data_C80 # _chem_comp.id C80 _chem_comp.name "(2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H41 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 507.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C80 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 C80 C1 C1 C 0 1 Y N N 15.098 46.628 70.863 6.338 3.288 0.153 C1 C80 1 C80 C2 C2 C 0 1 Y N N 15.633 45.801 69.877 6.783 4.160 -0.822 C2 C80 2 C80 C3 C3 C 0 1 Y N N 15.353 44.448 69.841 8.055 4.022 -1.345 C3 C80 3 C80 C4 C4 C 0 1 Y N N 14.526 43.922 70.809 8.882 3.011 -0.892 C4 C80 4 C80 C5 C5 C 0 1 Y N N 13.992 44.751 71.795 8.437 2.138 0.084 C5 C80 5 C80 C6 C6 C 0 1 Y N N 14.274 46.103 71.833 7.167 2.281 0.611 C6 C80 6 C80 C7 C7 C 0 1 N N N 13.726 46.964 72.961 6.684 1.334 1.679 C7 C80 7 C80 N8 N8 N 0 1 Y N N 12.821 48.043 72.590 6.036 0.179 1.051 N8 C80 8 C80 C16 C16 C 0 1 Y N N 11.829 47.942 71.743 4.704 0.063 0.837 C16 C80 9 C80 C9 C9 C 0 1 Y N N 12.869 49.294 73.128 6.697 -0.940 0.589 C9 C80 10 C80 C13 C13 C 0 1 Y N N 11.611 51.368 73.089 6.117 -3.034 -0.482 C13 C80 11 C80 C14 C14 C 0 1 Y N N 11.798 50.068 72.666 5.732 -1.812 0.060 C14 C80 12 C80 C15 C15 C 0 1 Y N N 11.207 49.169 71.818 4.435 -1.131 0.235 C15 C80 13 C80 C10 C10 C 0 1 Y N N 13.774 49.832 74.037 8.038 -1.311 0.565 C10 C80 14 C80 C11 C11 C 0 1 Y N N 13.585 51.136 74.466 8.405 -2.524 0.025 C11 C80 15 C80 C12 C12 C 0 1 Y N N 12.518 51.889 73.997 7.450 -3.384 -0.498 C12 C80 16 C80 C17 C17 C 0 1 N N N 10.036 49.646 71.198 3.117 -1.638 -0.164 C17 C80 17 C80 O18 O18 O 0 1 N N N 9.163 50.137 71.924 3.019 -2.727 -0.695 O18 C80 18 C80 O19 O19 O 0 1 N N N 9.839 49.651 69.961 2.014 -0.895 0.060 O19 C80 19 C80 C20 C20 C 0 1 N N N 9.726 48.369 69.395 0.743 -1.459 -0.361 C20 C80 20 C80 C21 C21 C 0 1 N N S 8.302 48.046 69.388 -0.384 -0.479 -0.028 C21 C80 21 C80 C22 C22 C 0 1 N N N 8.058 48.191 67.921 -0.214 0.796 -0.856 C22 C80 22 C80 C23 C23 C 0 1 N N N 8.213 46.644 69.915 -1.733 -1.124 -0.356 C23 C80 23 C80 C24 C24 C 0 1 N N S 6.870 45.943 70.074 -2.864 -0.196 0.092 C24 C80 24 C80 N25 N25 N 0 1 N N N 7.010 44.579 70.529 -2.840 -0.066 1.555 N25 C80 25 C80 C26 C26 C 0 1 N N R 6.141 45.806 68.806 -4.207 -0.781 -0.347 C26 C80 26 C80 O27 O27 O 0 1 N N N 6.971 45.067 67.930 -4.230 -0.907 -1.770 O27 C80 27 C80 C28 C28 C 0 1 N N N 4.776 46.390 68.528 -5.339 0.147 0.101 C28 C80 28 C80 C29 C29 C 0 1 N N R 3.691 45.586 67.891 -6.687 -0.497 -0.227 C29 C80 29 C80 C30 C30 C 0 1 N N N 3.302 44.437 68.776 -6.858 -1.773 0.602 C30 C80 30 C80 C31 C31 C 0 1 N N N 2.539 46.561 67.803 -7.798 0.467 0.101 C31 C80 31 C80 O32 O32 O 0 1 N N N 1.813 46.735 68.779 -7.536 1.562 0.553 O32 C80 32 C80 N33 N33 N 0 1 N N N 2.352 47.348 66.756 -9.081 0.113 -0.107 N33 C80 33 C80 C34 C34 C 0 1 N N N 1.719 46.867 65.563 -10.161 1.050 0.212 C34 C80 34 C80 C35 C35 C 0 1 N N N 1.082 48.026 64.879 -11.509 0.406 -0.116 C35 C80 35 C80 C36 C36 C 0 1 N N N 2.165 48.920 64.301 -12.637 1.385 0.217 C36 C80 36 C80 C37 C37 C 0 1 N N N 2.829 48.339 63.002 -13.985 0.741 -0.111 C37 C80 37 C80 H1 H1 H 0 1 N N N 15.330 47.683 70.866 5.343 3.396 0.561 H1 C80 38 C80 H2 H2 H 0 1 N N N 16.280 46.227 69.125 6.136 4.950 -1.176 H2 C80 39 C80 H3 H3 H 0 1 N N N 15.773 43.817 69.071 8.403 4.703 -2.107 H3 C80 40 C80 H4 H4 H 0 1 N N N 14.291 42.868 70.804 9.876 2.902 -1.301 H4 C80 41 C80 H5 H5 H 0 1 N N N 13.343 44.326 72.546 9.083 1.349 0.437 H5 C80 42 C80 H7C1 1H7C H 0 0 N N N 13.171 46.296 73.636 7.531 0.995 2.274 H7C1 C80 43 C80 H7C2 2H7C H 0 0 N N N 14.604 47.460 73.400 5.969 1.846 2.323 H7C2 C80 44 C80 H16 H16 H 0 1 N N N 11.561 47.095 71.129 3.965 0.805 1.104 H16 C80 45 C80 H10 H10 H 0 1 N N N 14.606 49.246 74.400 8.789 -0.649 0.968 H10 C80 46 C80 H13 H13 H 0 1 N N N 10.785 51.960 72.724 5.376 -3.706 -0.889 H13 C80 47 C80 H12 H12 H 0 1 N N N 12.392 52.903 74.347 7.753 -4.332 -0.918 H12 C80 48 C80 H11 H11 H 0 1 N N N 14.276 51.571 75.173 9.447 -2.808 0.008 H11 C80 49 C80 H201 1H20 H 0 0 N N N 10.128 48.363 68.371 0.763 -1.638 -1.436 H201 C80 50 C80 H202 2H20 H 0 0 N N N 10.299 47.628 69.972 0.573 -2.400 0.162 H202 C80 51 C80 H21 H21 H 0 1 N N N 7.586 48.632 69.983 -0.349 -0.231 1.033 H21 C80 52 C80 H221 1H22 H 0 0 N N N 6.975 48.227 67.731 -0.249 0.547 -1.917 H221 C80 53 C80 H222 2H22 H 0 0 N N N 8.524 49.121 67.562 -1.017 1.493 -0.619 H222 C80 54 C80 H223 3H22 H 0 0 N N N 8.495 47.332 67.390 0.747 1.255 -0.623 H223 C80 55 C80 H231 1H23 H 0 0 N N N 8.791 46.025 69.213 -1.804 -1.291 -1.430 H231 C80 56 C80 H232 2H23 H 0 0 N N N 8.561 46.748 70.953 -1.816 -2.077 0.167 H232 C80 57 C80 H24 H24 H 0 1 N N N 6.337 46.581 70.795 -2.729 0.786 -0.362 H24 C80 58 C80 H251 1H25 H 0 0 N N N 7.042 43.966 69.740 -2.963 -0.964 2.000 H251 C80 59 C80 H252 2H25 H 0 0 N N N 7.855 44.489 71.056 -1.989 0.378 1.865 H252 C80 60 C80 H27 H27 H 0 1 N N N 6.507 44.901 67.118 -4.116 -0.070 -2.241 H27 C80 61 C80 H281 1H28 H 0 0 N N N 4.380 46.695 69.508 -5.267 0.314 1.176 H281 C80 62 C80 H282 2H28 H 0 0 N N N 4.991 47.153 67.765 -5.255 1.100 -0.421 H282 C80 63 C80 H29 H29 H 0 1 N N N 3.989 45.162 66.921 -6.723 -0.746 -1.287 H29 C80 64 C80 H301 1H30 H 0 0 N N N 3.207 43.523 68.171 -7.818 -2.232 0.368 H301 C80 65 C80 H302 2H30 H 0 0 N N N 4.075 44.289 69.545 -6.054 -2.470 0.364 H302 C80 66 C80 H303 3H30 H 0 0 N N N 2.339 44.657 69.261 -6.822 -1.524 1.662 H303 C80 67 C80 H33 H33 H 0 1 N N N 2.659 48.299 66.798 -9.290 -0.763 -0.468 H33 C80 68 C80 H341 1H34 H 0 0 N N N 2.467 46.406 64.901 -10.125 1.299 1.272 H341 C80 69 C80 H342 2H34 H 0 0 N N N 0.962 46.109 65.813 -10.039 1.959 -0.378 H342 C80 70 C80 H351 1H35 H 0 0 N N N 0.432 47.664 64.069 -11.545 0.158 -1.177 H351 C80 71 C80 H352 2H35 H 0 0 N N N 0.478 48.596 65.601 -11.631 -0.502 0.474 H352 C80 72 C80 H361 1H36 H 0 0 N N N 1.711 49.890 64.049 -12.601 1.633 1.278 H361 C80 73 C80 H362 2H36 H 0 0 N N N 2.956 49.007 65.061 -12.515 2.293 -0.373 H362 C80 74 C80 H371 1H37 H 0 0 N N N 2.061 48.203 62.226 -14.021 0.493 -1.172 H371 C80 75 C80 H372 2H37 H 0 0 N N N 3.597 49.038 62.639 -14.107 -0.168 0.479 H372 C80 76 C80 H373 3H37 H 0 0 N N N 3.294 47.369 63.231 -14.788 1.438 0.126 H373 C80 77 C80 H26 H26 H 0 1 N N N 5.123 46.047 68.465 -4.342 -1.763 0.107 H26 C80 78 # 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 C80 C1 H1 SING N N 1 C80 C1 C2 SING Y N 2 C80 C1 C6 DOUB Y N 3 C80 C2 H2 SING N N 4 C80 C2 C3 DOUB Y N 5 C80 C3 H3 SING N N 6 C80 C3 C4 SING Y N 7 C80 C4 H4 SING N N 8 C80 C4 C5 DOUB Y N 9 C80 C5 H5 SING N N 10 C80 C5 C6 SING Y N 11 C80 C6 C7 SING N N 12 C80 C7 H7C1 SING N N 13 C80 C7 H7C2 SING N N 14 C80 C7 N8 SING N N 15 C80 N8 C16 SING Y N 16 C80 N8 C9 SING Y N 17 C80 C16 H16 SING N N 18 C80 C16 C15 DOUB Y N 19 C80 C9 C14 SING Y N 20 C80 C9 C10 DOUB Y N 21 C80 C13 H13 SING N N 22 C80 C13 C14 DOUB Y N 23 C80 C13 C12 SING Y N 24 C80 C14 C15 SING Y N 25 C80 C15 C17 SING N N 26 C80 C10 H10 SING N N 27 C80 C10 C11 SING Y N 28 C80 C11 H11 SING N N 29 C80 C11 C12 DOUB Y N 30 C80 C12 H12 SING N N 31 C80 C17 O18 DOUB N N 32 C80 C17 O19 SING N N 33 C80 O19 C20 SING N N 34 C80 C20 H201 SING N N 35 C80 C20 H202 SING N N 36 C80 C20 C21 SING N N 37 C80 C21 H21 SING N N 38 C80 C21 C22 SING N N 39 C80 C21 C23 SING N N 40 C80 C22 H221 SING N N 41 C80 C22 H222 SING N N 42 C80 C22 H223 SING N N 43 C80 C23 H231 SING N N 44 C80 C23 H232 SING N N 45 C80 C23 C24 SING N N 46 C80 C24 H24 SING N N 47 C80 C24 N25 SING N N 48 C80 C24 C26 SING N N 49 C80 N25 H251 SING N N 50 C80 N25 H252 SING N N 51 C80 C26 H26 SING N N 52 C80 C26 O27 SING N N 53 C80 C26 C28 SING N N 54 C80 O27 H27 SING N N 55 C80 C28 H281 SING N N 56 C80 C28 H282 SING N N 57 C80 C28 C29 SING N N 58 C80 C29 C30 SING N N 59 C80 C29 C31 SING N N 60 C80 C29 H29 SING N N 61 C80 C30 H301 SING N N 62 C80 C30 H302 SING N N 63 C80 C30 H303 SING N N 64 C80 C31 O32 DOUB N N 65 C80 C31 N33 SING N N 66 C80 N33 C34 SING N N 67 C80 N33 H33 SING N N 68 C80 C34 C35 SING N N 69 C80 C34 H341 SING N N 70 C80 C34 H342 SING N N 71 C80 C35 C36 SING N N 72 C80 C35 H351 SING N N 73 C80 C35 H352 SING N N 74 C80 C36 C37 SING N N 75 C80 C36 H361 SING N N 76 C80 C36 H362 SING N N 77 C80 C37 H371 SING N N 78 C80 C37 H372 SING N N 79 C80 C37 H373 SING N N 80 # 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 C80 SMILES ACDLabs 10.04 "O=C(NCCCC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(c2)Cc3ccccc3" C80 SMILES_CANONICAL CACTVS 3.341 "CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13" C80 SMILES CACTVS 3.341 "CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13" C80 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O" C80 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCNC(=O)C(C)CC(C(CC(C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O" C80 InChI InChI 1.03 "InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28+/m0/s1" C80 InChIKey InChI 1.03 XZLFXZZCYRJLTI-PGVSFRRCSA-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 C80 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate" C80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,4S,7R)-4-amino-8-butylamino-5-hydroxy-2,7-dimethyl-8-oxo-octyl] 1-(phenylmethyl)indole-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C80 "Create component" 2007-05-21 RCSB C80 "Modify descriptor" 2011-06-04 RCSB #