data_SAW # _chem_comp.id SAW _chem_comp.name "(1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H45 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-31 _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 555.772 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAW _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 3OL5 _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 SAW C1 C1 C 0 1 N N N -0.930 -24.153 22.006 11.055 0.201 -1.064 C1 SAW 1 SAW C2 C2 C 0 1 N N S -1.787 -23.989 23.256 9.803 0.006 -1.922 C2 SAW 2 SAW C3 C3 C 0 1 N N N -3.251 -24.315 22.920 9.603 -1.485 -2.201 C3 SAW 3 SAW C4 C4 C 0 1 N N N -1.268 -24.994 24.306 8.584 0.553 -1.177 C4 SAW 4 SAW C5 C5 C 0 1 N N N -1.099 -25.571 21.451 10.887 -0.549 0.260 C5 SAW 5 SAW C6 C6 C 0 1 N N N -2.567 -25.875 21.124 10.688 -2.039 -0.020 C6 SAW 6 SAW C7 C7 C 0 1 N N N -0.581 -26.578 22.479 9.668 -0.001 1.005 C7 SAW 7 SAW C8 C8 C 0 1 N N R -3.404 -25.758 22.402 9.436 -2.234 -0.878 C8 SAW 8 SAW C9 C9 C 0 1 N N N -1.404 -26.426 23.758 8.417 -0.196 0.147 C9 SAW 9 SAW C10 C10 C 0 1 N N N -2.880 -26.739 23.464 8.217 -1.687 -0.133 C10 SAW 10 SAW C11 C11 C 0 1 Y N N -10.609 -36.843 32.390 -8.154 -2.086 1.778 C11 SAW 11 SAW C12 C12 C 0 1 Y N N -9.377 -36.906 31.749 -7.690 -0.866 2.261 C12 SAW 12 SAW C13 C13 C 0 1 Y N N -9.298 -36.646 30.380 -7.311 0.128 1.411 C13 SAW 13 SAW C14 C14 C 0 1 Y N N -11.764 -36.510 31.674 -8.241 -2.321 0.423 C14 SAW 14 SAW C15 C15 C 0 1 Y N N -11.681 -36.246 30.283 -7.854 -1.308 -0.482 C15 SAW 15 SAW C16 C16 C 0 1 Y N N -10.436 -36.317 29.627 -7.384 -0.071 0.022 C16 SAW 16 SAW C17 C17 C 0 1 Y N N -10.332 -36.048 28.245 -6.999 0.938 -0.879 C17 SAW 17 SAW C18 C18 C 0 1 Y N N -11.495 -35.732 27.532 -7.083 0.712 -2.218 C18 SAW 18 SAW C19 C19 C 0 1 Y N N -12.729 -35.653 28.172 -7.546 -0.506 -2.713 C19 SAW 19 SAW C20 C20 C 0 1 Y N N -12.823 -35.908 29.545 -7.927 -1.505 -1.870 C20 SAW 20 SAW N21 N21 N 0 1 N N N -12.976 -36.483 32.406 -8.705 -3.546 -0.050 N21 SAW 21 SAW C22 C22 C 0 1 N N N -13.112 -35.665 33.603 -7.854 -4.648 0.418 C22 SAW 22 SAW C23 C23 C 0 1 N N N -14.090 -37.341 32.010 -10.106 -3.762 0.335 C23 SAW 23 SAW C24 C24 C 0 1 N N N -0.832 -27.424 24.743 7.216 0.343 0.881 C24 SAW 24 SAW N25 N25 N 0 1 N N N -0.994 -28.738 24.505 5.995 0.279 0.313 N25 SAW 25 SAW C26 C26 C 0 1 N N N -0.461 -29.794 25.375 4.827 0.803 1.027 C26 SAW 26 SAW C27 C27 C 0 1 N N N -1.517 -30.081 26.427 3.576 0.609 0.169 C27 SAW 27 SAW C28 C28 C 0 1 N N N -2.323 -31.294 26.019 2.357 1.156 0.914 C28 SAW 28 SAW C29 C29 C 0 1 N N N -3.715 -31.228 26.632 1.105 0.961 0.056 C29 SAW 29 SAW C30 C30 C 0 1 N N N -4.618 -32.304 26.045 -0.114 1.509 0.801 C30 SAW 30 SAW C31 C31 C 0 1 N N N -5.623 -32.772 27.093 -1.366 1.314 -0.057 C31 SAW 31 SAW C32 C32 C 0 1 N N N -6.866 -33.338 26.423 -2.585 1.862 0.688 C32 SAW 32 SAW C33 C33 C 0 1 N N N -7.966 -33.639 27.443 -3.837 1.667 -0.170 C33 SAW 33 SAW N34 N34 N 0 1 N N N -7.884 -35.007 27.921 -5.004 2.191 0.543 N34 SAW 34 SAW O35 O35 O 0 1 N N N -9.228 -36.069 26.032 -6.058 3.253 -1.420 O35 SAW 35 SAW S36 S36 S 0 1 N N N -8.922 -36.143 27.436 -6.412 2.486 -0.277 S36 SAW 36 SAW O37 O37 O 0 1 N N N -8.337 -37.437 27.730 -7.356 2.924 0.691 O37 SAW 37 SAW O38 O38 O 0 1 N N N -0.199 -27.046 25.715 7.348 0.835 1.982 O38 SAW 38 SAW O39 O39 O 0 1 N N N -0.311 -25.748 20.279 12.057 -0.367 1.061 O39 SAW 39 SAW H1 H1 H 0 1 N N N -1.246 -23.422 21.247 11.924 -0.189 -1.595 H1 SAW 40 SAW H1A H1A H 0 1 N N N 0.126 -23.983 22.261 11.198 1.263 -0.865 H1A SAW 41 SAW H2 H2 H 0 1 N N N -1.730 -22.958 23.636 9.923 0.540 -2.865 H2 SAW 42 SAW H3 H3 H 0 1 N N N -3.858 -24.199 23.830 8.711 -1.623 -2.813 H3 SAW 43 SAW H3A H3A H 0 1 N N N -3.599 -23.620 22.142 10.472 -1.875 -2.732 H3A SAW 44 SAW H4 H4 H 0 1 N N N -0.210 -24.784 24.523 8.727 1.615 -0.978 H4 SAW 45 SAW H4A H4A H 0 1 N N N -1.858 -24.897 25.229 7.692 0.415 -1.788 H4A SAW 46 SAW H6 H6 H 0 1 N N N -2.934 -25.156 20.377 11.556 -2.429 -0.551 H6 SAW 47 SAW H6A H6A H 0 1 N N N -2.651 -26.895 20.721 10.568 -2.573 0.923 H6A SAW 48 SAW H7 H7 H 0 1 N N N -0.686 -27.600 22.086 9.549 -0.535 1.948 H7 SAW 49 SAW H7A H7A H 0 1 N N N 0.480 -26.382 22.692 9.811 1.061 1.204 H7A SAW 50 SAW H8 H8 H 0 1 N N N -4.458 -25.996 22.196 9.293 -3.296 -1.077 H8 SAW 51 SAW H10 H10 H 0 1 N N N -3.470 -26.632 24.386 7.325 -1.825 -0.744 H10 SAW 52 SAW H10A H10A H 0 0 N N N -2.970 -27.769 23.090 8.097 -2.220 0.810 H10A SAW 53 SAW H11 H11 H 0 1 N N N -10.675 -37.052 33.447 -8.444 -2.859 2.474 H11 SAW 54 SAW H12 H12 H 0 1 N N N -8.486 -37.155 32.307 -7.631 -0.704 3.327 H12 SAW 55 SAW H13 H13 H 0 1 N N N -8.338 -36.699 29.888 -6.954 1.068 1.804 H13 SAW 56 SAW H18 H18 H 0 1 N N N -11.434 -35.547 26.470 -6.787 1.488 -2.908 H18 SAW 57 SAW H19 H19 H 0 1 N N N -13.614 -35.395 27.609 -7.604 -0.659 -3.780 H19 SAW 58 SAW H20 H20 H 0 1 N N N -13.782 -35.844 30.039 -8.284 -2.444 -2.267 H20 SAW 59 SAW H22 H22 H 0 1 N N N -14.124 -35.786 34.018 -7.856 -4.671 1.508 H22 SAW 60 SAW H22A H22A H 0 0 N N N -12.369 -35.982 34.350 -8.240 -5.593 0.034 H22A SAW 61 SAW H22B H22B H 0 0 N N N -12.945 -34.609 33.346 -6.836 -4.498 0.059 H22B SAW 62 SAW H23 H23 H 0 1 N N N -14.937 -37.181 32.693 -10.725 -2.968 -0.083 H23 SAW 63 SAW H23A H23A H 0 0 N N N -14.395 -37.094 30.983 -10.444 -4.726 -0.047 H23A SAW 64 SAW H23B H23B H 0 0 N N N -13.776 -38.394 32.056 -10.189 -3.753 1.422 H23B SAW 65 SAW HN25 HN25 H 0 0 N N N -1.506 -29.011 23.690 5.889 -0.114 -0.567 HN25 SAW 66 SAW H26 H26 H 0 1 N N N -0.251 -30.701 24.789 4.708 0.270 1.970 H26 SAW 67 SAW H26A H26A H 0 0 N N N 0.472 -29.460 25.853 4.970 1.865 1.226 H26A SAW 68 SAW H27 H27 H 0 1 N N N -1.028 -30.275 27.393 3.695 1.143 -0.774 H27 SAW 69 SAW H27A H27A H 0 0 N N N -2.185 -29.212 26.521 3.433 -0.453 -0.030 H27A SAW 70 SAW H28 H28 H 0 1 N N N -2.410 -31.320 24.923 2.237 0.622 1.857 H28 SAW 71 SAW H28A H28A H 0 0 N N N -1.814 -32.203 26.372 2.499 2.218 1.113 H28A SAW 72 SAW H29 H29 H 0 1 N N N -3.636 -31.381 27.718 1.224 1.495 -0.887 H29 SAW 73 SAW H29A H29A H 0 0 N N N -4.152 -30.240 26.423 0.962 -0.101 -0.143 H29A SAW 74 SAW H30 H30 H 0 1 N N N -5.160 -31.892 25.181 -0.234 0.975 1.744 H30 SAW 75 SAW H30A H30A H 0 0 N N N -4.004 -33.158 25.724 0.028 2.571 1.000 H30A SAW 76 SAW H31 H31 H 0 1 N N N -5.160 -33.554 27.713 -1.247 1.848 -1.000 H31 SAW 77 SAW H31A H31A H 0 0 N N N -5.911 -31.918 27.724 -1.508 0.252 -0.256 H31A SAW 78 SAW H32 H32 H 0 1 N N N -7.245 -32.601 25.700 -2.704 1.328 1.631 H32 SAW 79 SAW H32A H32A H 0 0 N N N -6.596 -34.271 25.907 -2.443 2.924 0.887 H32A SAW 80 SAW H33 H33 H 0 1 N N N -7.854 -32.956 28.298 -3.717 2.201 -1.113 H33 SAW 81 SAW H33A H33A H 0 0 N N N -8.945 -33.488 26.965 -3.979 0.605 -0.369 H33A SAW 82 SAW HN34 HN34 H 0 0 N N N -6.981 -35.334 27.643 -4.952 2.365 1.496 HN34 SAW 83 SAW HO39 HO39 H 0 0 N N N -0.428 -26.631 19.949 12.870 -0.692 0.650 HO39 SAW 84 # 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 SAW C1 C2 SING N N 1 SAW C1 C5 SING N N 2 SAW C2 C3 SING N N 3 SAW C2 C4 SING N N 4 SAW C3 C8 SING N N 5 SAW C4 C9 SING N N 6 SAW C5 C6 SING N N 7 SAW C5 C7 SING N N 8 SAW C5 O39 SING N N 9 SAW C6 C8 SING N N 10 SAW C7 C9 SING N N 11 SAW C8 C10 SING N N 12 SAW C9 C10 SING N N 13 SAW C9 C24 SING N N 14 SAW C11 C12 DOUB Y N 15 SAW C11 C14 SING Y N 16 SAW C12 C13 SING Y N 17 SAW C13 C16 DOUB Y N 18 SAW C14 C15 DOUB Y N 19 SAW C14 N21 SING N N 20 SAW C15 C16 SING Y N 21 SAW C15 C20 SING Y N 22 SAW C16 C17 SING Y N 23 SAW C17 C18 DOUB Y N 24 SAW C17 S36 SING N N 25 SAW C18 C19 SING Y N 26 SAW C19 C20 DOUB Y N 27 SAW N21 C22 SING N N 28 SAW N21 C23 SING N N 29 SAW C24 N25 SING N N 30 SAW C24 O38 DOUB N N 31 SAW N25 C26 SING N N 32 SAW C26 C27 SING N N 33 SAW C27 C28 SING N N 34 SAW C28 C29 SING N N 35 SAW C29 C30 SING N N 36 SAW C30 C31 SING N N 37 SAW C31 C32 SING N N 38 SAW C32 C33 SING N N 39 SAW C33 N34 SING N N 40 SAW N34 S36 SING N N 41 SAW O35 S36 DOUB N N 42 SAW S36 O37 DOUB N N 43 SAW C1 H1 SING N N 44 SAW C1 H1A SING N N 45 SAW C2 H2 SING N N 46 SAW C3 H3 SING N N 47 SAW C3 H3A SING N N 48 SAW C4 H4 SING N N 49 SAW C4 H4A SING N N 50 SAW C6 H6 SING N N 51 SAW C6 H6A SING N N 52 SAW C7 H7 SING N N 53 SAW C7 H7A SING N N 54 SAW C8 H8 SING N N 55 SAW C10 H10 SING N N 56 SAW C10 H10A SING N N 57 SAW C11 H11 SING N N 58 SAW C12 H12 SING N N 59 SAW C13 H13 SING N N 60 SAW C18 H18 SING N N 61 SAW C19 H19 SING N N 62 SAW C20 H20 SING N N 63 SAW C22 H22 SING N N 64 SAW C22 H22A SING N N 65 SAW C22 H22B SING N N 66 SAW C23 H23 SING N N 67 SAW C23 H23A SING N N 68 SAW C23 H23B SING N N 69 SAW N25 HN25 SING N N 70 SAW C26 H26 SING N N 71 SAW C26 H26A SING N N 72 SAW C27 H27 SING N N 73 SAW C27 H27A SING N N 74 SAW C28 H28 SING N N 75 SAW C28 H28A SING N N 76 SAW C29 H29 SING N N 77 SAW C29 H29A SING N N 78 SAW C30 H30 SING N N 79 SAW C30 H30A SING N N 80 SAW C31 H31 SING N N 81 SAW C31 H31A SING N N 82 SAW C32 H32 SING N N 83 SAW C32 H32A SING N N 84 SAW C33 H33 SING N N 85 SAW C33 H33A SING N N 86 SAW N34 HN34 SING N N 87 SAW O39 HO39 SING N N 88 # 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 SAW SMILES ACDLabs 12.01 "O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)C34CC5CC(O)(C3)CC(C4)C5" SAW SMILES_CANONICAL CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O)(C5)C3)C4" SAW SMILES CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2][CH](C[C](O)(C5)C3)C4" SAW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O" SAW SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)(C4)O" SAW InChI InChI 1.03 "InChI=1S/C31H45N3O4S/c1-34(2)27-13-9-12-26-25(27)11-10-14-28(26)39(37,38)33-16-8-6-4-3-5-7-15-32-29(35)30-18-23-17-24(19-30)21-31(36,20-23)22-30/h9-14,23-24,33,36H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,30+,31-" SAW InChIKey InChI 1.03 QYUIKZYGGOEEAP-DAYYVEFESA-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 SAW "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide" SAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5S,7R)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]-3-hydroxy-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 SAW "Create component" 2010-08-31 RCSB SAW "Modify aromatic_flag" 2011-06-04 RCSB SAW "Modify descriptor" 2011-06-04 RCSB #