275 H21 ITL 74 ITL H21A H21A H 0 0 N N N 7.646 -0.197 -3.032 -10.117 0.836 2.174 H21A ITL 75 ITL H21B H21B H 0 0 N N N 5.877 0.015 -3.259 -9.089 1.957 1.250 H21B ITL 76 ITL H17 H17 H 0 1 N N N 5.690 0.438 -0.143 -9.197 -1.114 1.010 H17 ITL 77 ITL H16 H16 H 0 1 N N N 5.207 -1.159 1.510 -9.463 -2.495 -0.815 H16 ITL 78 ITL H16A H16A H 0 0 N N N 6.332 -2.326 0.822 -10.041 -1.120 -1.799 H16A ITL 79 ITL H15 H15 H 0 1 N N N 6.836 -0.918 3.206 -7.623 -2.414 -2.274 H15 ITL 80 ITL H15A H15A H 0 0 N N N 8.120 -1.575 2.240 -7.900 -0.690 -2.678 H15A ITL 81 ITL H14 H14 H 0 1 N N N 6.911 1.284 2.098 -6.695 -1.863 -0.118 H14 ITL 82 ITL H18 H18 H 0 1 N N N 8.981 -0.941 -1.070 -8.379 2.099 -0.367 H18 ITL 83 ITL H18A H18A H 0 0 N N N 9.931 -0.261 0.294 -6.780 1.720 -1.051 H18A ITL 84 ITL H18B H18B H 0 0 N N N 8.793 -1.620 0.582 -8.254 1.111 -1.842 H18B ITL 85 ITL H12 H12 H 0 1 N N N 8.252 1.473 -1.490 -7.580 1.088 1.859 H12 ITL 86 ITL H12A H12A H 0 0 N N N 7.310 2.337 -0.247 -6.867 -0.548 1.839 H12A ITL 87 ITL H11 H11 H 0 1 N N N 10.257 1.492 -0.048 -5.787 1.916 0.385 H11 ITL 88 ITL H11A H11A H 0 0 N N N 9.618 3.178 -0.265 -5.077 1.165 1.828 H11A ITL 89 ITL H9 H9 H 0 1 N N N 8.557 3.097 1.906 -4.575 -0.856 0.565 H9 ITL 90 ITL H7 H7 H 0 1 N N N 8.028 1.940 4.120 -4.564 -2.237 -1.439 H7 ITL 91 ITL H7A H7A H 0 1 N N N 8.636 0.259 4.367 -5.347 -1.667 -2.932 H7A ITL 92 ITL H19 H19 H 0 1 N N N 11.809 1.638 0.921 -4.422 2.670 -0.631 H19 ITL 93 ITL H19A H19A H 0 0 N N N 12.749 2.315 2.294 -2.887 2.464 -1.509 H19A ITL 94 ITL H19B H19B H 0 0 N N N 11.599 0.963 2.572 -4.371 1.693 -2.118 H19B ITL 95 ITL H1 H1 H 0 1 N N N 11.063 4.065 0.502 -3.332 1.824 1.456 H1 ITL 96 ITL H1A H1A H 0 1 N N N 11.970 4.577 1.976 -1.798 1.605 0.579 H1A ITL 97 ITL H3 H3 H 0 1 N N N 9.053 6.231 3.625 -1.400 -1.993 1.455 H3 ITL 98 ITL H40 H40 H 0 1 N N N 13.318 6.495 4.836 2.398 -0.299 0.061 H40 ITL 99 ITL H40A H40A H 0 0 N N N 13.803 7.443 3.373 1.845 1.227 0.791 H40A ITL 100 ITL H39 H39 H 0 1 N N N 12.976 9.484 4.309 2.598 0.375 3.030 H39 ITL 101 ITL H39A H39A H 0 0 N N N 12.151 8.599 5.658 3.252 -1.071 2.223 H39A ITL 102 ITL H35 H35 H 0 1 N N N 15.151 8.547 5.219 4.061 1.799 1.574 H35 ITL 103 ITL HO8 HO8 H 0 1 N N N 15.017 11.213 7.769 5.578 1.140 4.825 HO8 ITL 104 ITL H29 H29 H 0 1 N N N 13.848 5.966 6.014 6.727 1.168 0.995 H29 ITL 105 ITL H29A H29A H 0 0 N N N 15.497 6.596 5.742 6.642 0.410 -0.614 H29A ITL 106 ITL H30 H30 H 0 1 N N N 15.558 4.685 7.342 4.976 2.808 0.274 H30 ITL 107 ITL H30A H30A H 0 0 N N N 14.387 5.505 8.405 5.005 2.085 -1.352 H30A ITL 108 ITL H37 H37 H 0 1 N N N 18.370 6.607 7.924 7.466 1.504 -1.940 H37 ITL 109 ITL H37A H37A H 0 0 N N N 17.479 5.610 6.743 6.913 2.904 -2.890 H37A ITL 110 ITL HO10 HO10 H 0 0 N N N 16.611 9.450 6.423 10.571 3.139 -3.005 HO10 ITL 111 ITL H31 H31 H 0 1 N N N 15.889 5.557 10.198 7.197 5.093 -1.377 H31 ITL 112 ITL H31A H31A H 0 0 N N N 17.271 4.842 9.351 5.541 4.558 -1.750 H31A ITL 113 ITL HO13 HO13 H 0 0 N N N 18.998 7.076 11.432 5.141 6.704 1.197 HO13 ITL 114 ITL H28 H28 H 0 1 N N N 12.255 7.225 6.762 6.217 -1.257 1.426 H28 ITL 115 ITL H28A H28A H 0 0 N N N 12.942 7.044 8.422 4.507 -1.744 1.341 H28A ITL 116 ITL H27 H27 H 0 1 N N N 11.335 8.938 8.295 6.322 -1.361 -1.081 H27 ITL 117 ITL H27A H27A H 0 0 N N N 12.351 9.698 7.015 4.651 -1.974 -1.093 H27A ITL 118 ITL H33 H33 H 0 1 N N N 13.292 9.700 11.050 4.488 -3.670 1.048 H33 ITL 119 ITL H33A H33A H 0 0 N N N 11.773 9.046 10.368 4.289 -4.348 -0.586 H33A ITL 120 ITL HO7 HO7 H 0 1 N N N 13.288 5.998 10.967 5.212 -7.240 1.472 HO7 ITL 121 ITL H26 H26 H 0 1 N N N 12.791 11.504 7.971 6.835 -4.918 -1.356 H26 ITL 122 ITL H26A H26A H 0 0 N N N 12.011 11.307 9.565 6.046 -3.663 -2.341 H26A ITL 123 ITL HO12 HO12 H 0 0 N N N 14.771 13.292 10.438 9.577 -3.007 -2.934 HO12 ITL 124 # 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 ITL C9 C8 SING N N 1 ITL C14 C8 SING N N 2 ITL C8 C7 SING N N 3 ITL C8 H8 SING N N 4 ITL C10 C5 SING N N 5 ITL C5 C4 SING N N 6 ITL C5 C6 SING N N 7 ITL C5 H5 SING N N 8 ITL C7 C6 SING N N 9 ITL C6 H6 SING N N 10 ITL C6 H6A SING N N 11 ITL O6 C34 DOUB N N 12 ITL C27 N1 SING N N 13 ITL N1 C26 SING N N 14 ITL N1 C33 SING N N 15 ITL C1 C2 SING N N 16 ITL C2 C3 SING N N 17 ITL C2 H2 SING N N 18 ITL C2 H2A SING N N 19 ITL C37 N3 SING N N 20 ITL C30 N3 SING N N 21 ITL N3 C31 SING N N 22 ITL C3 C4 SING N N 23 ITL C4 H4 SING N N 24 ITL C4 H4A SING N N 25 ITL C24 O1 SING N N 26 ITL O1 HO1 SING N N 27 ITL O2 C24 DOUB N N 28 ITL C24 C23 SING N N 29 ITL C23 C22 SING N N 30 ITL C23 H23 SING N N 31 ITL C23 H23A SING N N 32 ITL C22 C20 SING N N 33 ITL C22 H22 SING N N 34 ITL C22 H22A SING N N 35 ITL C21 C20 SING N N 36 ITL C20 C17 SING N N 37 ITL C20 H20 SING N N 38 ITL C21 H21 SING N N 39 ITL C21 H21A SING N N 40 ITL C21 H21B SING N N 41 ITL C17 C13 SING N N 42 ITL C17 C16 SING N N 43 ITL C17 H17 SING N N 44 ITL C16 C15 SING N N 45 ITL C16 H16 SING N N 46 ITL C16 H16A SING N N 47 ITL C14 C15 SING N N 48 ITL C15 H15 SING N N 49 ITL C15 H15A SING N N 50 ITL C13 C14 SING N N 51 ITL C14 H14 SING N N 52 ITL C12 C13 SING N N 53 ITL C18 C13 SING N N 54 ITL C18 H18 SING N N 55 ITL C18 H18A SING N N 56 ITL C18 H18B SING N N 57 ITL C12 C11 SING N N 58 ITL C12 H12 SING N N 59 ITL C12 H12A SING N N 60 ITL C11 C9 SING N N 61 ITL C11 H11 SING N N 62 ITL C11 H11A SING N N 63 ITL C9 C10 SING N N 64 ITL C9 H9 SING N N 65 ITL C7 H7 SING N N 66 ITL C7 H7A SING N N 67 ITL C1 C10 SING N N 68 ITL C19 C10 SING N N 69 ITL C19 H19 SING N N 70 ITL C19 H19A SING N N 71 ITL C19 H19B SING N N 72 ITL C1 H1 SING N N 73 ITL C1 H1A SING N N 74 ITL C3 N4 SING N N 75 ITL C3 H3 SING N N 76 ITL C41 N4 SING N N 77 ITL N4 HN4 SING N N 78 ITL O C41 DOUB N N 79 ITL C41 C40 SING N N 80 ITL C40 C39 SING N N 81 ITL C40 H40 SING N N 82 ITL C40 H40A SING N N 83 ITL C39 C35 SING N N 84 ITL C39 H39 SING N N 85 ITL C39 H39A SING N N 86 ITL C35 C36 SING N N 87 ITL C35 N2 SING N N 88 ITL C35 H35 SING N N 89 ITL O9 C36 DOUB N N 90 ITL C36 O8 SING N N 91 ITL O8 HO8 SING N N 92 ITL C29 N2 SING N N 93 ITL N2 C28 SING N N 94 ITL C29 C30 SING N N 95 ITL C29 H29 SING N N 96 ITL C29 H29A SING N N 97 ITL C30 H30 SING N N 98 ITL C30 H30A SING N N 99 ITL C38 C37 SING N N 100 ITL C37 H37 SING N N 101 ITL C37 H37A SING N N 102 ITL O11 C38 DOUB N N 103 ITL C38 O10 SING N N 104 ITL O10 HO10 SING N N 105 ITL C31 C32 SING N N 106 ITL C31 H31 SING N N 107 ITL C31 H31A SING N N 108 ITL O4 C32 DOUB N N 109 ITL C32 O13 SING N N 110 ITL O13 HO13 SING N N 111 ITL C28 C27 SING N N 112 ITL C28 H28 SING N N 113 ITL C28 H28A SING N N 114 ITL C27 H27 SING N N 115 ITL C27 H27A SING N N 116 ITL C33 C34 SING N N 117 ITL C33 H33 SING N N 118 ITL C33 H33A SING N N 119 ITL C34 O7 SING N N 120 ITL O7 HO7 SING N N 121 ITL C26 C25 SING N N 122 ITL C26 H26 SING N N 123 ITL C26 H26A SING N N 124 ITL C25 O3 DOUB N N 125 ITL C25 O12 SING N N 126 ITL O12 HO12 SING N N 127 # 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 ITL SMILES ACDLabs 10.04 "O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)C(C(=O)O)CCC(=O)NC4CCC3(C(CCC2C1CCC(C1(C)CCC23)C(C)CCC(=O)O)C4)C" ITL SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)CC[C@H](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O" ITL SMILES CACTVS 3.341 "C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)NC(=O)CC[CH](N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O" ITL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C" ITL SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C" ITL InChI InChI 1.03 ;InChI=1S/C41H66N4O13/c1-25(4-11-34(47)48)29-7-8-30-28-6-5-26-20-27(12-14-40(26,2)31(28)13-15-41(29,30)3)42-33(46)10-9-32(39(57)58)45(18-16-43(21-35(49)50)22-36(51)52)19-17-44(23-37(53)54)24-38(55)56/h25-32H,4-24H2,1-3H3,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t25-,26-,27+,28+,29-,30+,31+,32+,40+,41-/m1/s1 ; ITL InChIKey InChI 1.03 PXQUJGKQZDJTFX-OJQSLKCRSA-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 ITL "SYSTEMATIC NAME" ACDLabs 10.04 "(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid" ITL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[bis[2-(bis(carboxymethyl)amino)ethyl]amino]-5-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-oxo-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxo-pentanoic 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 ITL "Create component" 2008-07-09 RCSB ITL "Modify descriptor" 2011-06-04 RCSB #