data_05S # _chem_comp.id 05S _chem_comp.name "(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-24 _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 408.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 05S _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 3QTF _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 05S C1 C1 C 0 1 N N N 40.967 9.516 23.094 -2.950 3.307 0.285 C1 05S 1 05S C2 C2 C 0 1 Y N N 39.826 10.368 23.545 -2.380 1.917 0.159 C2 05S 2 05S C3 C3 C 0 1 Y N N 38.478 9.998 23.632 -1.079 1.554 0.290 C3 05S 3 05S N1 N1 N 0 1 Y N N 37.770 11.113 24.097 -0.955 0.209 0.069 N1 05S 4 05S C4 C4 C 0 1 Y N N 38.656 12.150 24.297 -2.183 -0.339 -0.058 C4 05S 5 05S C5 C5 C 0 1 Y N N 39.926 11.708 24.014 -3.114 0.694 -0.091 C5 05S 6 05S C6 C6 C 0 1 N N N 41.075 12.599 24.156 -4.538 0.468 -0.346 C6 05S 7 05S O1 O1 O 0 1 N N N 42.225 12.161 24.154 -5.343 1.375 -0.341 O1 05S 8 05S C7 C7 C 0 1 N N N 40.808 14.017 24.666 -4.962 -0.960 -0.620 C7 05S 9 05S C8 C8 C 0 1 N N N 39.528 14.153 25.531 -4.103 -1.916 0.203 C8 05S 10 05S C9 C9 C 0 1 N N N 38.309 13.511 24.814 -2.618 -1.778 -0.137 C9 05S 11 05S C10 C10 C 0 1 N N N 39.229 15.636 25.852 -4.545 -3.354 -0.097 C10 05S 12 05S C11 C11 C 0 1 N N N 39.760 13.412 26.859 -4.317 -1.643 1.694 C11 05S 13 05S C12 C12 C 0 1 Y N N 36.383 11.219 24.339 0.233 -0.529 -0.047 C12 05S 14 05S C13 C13 C 0 1 Y N N 35.567 12.132 23.677 0.177 -1.902 -0.294 C13 05S 15 05S C14 C14 C 0 1 Y N N 34.187 12.085 23.900 1.307 -2.667 -0.332 C14 05S 16 05S C15 C15 C 0 1 Y N N 33.623 11.134 24.780 2.565 -2.080 -0.160 C15 05S 17 05S C16 C16 C 0 1 Y N N 34.449 10.211 25.467 2.649 -0.691 0.010 C16 05S 18 05S C17 C17 C 0 1 Y N N 35.828 10.319 25.251 1.483 0.066 0.029 C17 05S 19 05S N2 N2 N 0 1 N N N 33.942 9.280 26.370 3.889 -0.069 0.157 N2 05S 20 05S C18 C18 C 0 1 N N S 34.725 8.335 27.173 3.951 1.326 0.618 C18 05S 21 05S C19 C19 C 0 1 N N N 35.163 7.111 26.349 3.674 2.276 -0.545 C19 05S 22 05S N3 N3 N 0 1 N N N 35.773 7.470 25.027 2.629 3.254 -0.111 N3 05S 23 05S C20 C20 C 0 1 N N N 36.920 6.623 24.542 1.574 3.236 -1.167 C20 05S 24 05S C21 C21 C 0 1 N N N 38.106 7.487 24.108 0.220 3.507 -0.520 C21 05S 25 05S C22 C22 C 0 1 N N N 37.827 8.701 23.200 -0.027 2.569 0.659 C22 05S 26 05S C23 C23 C 0 1 N N N 33.841 7.884 28.348 5.347 1.607 1.181 C23 05S 27 05S C24 C24 C 0 1 N N N 32.152 11.136 25.001 3.768 -2.928 -0.172 C24 05S 28 05S O2 O2 O 0 1 N N N 31.691 10.661 26.029 4.866 -2.428 -0.023 O2 05S 29 05S N4 N4 N 0 1 N N N 31.374 11.705 24.017 3.653 -4.260 -0.348 N4 05S 30 05S H1 H1 H 0 1 N N N 41.111 9.639 22.011 -2.944 3.792 -0.691 H1 05S 31 05S H2 H2 H 0 1 N N N 41.883 9.820 23.623 -3.973 3.249 0.656 H2 05S 32 05S H3 H3 H 0 1 N N N 40.747 8.461 23.317 -2.344 3.886 0.982 H3 05S 33 05S H4 H4 H 0 1 N N N 41.667 14.322 25.282 -6.010 -1.086 -0.350 H4 05S 34 05S H5 H5 H 0 1 N N N 40.697 14.675 23.792 -4.832 -1.178 -1.680 H5 05S 35 05S H6 H6 H 0 1 N N N 38.011 14.151 23.970 -2.439 -2.163 -1.142 H6 05S 36 05S H7 H7 H 0 1 N N N 37.477 13.423 25.529 -2.046 -2.368 0.590 H7 05S 37 05S H8 H8 H 0 1 N N N 38.318 15.703 26.465 -4.415 -3.560 -1.160 H8 05S 38 05S H9 H9 H 0 1 N N N 40.075 16.069 26.405 -3.939 -4.050 0.484 H9 05S 39 05S H10 H10 H 0 1 N N N 39.081 16.191 24.914 -5.595 -3.475 0.170 H10 05S 40 05S H11 H11 H 0 1 N N N 38.862 13.497 27.488 -5.367 -1.793 1.943 H11 05S 41 05S H12 H12 H 0 1 N N N 39.966 12.351 26.655 -3.703 -2.326 2.280 H12 05S 42 05S H13 H13 H 0 1 N N N 40.618 13.859 27.383 -4.033 -0.615 1.919 H13 05S 43 05S H14 H14 H 0 1 N N N 35.991 12.863 23.004 -0.754 -2.395 -0.509 H14 05S 44 05S H15 H15 H 0 1 N N N 33.542 12.787 23.392 1.228 -3.733 -0.494 H15 05S 45 05S H16 H16 H 0 1 N N N 36.491 9.679 25.814 1.583 1.137 0.030 H16 05S 46 05S H17 H17 H 0 1 N N N 33.456 9.833 27.047 4.718 -0.534 -0.049 H17 05S 47 05S H18 H18 H 0 1 N N N 35.642 8.829 27.528 3.211 1.482 1.403 H18 05S 48 05S H19 H19 H 0 1 N N N 34.276 6.489 26.160 4.573 2.828 -0.800 H19 05S 49 05S H20 H20 H 0 1 N N N 35.911 6.554 26.932 3.303 1.725 -1.401 H20 05S 50 05S H21 H21 H 0 1 N N N 36.116 8.406 25.109 3.113 4.185 -0.300 H21 05S 51 05S H23 H23 H 0 1 N N N 36.582 6.026 23.682 1.806 4.018 -1.886 H23 05S 52 05S H24 H24 H 0 1 N N N 37.243 5.961 25.359 1.574 2.265 -1.649 H24 05S 53 05S H25 H25 H 0 1 N N N 38.790 6.828 23.553 0.185 4.542 -0.171 H25 05S 54 05S H26 H26 H 0 1 N N N 38.564 7.879 25.028 -0.564 3.364 -1.268 H26 05S 55 05S H27 H27 H 0 1 N N N 36.739 8.864 23.189 -0.427 3.177 1.492 H27 05S 56 05S H28 H28 H 0 1 N N N 38.206 8.458 22.196 0.876 2.118 1.024 H28 05S 57 05S H29 H29 H 0 1 N N N 33.531 8.763 28.933 6.092 1.445 0.402 H29 05S 58 05S H30 H30 H 0 1 N N N 32.950 7.369 27.960 5.399 2.640 1.524 H30 05S 59 05S H31 H31 H 0 1 N N N 34.410 7.197 28.992 5.544 0.936 2.017 H31 05S 60 05S H32 H32 H 0 1 N N N 30.381 11.744 24.125 2.777 -4.659 -0.466 H32 05S 61 05S H33 H33 H 0 1 N N N 31.803 12.079 23.195 4.445 -4.818 -0.356 H33 05S 62 # 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 05S C1 C2 SING N N 1 05S C22 C3 SING N N 2 05S C22 C21 SING N N 3 05S C2 C3 DOUB Y N 4 05S C2 C5 SING Y N 5 05S C3 N1 SING Y N 6 05S C13 C14 DOUB Y N 7 05S C13 C12 SING Y N 8 05S C14 C15 SING Y N 9 05S C5 C6 SING N N 10 05S C5 C4 DOUB Y N 11 05S N4 C24 SING N N 12 05S N1 C4 SING Y N 13 05S N1 C12 SING Y N 14 05S C21 C20 SING N N 15 05S O1 C6 DOUB N N 16 05S C6 C7 SING N N 17 05S C4 C9 SING N N 18 05S C12 C17 DOUB Y N 19 05S C20 N3 SING N N 20 05S C7 C8 SING N N 21 05S C15 C24 SING N N 22 05S C15 C16 DOUB Y N 23 05S C9 C8 SING N N 24 05S C24 O2 DOUB N N 25 05S N3 C19 SING N N 26 05S C17 C16 SING Y N 27 05S C16 N2 SING N N 28 05S C8 C10 SING N N 29 05S C8 C11 SING N N 30 05S C19 C18 SING N N 31 05S N2 C18 SING N N 32 05S C18 C23 SING N N 33 05S C1 H1 SING N N 34 05S C1 H2 SING N N 35 05S C1 H3 SING N N 36 05S C7 H4 SING N N 37 05S C7 H5 SING N N 38 05S C9 H6 SING N N 39 05S C9 H7 SING N N 40 05S C10 H8 SING N N 41 05S C10 H9 SING N N 42 05S C10 H10 SING N N 43 05S C11 H11 SING N N 44 05S C11 H12 SING N N 45 05S C11 H13 SING N N 46 05S C13 H14 SING N N 47 05S C14 H15 SING N N 48 05S C17 H16 SING N N 49 05S N2 H17 SING N N 50 05S C18 H18 SING N N 51 05S C19 H19 SING N N 52 05S C19 H20 SING N N 53 05S N3 H21 SING N N 54 05S C20 H23 SING N N 55 05S C20 H24 SING N N 56 05S C21 H25 SING N N 57 05S C21 H26 SING N N 58 05S C22 H27 SING N N 59 05S C22 H28 SING N N 60 05S C23 H29 SING N N 61 05S C23 H30 SING N N 62 05S C23 H31 SING N N 63 05S N4 H32 SING N N 64 05S N4 H33 SING N N 65 # 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 05S SMILES ACDLabs 12.01 "O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C" 05S SMILES_CANONICAL CACTVS 3.370 "C[C@H]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4" 05S SMILES CACTVS 3.370 "C[CH]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4" 05S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](CNCCC2)C)C(=O)N" 05S SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(CNCCC2)C)C(=O)N" 05S InChI InChI 1.03 "InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1" 05S InChIKey InChI 1.03 DGOVAFNEOBXFEF-AWEZNQCLSA-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 05S "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-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 05S "Create component" 2011-02-24 RCSB 05S "Modify aromatic_flag" 2011-06-04 RCSB 05S "Modify descriptor" 2011-06-04 RCSB #