data_L75 # _chem_comp.id L75 _chem_comp.name "N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HYDROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINOCARBONYL]-PIPERAZINYL]-PENTANEAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H48 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-756,423" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-04 _chem_comp.pdbx_modified_date 2021-03-13 _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 652.822 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L75 _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 1C70 _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 L75 N1 N1 N 0 1 N N N 9.213 23.920 2.696 0.913 -0.109 4.880 N1 L75 1 L75 C1 C1 C 0 1 N N N 9.232 23.899 4.162 2.048 -0.538 4.054 C1 L75 2 L75 C2 C2 C 0 1 N N S 10.395 24.782 4.644 2.022 0.204 2.718 C2 L75 3 L75 C3 C3 C 0 1 N N N 10.389 24.856 6.162 3.229 -0.183 1.904 C3 L75 4 L75 O1 O1 O 0 1 N N N 10.751 23.854 6.823 3.086 -0.705 0.818 O1 L75 5 L75 N2 N2 N 0 1 N N N 10.048 26.052 6.674 4.467 0.047 2.382 N2 L75 6 L75 C4 C4 C 0 1 N N N 10.040 26.338 8.133 5.641 -0.330 1.591 C4 L75 7 L75 C5 C5 C 0 1 N N N 9.535 27.776 8.341 6.913 0.039 2.357 C5 L75 8 L75 C6 C6 C 0 1 N N N 11.464 26.256 8.696 5.616 0.414 0.254 C6 L75 9 L75 C7 C7 C 0 1 N N N 9.079 25.351 8.863 5.619 -1.838 1.335 C7 L75 10 L75 N3 N3 N 0 1 N N N 11.671 24.240 4.130 0.802 -0.148 1.982 N3 L75 11 L75 C8 C8 C 0 1 N N N 11.661 24.176 2.643 -0.333 0.281 2.807 C8 L75 12 L75 C9 C9 C 0 1 N N N 10.446 23.339 2.164 -0.306 -0.461 4.143 C9 L75 13 L75 C10 C10 C 0 1 N N N 12.795 25.088 4.562 0.783 0.685 0.772 C10 L75 14 L75 C11 C11 C 0 1 N N S 13.998 24.224 4.828 -0.303 0.180 -0.178 C11 L75 15 L75 O2 O2 O 0 1 N N N 15.119 24.900 4.338 -1.587 0.397 0.408 O2 L75 16 L75 C12 C12 C 0 1 N N N 14.244 23.966 6.284 -0.213 0.939 -1.504 C12 L75 17 L75 C13 C13 C 0 1 N N R 15.449 23.130 6.738 -1.179 0.316 -2.514 C13 L75 18 L75 C14 C14 C 0 1 N N N 15.556 23.174 8.265 -2.619 0.594 -2.081 C14 L75 19 L75 C15 C15 C 0 1 Y N N 16.584 22.175 8.820 -3.571 -0.050 -3.055 C15 L75 20 L75 C16 C16 C 0 1 Y N N 17.972 22.316 8.525 -3.905 -1.384 -2.915 C16 L75 21 L75 C17 C17 C 0 1 Y N N 18.875 21.404 9.063 -4.777 -1.975 -3.810 C17 L75 22 L75 C18 C18 C 0 1 Y N N 18.403 20.354 9.872 -5.316 -1.233 -4.844 C18 L75 23 L75 C19 C19 C 0 1 Y N N 17.043 20.191 10.155 -4.982 0.101 -4.983 C19 L75 24 L75 C20 C20 C 0 1 Y N N 16.126 21.103 9.635 -4.113 0.693 -4.086 C20 L75 25 L75 C21 C21 C 0 1 N N N 15.317 21.691 6.225 -0.938 0.917 -3.875 C21 L75 26 L75 O3 O3 O 0 1 N N N 14.292 21.051 6.471 -0.705 2.103 -3.982 O3 L75 27 L75 N4 N4 N 0 1 N N N 16.395 21.220 5.577 -0.983 0.138 -4.973 N4 L75 28 L75 C22 C22 C 0 1 N N S 16.542 19.762 5.403 -0.637 0.697 -6.283 C22 L75 29 L75 C23 C23 C 0 1 N N R 17.985 19.326 5.883 -1.360 -0.079 -7.404 C23 L75 30 L75 O4 O4 O 0 1 N N N 18.908 20.267 5.354 -1.636 -1.421 -6.996 O4 L75 31 L75 C24 C24 C 0 1 N N N 18.173 18.005 5.067 -0.323 -0.051 -8.547 C24 L75 32 L75 C25 C25 C 0 1 Y N N 17.374 18.293 3.819 1.019 0.082 -7.861 C25 L75 33 L75 C26 C26 C 0 1 Y N N 17.636 17.774 2.553 2.297 -0.153 -8.338 C26 L75 34 L75 C27 C27 C 0 1 Y N N 16.912 18.295 1.488 3.392 0.039 -7.518 C27 L75 35 L75 C28 C28 C 0 1 Y N N 15.970 19.333 1.713 3.211 0.469 -6.217 C28 L75 36 L75 C29 C29 C 0 1 Y N N 15.744 19.834 2.996 1.937 0.705 -5.739 C29 L75 37 L75 C30 C30 C 0 1 Y N N 16.510 19.311 4.015 0.839 0.514 -6.559 C30 L75 38 L75 C31 C31 C 0 1 N N N 8.001 23.211 2.171 0.932 -0.943 6.089 C31 L75 39 L75 C32 C32 C 0 1 Y N N 8.942 17.201 2.182 -3.096 1.202 10.050 C32 L75 40 L75 C33 C33 C 0 1 Y N N 9.570 18.478 1.938 -1.794 1.312 9.612 C33 L75 41 L75 C34 C34 C 0 1 Y N N 8.765 19.621 2.137 -1.341 0.507 8.575 C34 L75 42 L75 C35 C35 C 0 1 Y N N 7.453 19.570 2.592 -2.221 -0.415 7.985 C35 L75 43 L75 C36 C36 C 0 1 Y N N 6.799 18.331 2.781 -3.535 -0.517 8.438 C36 L75 44 L75 C37 C37 C 0 1 Y N N 7.554 17.137 2.570 -3.965 0.291 9.467 C37 L75 45 L75 O5 O5 O 0 1 Y N N 9.156 20.899 1.953 -0.155 0.387 7.945 O5 L75 46 L75 C38 C38 C 0 1 Y N N 8.076 21.686 2.373 -0.214 -0.552 6.986 C38 L75 47 L75 C39 C39 C 0 1 Y N N 6.936 20.897 2.834 -1.441 -1.089 6.940 C39 L75 48 L75 H11 1H1 H 0 1 N N N 8.254 24.196 4.607 1.981 -1.611 3.874 H11 L75 49 L75 H12 2H1 H 0 1 N N N 9.278 22.864 4.575 2.980 -0.315 4.574 H12 L75 50 L75 H21 1H2 H 0 1 N N N 10.275 25.818 4.251 2.037 1.279 2.900 H21 L75 51 L75 H1 H1 H 0 1 N N N 9.797 26.737 5.961 4.582 0.464 3.251 H1 L75 52 L75 H51 1H5 H 0 1 N N N 9.529 27.990 9.435 7.786 -0.242 1.768 H51 L75 53 L75 H52 2H5 H 0 1 N N N 10.121 28.525 7.760 6.928 1.113 2.539 H52 L75 54 L75 H53 3H5 H 0 1 N N N 8.543 27.956 7.862 6.931 -0.491 3.309 H53 L75 55 L75 H61 1H6 H 0 1 N N N 11.458 26.470 9.790 5.631 1.488 0.437 H61 L75 56 L75 H62 2H6 H 0 1 N N N 11.947 25.278 8.465 6.489 0.133 -0.334 H62 L75 57 L75 H63 3H6 H 0 1 N N N 12.168 26.921 8.144 4.710 0.151 -0.290 H63 L75 58 L75 H71 1H7 H 0 1 N N N 9.073 25.565 9.957 5.637 -2.368 2.287 H71 L75 59 L75 H72 2H7 H 0 1 N N N 8.052 25.367 8.427 4.713 -2.101 0.789 H72 L75 60 L75 H73 3H7 H 0 1 N N N 9.329 24.286 8.646 6.493 -2.119 0.746 H73 L75 61 L75 H81 1H8 H 0 1 N N N 11.681 25.189 2.178 -1.264 0.059 2.287 H81 L75 62 L75 H82 2H8 H 0 1 N N N 12.623 23.791 2.232 -0.266 1.354 2.987 H82 L75 63 L75 H91 1H9 H 0 1 N N N 10.549 22.259 2.423 -0.323 -1.536 3.961 H91 L75 64 L75 H92 2H9 H 0 1 N N N 10.417 23.234 1.054 -1.179 -0.180 4.732 H92 L75 65 L75 H101 1H10 H 0 0 N N N 13.013 25.903 3.833 0.575 1.719 1.047 H101 L75 66 L75 H102 2H10 H 0 0 N N N 12.530 25.725 5.438 1.753 0.629 0.278 H102 L75 67 L75 H111 1H11 H 0 0 N N N 13.813 23.241 4.335 -0.161 -0.884 -0.359 H111 L75 68 L75 H2 H2 H 0 1 N N N 15.878 24.354 4.505 -1.672 1.350 0.551 H2 L75 69 L75 H121 1H12 H 0 0 N N N 14.283 24.948 6.810 -0.479 1.984 -1.343 H121 L75 70 L75 H122 2H12 H 0 0 N N N 13.322 23.513 6.718 0.804 0.878 -1.889 H122 L75 71 L75 H131 1H13 H 0 0 N N N 16.385 23.556 6.309 -1.014 -0.760 -2.558 H131 L75 72 L75 H141 1H14 H 0 0 N N N 15.772 24.208 8.620 -2.785 0.183 -1.085 H141 L75 73 L75 H142 2H14 H 0 0 N N N 14.558 23.024 8.739 -2.792 1.670 -2.062 H142 L75 74 L75 H161 1H16 H 0 0 N N N 18.346 23.129 7.881 -3.484 -1.964 -2.107 H161 L75 75 L75 H171 1H17 H 0 0 N N N 19.952 21.512 8.850 -5.038 -3.018 -3.700 H171 L75 76 L75 H181 1H18 H 0 0 N N N 19.122 19.635 10.298 -5.997 -1.695 -5.543 H181 L75 77 L75 H191 1H19 H 0 0 N N N 16.697 19.351 10.781 -5.403 0.681 -5.791 H191 L75 78 L75 H201 1H20 H 0 0 N N N 15.054 20.978 9.864 -3.853 1.736 -4.196 H201 L75 79 L75 H3 H3 H 0 1 N N N 17.055 21.920 5.240 -1.243 -0.793 -4.897 H3 L75 80 L75 H221 1H22 H 0 0 N N N 15.689 19.326 5.974 -0.902 1.753 -6.324 H221 L75 81 L75 H231 1H23 H 0 0 N N N 18.116 19.239 6.986 -2.277 0.430 -7.700 H231 L75 82 L75 H4 H4 H 0 1 N N N 19.774 20.005 5.642 -2.021 -1.871 -7.760 H4 L75 83 L75 H241 1H24 H 0 0 N N N 19.232 17.704 4.891 -0.366 -0.978 -9.119 H241 L75 84 L75 H242 2H24 H 0 0 N N N 17.887 17.071 5.606 -0.502 0.804 -9.198 H242 L75 85 L75 H261 1H26 H 0 0 N N N 18.387 16.981 2.399 2.439 -0.489 -9.355 H261 L75 86 L75 H271 1H27 H 0 0 N N N 17.082 17.889 0.476 4.387 -0.146 -7.893 H271 L75 87 L75 H281 1H28 H 0 0 N N N 15.400 19.760 0.870 4.066 0.619 -5.574 H281 L75 88 L75 H291 1H29 H 0 0 N N N 14.989 20.613 3.196 1.797 1.041 -4.723 H291 L75 89 L75 H311 1H31 H 0 0 N N N 7.067 23.629 2.615 0.833 -1.991 5.809 H311 L75 90 L75 H312 2H31 H 0 0 N N N 7.819 23.465 1.100 1.873 -0.795 6.618 H312 L75 91 L75 H321 1H32 H 0 0 N N N 9.524 16.271 2.071 -3.444 1.830 10.857 H321 L75 92 L75 H331 1H33 H 0 0 N N N 10.619 18.576 1.613 -1.127 2.025 10.074 H331 L75 93 L75 H361 1H36 H 0 0 N N N 5.738 18.297 3.082 -4.213 -1.225 7.984 H361 L75 94 L75 H371 1H37 H 0 0 N N N 7.062 16.159 2.707 -4.982 0.215 9.822 H371 L75 95 L75 H391 1H39 H 0 0 N N N 5.963 21.212 3.246 -1.786 -1.862 6.270 H391 L75 96 # # 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 L75 N1 C1 SING N N 1 L75 N1 C9 SING N N 2 L75 N1 C31 SING N N 3 L75 C1 C2 SING N N 4 L75 C1 H11 SING N N 5 L75 C1 H12 SING N N 6 L75 C2 C3 SING N N 7 L75 C2 N3 SING N N 8 L75 C2 H21 SING N N 9 L75 C3 O1 DOUB N N 10 L75 C3 N2 SING N N 11 L75 N2 C4 SING N N 12 L75 N2 H1 SING N N 13 L75 C4 C5 SING N N 14 L75 C4 C6 SING N N 15 L75 C4 C7 SING N N 16 L75 C5 H51 SING N N 17 L75 C5 H52 SING N N 18 L75 C5 H53 SING N N 19 L75 C6 H61 SING N N 20 L75 C6 H62 SING N N 21 L75 C6 H63 SING N N 22 L75 C7 H71 SING N N 23 L75 C7 H72 SING N N 24 L75 C7 H73 SING N N 25 L75 N3 C8 SING N N 26 L75 N3 C10 SING N N 27 L75 C8 C9 SING N N 28 L75 C8 H81 SING N N 29 L75 C8 H82 SING N N 30 L75 C9 H91 SING N N 31 L75 C9 H92 SING N N 32 L75 C10 C11 SING N N 33 L75 C10 H101 SING N N 34 L75 C10 H102 SING N N 35 L75 C11 O2 SING N N 36 L75 C11 C12 SING N N 37 L75 C11 H111 SING N N 38 L75 O2 H2 SING N N 39 L75 C12 C13 SING N N 40 L75 C12 H121 SING N N 41 L75 C12 H122 SING N N 42 L75 C13 C14 SING N N 43 L75 C13 C21 SING N N 44 L75 C13 H131 SING N N 45 L75 C14 C15 SING N N 46 L75 C14 H141 SING N N 47 L75 C14 H142 SING N N 48 L75 C15 C16 DOUB Y N 49 L75 C15 C20 SING Y N 50 L75 C16 C17 SING Y N 51 L75 C16 H161 SING N N 52 L75 C17 C18 DOUB Y N 53 L75 C17 H171 SING N N 54 L75 C18 C19 SING Y N 55 L75 C18 H181 SING N N 56 L75 C19 C20 DOUB Y N 57 L75 C19 H191 SING N N 58 L75 C20 H201 SING N N 59 L75 C21 O3 DOUB N N 60 L75 C21 N4 SING N N 61 L75 N4 C22 SING N N 62 L75 N4 H3 SING N N 63 L75 C22 C23 SING N N 64 L75 C22 C30 SING N N 65 L75 C22 H221 SING N N 66 L75 C23 O4 SING N N 67 L75 C23 C24 SING N N 68 L75 C23 H231 SING N N 69 L75 O4 H4 SING N N 70 L75 C24 C25 SING N N 71 L75 C24 H241 SING N N 72 L75 C24 H242 SING N N 73 L75 C25 C26 DOUB Y N 74 L75 C25 C30 SING Y N 75 L75 C26 C27 SING Y N 76 L75 C26 H261 SING N N 77 L75 C27 C28 DOUB Y N 78 L75 C27 H271 SING N N 79 L75 C28 C29 SING Y N 80 L75 C28 H281 SING N N 81 L75 C29 C30 DOUB Y N 82 L75 C29 H291 SING N N 83 L75 C31 C38 SING N N 84 L75 C31 H311 SING N N 85 L75 C31 H312 SING N N 86 L75 C32 C33 DOUB Y N 87 L75 C32 C37 SING Y N 88 L75 C32 H321 SING N N 89 L75 C33 C34 SING Y N 90 L75 C33 H331 SING N N 91 L75 C34 C35 DOUB Y N 92 L75 C34 O5 SING Y N 93 L75 C35 C36 SING Y N 94 L75 C35 C39 SING Y N 95 L75 C36 C37 DOUB Y N 96 L75 C36 H361 SING N N 97 L75 C37 H371 SING N N 98 L75 O5 C38 SING Y N 99 L75 C38 C39 DOUB Y N 100 L75 C39 H391 SING N N 101 # # 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 L75 SMILES ACDLabs 10.04 "O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4C(C(=O)NC(C)(C)C)CN(CC4)Cc6oc5ccccc5c6" L75 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5oc6ccccc6c5" L75 SMILES CACTVS 3.341 "CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5oc6ccccc6c5" L75 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cc6ccccc6o5" L75 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cc6ccccc6o5" L75 InChI InChI 1.03 "InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1" L75 InChIKey InChI 1.03 AOMZDQMIOCTPQP-QHQMVRJISA-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 L75 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)" L75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2S,4R)-4-(1-benzofuran-2-ylmethyl)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]piperazine-2-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 L75 "Create component" 2000-01-04 RCSB L75 "Modify descriptor" 2011-06-04 RCSB L75 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L75 _pdbx_chem_comp_synonyms.name "L-756,423" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##