data_SBF # _chem_comp.id SBF _chem_comp.name "N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H47 N3 O3 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 553.799 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBF _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 3P6T _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 SBF C1 C1 C 0 1 N N N 2.752 -25.189 -20.567 -12.211 0.483 0.292 C1 SBF 1 SBF C2 C2 C 0 1 N N N 1.433 -24.459 -20.860 -11.926 -0.929 0.806 C2 SBF 2 SBF C3 C3 C 0 1 N N N 1.718 -23.375 -21.885 -11.860 -1.898 -0.376 C3 SBF 3 SBF C4 C4 C 0 1 N N N 0.423 -25.470 -21.428 -10.590 -0.942 1.551 C4 SBF 4 SBF C5 C5 C 0 1 N N N 3.312 -25.835 -21.848 -11.092 0.915 -0.659 C5 SBF 5 SBF C6 C6 C 0 1 N N N 3.574 -24.744 -22.899 -11.026 -0.054 -1.841 C6 SBF 6 SBF C7 C7 C 0 1 N N N 2.280 -26.826 -22.408 -9.756 0.903 0.087 C7 SBF 7 SBF C8 C8 C 0 1 N N N 2.259 -23.984 -23.179 -10.741 -1.467 -1.327 C8 SBF 8 SBF C9 C9 C 0 1 N N N 0.963 -26.097 -22.714 -9.472 -0.510 0.600 C9 SBF 9 SBF C10 C10 C 0 1 N N N 1.197 -24.956 -23.722 -9.405 -1.479 -0.582 C10 SBF 10 SBF C11 C11 C 0 1 Y N N 10.079 -36.994 -32.376 8.257 -2.322 -1.628 C11 SBF 11 SBF C12 C12 C 0 1 Y N N 8.949 -36.891 -31.565 7.702 -1.217 -2.266 C12 SBF 12 SBF C13 C13 C 0 1 Y N N 9.099 -36.612 -30.208 7.369 -0.097 -1.569 C13 SBF 13 SBF C14 C14 C 0 1 Y N N 11.364 -36.815 -31.844 8.485 -2.310 -0.268 C14 SBF 14 SBF C15 C15 C 0 1 Y N N 11.511 -36.531 -30.464 8.150 -1.161 0.480 C15 SBF 15 SBF C16 C16 C 0 1 Y N N 10.371 -36.431 -29.638 7.585 -0.043 -0.181 C16 SBF 16 SBF C17 C17 C 0 1 Y N N 10.523 -36.152 -28.261 7.251 1.101 0.564 C17 SBF 17 SBF C18 C18 C 0 1 Y N N 11.804 -35.973 -27.726 7.474 1.119 1.907 C18 SBF 18 SBF C19 C19 C 0 1 Y N N 12.930 -36.070 -28.536 8.030 0.019 2.556 C19 SBF 19 SBF C20 C20 C 0 1 Y N N 12.781 -36.346 -29.895 8.366 -1.106 1.866 C20 SBF 20 SBF N21 N21 N 0 1 N N N 12.474 -36.928 -32.716 9.042 -3.421 0.361 N21 SBF 21 SBF C22 C22 C 0 1 N N N 13.170 -38.205 -32.864 8.193 -4.607 0.183 C22 SBF 22 SBF C23 C23 C 0 1 N N N 12.932 -35.779 -33.493 10.406 -3.673 -0.123 C23 SBF 23 SBF C24 C24 C 0 1 N N N 0.107 -27.616 -24.616 -7.034 -0.097 0.409 C24 SBF 24 SBF N25 N25 N 0 1 N N N 0.616 -28.803 -24.897 -5.762 -0.034 0.850 N25 SBF 25 SBF C26 C26 C 0 1 N N N 1.151 -29.911 -24.157 -4.691 0.380 -0.060 C26 SBF 26 SBF C27 C27 C 0 1 N N N 1.631 -30.756 -25.332 -3.355 0.368 0.685 C27 SBF 27 SBF C28 C28 C 0 1 N N N 3.054 -30.403 -25.756 -2.237 0.799 -0.266 C28 SBF 28 SBF C29 C29 C 0 1 N N N 3.555 -31.397 -26.799 -0.901 0.787 0.479 C29 SBF 29 SBF C30 C30 C 0 1 N N N 4.698 -32.246 -26.255 0.218 1.218 -0.472 C30 SBF 30 SBF C31 C31 C 0 1 N N N 5.728 -32.498 -27.347 1.554 1.206 0.274 C31 SBF 31 SBF C32 C32 C 0 1 N N N 6.158 -33.957 -27.357 2.672 1.638 -0.677 C32 SBF 32 SBF C33 C33 C 0 1 N N N 7.510 -34.101 -26.674 4.008 1.625 0.068 C33 SBF 33 SBF N34 N34 N 0 1 N N N 8.502 -34.638 -27.583 5.079 2.039 -0.842 N34 SBF 34 SBF O35 O35 O 0 1 N N N 9.701 -36.033 -25.897 6.277 3.455 0.786 O35 SBF 35 SBF S36 S36 S 0 1 N N N 9.262 -36.021 -27.270 6.548 2.505 -0.235 S36 SBF 36 SBF O37 O37 O 0 1 N N N 8.369 -37.132 -27.472 7.375 2.784 -1.357 O37 SBF 37 SBF O38 O38 O 0 1 N N N -0.247 -26.946 -25.555 -7.292 0.187 -0.741 O38 SBF 38 SBF C39 C39 C 0 1 N N N -0.082 -27.114 -23.195 -8.136 -0.522 1.346 C39 SBF 39 SBF H1 H1 H 0 1 N N N 3.485 -24.466 -20.179 -13.163 0.492 -0.239 H1 SBF 40 SBF H1A H1A H 0 1 N N N 2.570 -25.974 -19.819 -12.258 1.173 1.134 H1A SBF 41 SBF H2 H2 H 0 1 N N N 1.016 -24.010 -19.946 -12.723 -1.237 1.483 H2 SBF 42 SBF H3 H3 H 0 1 N N N 0.786 -22.834 -22.105 -11.657 -2.905 -0.010 H3 SBF 43 SBF H3A H3A H 0 1 N N N 2.466 -22.680 -21.475 -12.812 -1.890 -0.907 H3A SBF 44 SBF H4 H4 H 0 1 N N N 0.249 -26.262 -20.685 -10.637 -0.252 2.394 H4 SBF 45 SBF H4A H4A H 0 1 N N N -0.522 -24.952 -21.648 -10.387 -1.948 1.917 H4A SBF 46 SBF H5 H5 H 0 1 N N N 4.250 -26.360 -21.613 -11.295 1.921 -1.025 H5 SBF 47 SBF H6 H6 H 0 1 N N N 4.332 -24.042 -22.521 -11.978 -0.045 -2.372 H6 SBF 48 SBF H6A H6A H 0 1 N N N 3.937 -25.207 -23.828 -10.229 0.253 -2.518 H6A SBF 49 SBF H7 H7 H 0 1 N N N 2.671 -27.274 -23.334 -8.960 1.210 -0.591 H7 SBF 50 SBF H7A H7A H 0 1 N N N 2.094 -27.616 -21.665 -9.804 1.593 0.929 H7A SBF 51 SBF H8 H8 H 0 1 N N N 2.469 -23.193 -23.914 -10.694 -2.157 -2.169 H8 SBF 52 SBF H10 H10 H 0 1 N N N 0.254 -24.412 -23.881 -9.203 -2.486 -0.216 H10 SBF 53 SBF H10A H10A H 0 0 N N N 1.545 -25.379 -24.676 -8.608 -1.172 -1.259 H10A SBF 54 SBF H11 H11 H 0 1 N N N 9.963 -37.214 -33.427 8.509 -3.201 -2.204 H11 SBF 55 SBF H12 H12 H 0 1 N N N 7.964 -37.027 -31.986 7.533 -1.250 -3.332 H12 SBF 56 SBF H13 H13 H 0 1 N N N 8.222 -36.533 -29.583 6.939 0.751 -2.082 H13 SBF 57 SBF H18 H18 H 0 1 N N N 11.919 -35.757 -26.674 7.217 1.999 2.477 H18 SBF 58 SBF H19 H19 H 0 1 N N N 13.915 -35.932 -28.115 8.198 0.059 3.622 H19 SBF 59 SBF H20 H20 H 0 1 N N N 13.658 -36.419 -30.521 8.796 -1.952 2.382 H20 SBF 60 SBF H22 H22 H 0 1 N N N 13.998 -38.091 -33.580 8.089 -4.823 -0.880 H22 SBF 61 SBF H22A H22A H 0 0 N N N 13.569 -38.520 -31.889 8.650 -5.460 0.684 H22A SBF 62 SBF H22B H22B H 0 0 N N N 12.467 -38.965 -33.235 7.209 -4.418 0.613 H22B SBF 63 SBF H23 H23 H 0 1 N N N 13.799 -36.071 -34.103 11.031 -2.805 0.084 H23 SBF 64 SBF H23A H23A H 0 0 N N N 12.120 -35.434 -34.151 10.816 -4.546 0.385 H23A SBF 65 SBF H23B H23B H 0 0 N N N 13.221 -34.967 -32.810 10.382 -3.855 -1.197 H23B SBF 66 SBF HN25 HN25 H 0 0 N N N 0.633 -28.974 -25.882 -5.556 -0.261 1.770 HN25 SBF 67 SBF H26 H26 H 0 1 N N N 1.959 -29.625 -23.468 -4.644 -0.311 -0.903 H26 SBF 68 SBF H26A H26A H 0 0 N N N 0.402 -30.420 -23.532 -4.894 1.386 -0.426 H26A SBF 69 SBF H27 H27 H 0 1 N N N 1.607 -31.815 -25.034 -3.402 1.058 1.527 H27 SBF 70 SBF H27A H27A H 0 0 N N N 0.959 -30.583 -26.185 -3.152 -0.639 1.051 H27A SBF 71 SBF H28 H28 H 0 1 N N N 3.063 -29.391 -26.187 -2.189 0.109 -1.108 H28 SBF 72 SBF H28A H28A H 0 0 N N N 3.713 -30.438 -24.876 -2.439 1.806 -0.632 H28A SBF 73 SBF H29 H29 H 0 1 N N N 2.725 -32.060 -27.085 -0.948 1.477 1.321 H29 SBF 74 SBF H29A H29A H 0 0 N N N 3.913 -30.840 -27.677 -0.698 -0.220 0.845 H29A SBF 75 SBF H30 H30 H 0 1 N N N 5.178 -31.716 -25.419 0.265 0.528 -1.314 H30 SBF 76 SBF H30A H30A H 0 0 N N N 4.299 -33.209 -25.903 0.015 2.225 -0.838 H30A SBF 77 SBF H31 H31 H 0 1 N N N 5.285 -32.248 -28.322 1.506 1.896 1.116 H31 SBF 78 SBF H31A H31A H 0 0 N N N 6.609 -31.866 -27.162 1.756 0.200 0.640 H31A SBF 79 SBF H32 H32 H 0 1 N N N 5.412 -34.561 -26.820 2.720 0.947 -1.519 H32 SBF 80 SBF H32A H32A H 0 0 N N N 6.236 -34.307 -28.397 2.469 2.644 -1.043 H32A SBF 81 SBF H33 H33 H 0 1 N N N 7.842 -33.111 -26.329 3.961 2.316 0.910 H33 SBF 82 SBF H33A H33A H 0 0 N N N 7.405 -34.783 -25.817 4.211 0.619 0.434 H33A SBF 83 SBF HN34 HN34 H 0 0 N N N 8.025 -34.782 -28.450 4.928 2.039 -1.800 HN34 SBF 84 SBF H39 H39 H 0 1 N N N -0.030 -27.985 -22.525 -8.183 0.168 2.188 H39 SBF 85 SBF H39A H39A H 0 0 N N N -1.067 -26.628 -23.143 -7.933 -1.529 1.712 H39A SBF 86 # 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 SBF C1 C2 SING N N 1 SBF C1 C5 SING N N 2 SBF C2 C3 SING N N 3 SBF C2 C4 SING N N 4 SBF C3 C8 SING N N 5 SBF C4 C9 SING N N 6 SBF C5 C6 SING N N 7 SBF C5 C7 SING N N 8 SBF C6 C8 SING N N 9 SBF C7 C9 SING N N 10 SBF C8 C10 SING N N 11 SBF C9 C10 SING N N 12 SBF C9 C39 SING N N 13 SBF C11 C12 DOUB Y N 14 SBF C11 C14 SING Y N 15 SBF C12 C13 SING Y N 16 SBF C13 C16 DOUB Y N 17 SBF C14 C15 DOUB Y N 18 SBF C14 N21 SING N N 19 SBF C15 C16 SING Y N 20 SBF C15 C20 SING Y N 21 SBF C16 C17 SING Y N 22 SBF C17 C18 DOUB Y N 23 SBF C17 S36 SING N N 24 SBF C18 C19 SING Y N 25 SBF C19 C20 DOUB Y N 26 SBF N21 C22 SING N N 27 SBF N21 C23 SING N N 28 SBF C24 N25 SING N N 29 SBF C24 O38 DOUB N N 30 SBF C24 C39 SING N N 31 SBF N25 C26 SING N N 32 SBF C26 C27 SING N N 33 SBF C27 C28 SING N N 34 SBF C28 C29 SING N N 35 SBF C29 C30 SING N N 36 SBF C30 C31 SING N N 37 SBF C31 C32 SING N N 38 SBF C32 C33 SING N N 39 SBF C33 N34 SING N N 40 SBF N34 S36 SING N N 41 SBF O35 S36 DOUB N N 42 SBF S36 O37 DOUB N N 43 SBF C1 H1 SING N N 44 SBF C1 H1A SING N N 45 SBF C2 H2 SING N N 46 SBF C3 H3 SING N N 47 SBF C3 H3A SING N N 48 SBF C4 H4 SING N N 49 SBF C4 H4A SING N N 50 SBF C5 H5 SING N N 51 SBF C6 H6 SING N N 52 SBF C6 H6A SING N N 53 SBF C7 H7 SING N N 54 SBF C7 H7A SING N N 55 SBF C8 H8 SING N N 56 SBF C10 H10 SING N N 57 SBF C10 H10A SING N N 58 SBF C11 H11 SING N N 59 SBF C12 H12 SING N N 60 SBF C13 H13 SING N N 61 SBF C18 H18 SING N N 62 SBF C19 H19 SING N N 63 SBF C20 H20 SING N N 64 SBF C22 H22 SING N N 65 SBF C22 H22A SING N N 66 SBF C22 H22B SING N N 67 SBF C23 H23 SING N N 68 SBF C23 H23A SING N N 69 SBF C23 H23B SING N N 70 SBF N25 HN25 SING N N 71 SBF C26 H26 SING N N 72 SBF C26 H26A SING N N 73 SBF C27 H27 SING N N 74 SBF C27 H27A SING N N 75 SBF C28 H28 SING N N 76 SBF C28 H28A SING N N 77 SBF C29 H29 SING N N 78 SBF C29 H29A SING N N 79 SBF C30 H30 SING N N 80 SBF C30 H30A SING N N 81 SBF C31 H31 SING N N 82 SBF C31 H31A SING N N 83 SBF C32 H32 SING N N 84 SBF C32 H32A SING N N 85 SBF C33 H33 SING N N 86 SBF C33 H33A SING N N 87 SBF N34 HN34 SING N N 88 SBF C39 H39 SING N N 89 SBF C39 H39A SING N N 90 # 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 SBF SMILES ACDLabs 12.01 "O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)CC35CC4CC(CC(C3)C4)C5" SBF SMILES_CANONICAL CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4" SBF SMILES CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4" SBF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CC34CC5CC(C3)CC(C5)C4" SBF SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CC34CC5CC(C3)CC(C5)C4" SBF InChI InChI 1.03 "InChI=1S/C32H47N3O3S/c1-35(2)29-13-9-12-28-27(29)11-10-14-30(28)39(37,38)34-16-8-6-4-3-5-7-15-33-31(36)23-32-20-24-17-25(21-32)19-26(18-24)22-32/h9-14,24-26,34H,3-8,15-23H2,1-2H3,(H,33,36)/t24-,25+,26-,32-" SBF InChIKey InChI 1.03 TVVCEXXSODKKQE-VGUGBWKQSA-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 SBF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide" SBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(1-adamantyl)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBF "Create component" 2010-10-12 RCSB SBF "Modify aromatic_flag" 2011-06-04 RCSB SBF "Modify descriptor" 2011-06-04 RCSB #