data_ETG # _chem_comp.id ETG _chem_comp.name "(3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H41 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-12 _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 543.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ETG _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 3P6O _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 ETG C1 C1 C 0 1 N N N 3.285 -24.408 -22.759 -6.836 -0.679 2.662 C1 ETG 1 ETG C2 C2 C 0 1 N N N 3.357 -25.817 -22.157 -7.328 -1.561 1.513 C2 ETG 2 ETG C3 C3 C 0 1 N N N 2.474 -25.807 -20.898 -8.395 -0.809 0.714 C3 ETG 3 ETG C4 C4 C 0 1 N N N 2.817 -26.838 -23.177 -6.153 -1.906 0.595 C4 ETG 4 ETG C5 C5 C 0 1 N N N 1.841 -24.053 -23.119 -6.236 0.609 2.095 C5 ETG 5 ETG C6 C6 C 0 1 N N N 0.951 -24.098 -21.871 -7.303 1.361 1.297 C6 ETG 6 ETG C7 C7 C 0 1 N N N 1.315 -25.079 -24.135 -5.061 0.264 1.178 C7 ETG 7 ETG C8 C8 C 0 1 N N N 1.010 -25.501 -21.245 -7.795 0.479 0.147 C8 ETG 8 ETG C9 C9 C 0 1 N N N 1.358 -26.499 -23.537 -5.553 -0.618 0.029 C9 ETG 9 ETG C10 C10 C 0 1 N N N 0.494 -26.536 -22.263 -6.620 0.134 -0.770 C10 ETG 10 ETG C11 C11 C 0 1 Y N N 13.136 -36.381 -29.810 3.674 -2.526 -1.733 C11 ETG 11 ETG C12 C12 C 0 1 Y N N 12.452 -36.153 -28.617 3.814 -1.197 -2.120 C12 ETG 12 ETG C13 C13 C 0 1 Y N N 11.075 -35.946 -28.637 4.221 -0.247 -1.234 C13 ETG 13 ETG C14 C14 C 0 1 Y N N 12.451 -36.412 -31.030 3.943 -2.916 -0.439 C14 ETG 14 ETG C15 C15 C 0 1 Y N N 11.052 -36.205 -31.045 4.366 -1.952 0.502 C15 ETG 15 ETG C16 C16 C 0 1 Y N N 10.357 -35.967 -29.840 4.505 -0.602 0.096 C16 ETG 16 ETG C17 C17 C 0 1 Y N N 8.958 -35.752 -29.860 4.927 0.358 1.032 C17 ETG 17 ETG C18 C18 C 0 1 Y N N 8.273 -35.786 -31.082 5.195 -0.021 2.311 C18 ETG 18 ETG C19 C19 C 0 1 Y N N 8.957 -36.020 -32.273 5.058 -1.349 2.709 C19 ETG 19 ETG C20 C20 C 0 1 Y N N 10.337 -36.228 -32.251 4.652 -2.306 1.829 C20 ETG 20 ETG N21 N21 N 0 1 N N N 13.201 -36.645 -32.207 3.799 -4.250 -0.062 N21 ETG 21 ETG C22 C22 C 0 1 N N N 13.501 -38.004 -32.648 2.416 -4.706 -0.259 C22 ETG 22 ETG C23 C23 C 0 1 N N N 13.705 -35.524 -32.995 4.745 -5.108 -0.788 C23 ETG 23 ETG C24 C24 C 0 1 N N N 0.801 -27.468 -24.566 -4.396 -0.957 -0.875 C24 ETG 24 ETG N25 N25 N 0 1 N N N 0.957 -28.780 -24.387 -3.710 0.026 -1.490 N25 ETG 25 ETG C26 C26 C 0 1 N N N 0.429 -29.759 -25.325 -2.585 -0.304 -2.368 C26 ETG 26 ETG C27 C27 C 0 1 N N N 1.343 -30.954 -25.253 -1.985 0.984 -2.935 C27 ETG 27 ETG O28 O28 O 0 1 N N N 2.430 -30.751 -26.139 -1.421 1.755 -1.872 O28 ETG 28 ETG C29 C29 C 0 1 N N N 3.641 -31.158 -25.498 -0.830 2.985 -2.296 C29 ETG 29 ETG C30 C30 C 0 1 N N N 4.072 -32.538 -25.981 -0.262 3.723 -1.082 C30 ETG 30 ETG O31 O31 O 0 1 N N N 5.322 -32.409 -26.651 0.811 2.962 -0.521 O31 ETG 31 ETG C32 C32 C 0 1 N N N 5.994 -33.658 -26.783 1.415 3.566 0.624 C32 ETG 32 ETG C33 C33 C 0 1 N N N 5.973 -34.038 -28.257 2.544 2.670 1.137 C33 ETG 33 ETG N34 N34 N 0 1 N N N 7.370 -34.141 -28.642 3.606 2.598 0.131 N34 ETG 34 ETG O35 O35 O 0 1 N N N 8.865 -35.515 -27.289 5.487 2.756 1.721 O35 ETG 35 ETG S36 S36 S 0 1 N N N 8.071 -35.484 -28.542 5.109 2.043 0.551 S36 ETG 36 ETG O37 O37 O 0 1 N N N 7.040 -36.548 -28.493 5.883 2.040 -0.641 O37 ETG 37 ETG O38 O38 O 0 1 N N N 0.201 -27.056 -25.550 -4.082 -2.116 -1.048 O38 ETG 38 ETG H1 H1 H 0 1 N N N 3.662 -23.682 -22.024 -7.673 -0.433 3.316 H1 ETG 39 ETG H1A H1A H 0 1 N N N 3.903 -24.372 -23.669 -6.076 -1.214 3.231 H1A ETG 40 ETG H2 H2 H 0 1 N N N 4.391 -26.096 -21.906 -7.756 -2.479 1.916 H2 ETG 41 ETG H3 H3 H 0 1 N N N 2.527 -26.796 -20.419 -8.746 -1.438 -0.105 H3 ETG 42 ETG H3A H3A H 0 1 N N N 2.845 -25.034 -20.210 -9.232 -0.564 1.368 H3A ETG 43 ETG H4 H4 H 0 1 N N N 3.434 -26.804 -24.087 -5.393 -2.441 1.164 H4 ETG 44 ETG H4A H4A H 0 1 N N N 2.859 -27.846 -22.740 -6.504 -2.534 -0.223 H4A ETG 45 ETG H5 H5 H 0 1 N N N 1.818 -23.038 -23.543 -5.885 1.238 2.914 H5 ETG 46 ETG H6 H6 H 0 1 N N N 1.307 -23.356 -21.141 -8.140 1.607 1.950 H6 ETG 47 ETG H6A H6A H 0 1 N N N -0.087 -23.867 -22.153 -6.875 2.279 0.893 H6A ETG 48 ETG H7 H7 H 0 1 N N N 0.276 -24.829 -24.396 -4.633 1.182 0.774 H7 ETG 49 ETG H7A H7A H 0 1 N N N 1.943 -25.048 -25.037 -4.301 -0.271 1.747 H7A ETG 50 ETG H8 H8 H 0 1 N N N 0.386 -25.546 -20.340 -8.555 1.014 -0.421 H8 ETG 51 ETG H10 H10 H 0 1 N N N 0.546 -27.541 -21.818 -6.971 -0.494 -1.589 H10 ETG 52 ETG H10A H10A H 0 0 N N N -0.548 -26.300 -22.524 -6.193 1.052 -1.174 H10A ETG 53 ETG H11 H11 H 0 1 N N N 14.205 -36.535 -29.793 3.346 -3.260 -2.455 H11 ETG 54 ETG H12 H12 H 0 1 N N N 12.988 -36.137 -27.680 3.598 -0.915 -3.140 H12 ETG 55 ETG H13 H13 H 0 1 N N N 10.552 -35.766 -27.710 4.325 0.780 -1.552 H13 ETG 56 ETG H18 H18 H 0 1 N N N 7.205 -35.629 -31.101 5.519 0.719 3.029 H18 ETG 57 ETG H19 H19 H 0 1 N N N 8.421 -36.040 -33.210 5.278 -1.624 3.730 H19 ETG 58 ETG H20 H20 H 0 1 N N N 10.862 -36.409 -33.177 4.549 -3.332 2.152 H20 ETG 59 ETG H22 H22 H 0 1 N N N 14.089 -37.967 -33.577 2.148 -4.609 -1.311 H22 ETG 60 ETG H22A H22A H 0 0 N N N 14.078 -38.523 -31.869 2.332 -5.750 0.043 H22A ETG 61 ETG H22B H22B H 0 0 N N N 12.561 -38.546 -32.831 1.743 -4.097 0.345 H22B ETG 62 ETG H23 H23 H 0 1 N N N 14.259 -35.906 -33.865 5.764 -4.791 -0.568 H23 ETG 63 ETG H23A H23A H 0 0 N N N 12.860 -34.909 -33.340 4.611 -6.143 -0.474 H23A ETG 64 ETG H23B H23B H 0 0 N N N 14.375 -34.911 -32.374 4.561 -5.025 -1.859 H23B ETG 65 ETG HN25 HN25 H 0 0 N N N 1.454 -29.102 -23.581 -3.961 0.953 -1.351 HN25 ETG 66 ETG H26 H26 H 0 1 N N N -0.598 -30.042 -25.049 -1.825 -0.840 -1.799 H26 ETG 67 ETG H26A H26A H 0 0 N N N 0.414 -29.346 -26.345 -2.935 -0.933 -3.187 H26A ETG 68 ETG H27 H27 H 0 1 N N N 1.719 -31.072 -24.226 -1.206 0.736 -3.656 H27 ETG 69 ETG H27A H27A H 0 0 N N N 0.792 -31.860 -25.544 -2.766 1.562 -3.428 H27A ETG 70 ETG H29 H29 H 0 1 N N N 4.433 -30.432 -25.734 -0.028 2.778 -3.004 H29 ETG 71 ETG H29A H29A H 0 0 N N N 3.477 -31.194 -24.411 -1.587 3.605 -2.776 H29A ETG 72 ETG H30 H30 H 0 1 N N N 4.177 -33.218 -25.123 0.109 4.700 -1.391 H30 ETG 73 ETG H30A H30A H 0 0 N N N 3.318 -32.944 -26.672 -1.045 3.851 -0.335 H30A ETG 74 ETG H32 H32 H 0 1 N N N 7.032 -33.568 -26.430 1.820 4.540 0.350 H32 ETG 75 ETG H32A H32A H 0 0 N N N 5.482 -34.428 -26.187 0.666 3.691 1.406 H32A ETG 76 ETG H33 H33 H 0 1 N N N 5.452 -34.995 -28.409 2.946 3.085 2.061 H33 ETG 77 ETG H33A H33A H 0 0 N N N 5.456 -33.272 -28.853 2.156 1.669 1.327 H33A ETG 78 ETG HN34 HN34 H 0 0 N N N 7.417 -33.870 -29.604 3.429 2.875 -0.782 HN34 ETG 79 # 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 ETG C1 C2 SING N N 1 ETG C1 C5 SING N N 2 ETG C2 C3 SING N N 3 ETG C2 C4 SING N N 4 ETG C3 C8 SING N N 5 ETG C4 C9 SING N N 6 ETG C5 C6 SING N N 7 ETG C5 C7 SING N N 8 ETG C6 C8 SING N N 9 ETG C7 C9 SING N N 10 ETG C8 C10 SING N N 11 ETG C9 C10 SING N N 12 ETG C9 C24 SING N N 13 ETG C11 C12 DOUB Y N 14 ETG C11 C14 SING Y N 15 ETG C12 C13 SING Y N 16 ETG C13 C16 DOUB Y N 17 ETG C14 C15 DOUB Y N 18 ETG C14 N21 SING N N 19 ETG C15 C16 SING Y N 20 ETG C15 C20 SING Y N 21 ETG C16 C17 SING Y N 22 ETG C17 C18 DOUB Y N 23 ETG C17 S36 SING N N 24 ETG C18 C19 SING Y N 25 ETG C19 C20 DOUB Y N 26 ETG N21 C22 SING N N 27 ETG N21 C23 SING N N 28 ETG C24 N25 SING N N 29 ETG C24 O38 DOUB N N 30 ETG N25 C26 SING N N 31 ETG C26 C27 SING N N 32 ETG C27 O28 SING N N 33 ETG O28 C29 SING N N 34 ETG C29 C30 SING N N 35 ETG C30 O31 SING N N 36 ETG O31 C32 SING N N 37 ETG C32 C33 SING N N 38 ETG C33 N34 SING N N 39 ETG N34 S36 SING N N 40 ETG O35 S36 DOUB N N 41 ETG S36 O37 DOUB N N 42 ETG C1 H1 SING N N 43 ETG C1 H1A SING N N 44 ETG C2 H2 SING N N 45 ETG C3 H3 SING N N 46 ETG C3 H3A SING N N 47 ETG C4 H4 SING N N 48 ETG C4 H4A SING N N 49 ETG C5 H5 SING N N 50 ETG C6 H6 SING N N 51 ETG C6 H6A SING N N 52 ETG C7 H7 SING N N 53 ETG C7 H7A SING N N 54 ETG C8 H8 SING N N 55 ETG C10 H10 SING N N 56 ETG C10 H10A SING N N 57 ETG C11 H11 SING N N 58 ETG C12 H12 SING N N 59 ETG C13 H13 SING N N 60 ETG C18 H18 SING N N 61 ETG C19 H19 SING N N 62 ETG C20 H20 SING N N 63 ETG C22 H22 SING N N 64 ETG C22 H22A SING N N 65 ETG C22 H22B SING N N 66 ETG C23 H23 SING N N 67 ETG C23 H23A SING N N 68 ETG C23 H23B SING N N 69 ETG N25 HN25 SING N N 70 ETG C26 H26 SING N N 71 ETG C26 H26A SING N N 72 ETG C27 H27 SING N N 73 ETG C27 H27A SING N N 74 ETG C29 H29 SING N N 75 ETG C29 H29A SING N N 76 ETG C30 H30 SING N N 77 ETG C30 H30A SING N N 78 ETG C32 H32 SING N N 79 ETG C32 H32A SING N N 80 ETG C33 H33 SING N N 81 ETG C33 H33A SING N N 82 ETG N34 HN34 SING N N 83 # 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 ETG SMILES ACDLabs 12.01 "O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCOCCOCCNC(=O)C35CC4CC(CC(C3)C4)C5" ETG SMILES_CANONICAL CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4" ETG SMILES CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCOCCOCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4" ETG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOCCOCCNC(=O)C34CC5CC(C3)CC(C5)C4" ETG SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOCCOCCNC(=O)C34CC5CC(C3)CC(C5)C4" ETG InChI InChI 1.03 "InChI=1S/C29H41N3O5S/c1-32(2)26-7-3-6-25-24(26)5-4-8-27(25)38(34,35)31-10-12-37-14-13-36-11-9-30-28(33)29-18-21-15-22(19-29)17-23(16-21)20-29/h3-8,21-23,31H,9-20H2,1-2H3,(H,30,33)/t21-,22+,23-,29-" ETG InChIKey InChI 1.03 BPWBIQJYXZSEKW-SJNZTUBNSA-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 ETG "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide" ETG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethyl]adamantane-1-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 ETG "Create component" 2010-10-12 RCSB ETG "Modify aromatic_flag" 2011-06-04 RCSB ETG "Modify descriptor" 2011-06-04 RCSB #