data_DSO
# 
_chem_comp.id                                    DSO 
_chem_comp.name                                  "ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H45 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                     2002-06-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        539.772 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DSO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LWL 
_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 
DSO C1   C1   C 0 1 N N N 31.613 24.309 24.692 2.055  0.394  10.790 C1   DSO 1  
DSO C2   C2   C 0 1 N N N 30.646 24.172 23.465 0.765  -0.401 10.997 C2   DSO 2  
DSO C3   C3   C 0 1 N N N 29.187 24.527 23.930 -0.388 0.562  11.282 C3   DSO 3  
DSO C4   C4   C 0 1 N N N 31.072 25.205 22.356 0.455  -1.209 9.735  C4   DSO 4  
DSO C5   C5   C 0 1 N N N 31.569 25.767 25.284 1.881  1.346  9.604  C5   DSO 5  
DSO C6   C6   C 0 1 N N N 30.092 26.101 25.715 0.728  2.310  9.889  C6   DSO 6  
DSO C7   C7   C 0 1 N N N 31.987 26.792 24.167 1.572  0.538  8.342  C7   DSO 7  
DSO C8   C8   C 0 1 N N N 29.106 25.997 24.492 -0.561 1.514  10.096 C8   DSO 8  
DSO C9   C9   C 0 1 N N N 31.045 26.688 22.908 0.282  -0.257 8.550  C9   DSO 9  
DSO C10  C10  C 0 1 N N N 29.568 27.000 23.370 -0.871 0.706  8.834  C10  DSO 10 
DSO C11  C11  C 0 1 Y N N 21.504 36.866 13.658 2.369  -1.634 -7.195 C11  DSO 11 
DSO C12  C12  C 0 1 Y N N 22.737 37.113 14.293 1.121  -2.178 -6.910 C12  DSO 12 
DSO C13  C13  C 0 1 Y N N 22.816 37.032 15.696 0.032  -1.382 -6.724 C13  DSO 13 
DSO C14  C14  C 0 1 Y N N 20.320 36.575 14.388 2.536  -0.269 -7.295 C14  DSO 14 
DSO C15  C15  C 0 1 Y N N 20.428 36.401 15.803 1.426  0.580  -7.100 C15  DSO 15 
DSO C16  C16  C 0 1 Y N N 21.688 36.679 16.480 0.159  0.013  -6.817 C16  DSO 16 
DSO C17  C17  C 0 1 Y N N 21.811 36.427 17.879 -0.946 0.860  -6.629 C17  DSO 17 
DSO C18  C18  C 0 1 Y N N 20.714 35.871 18.580 -0.788 2.208  -6.730 C18  DSO 18 
DSO C19  C19  C 0 1 Y N N 19.512 35.545 17.919 0.458  2.764  -7.009 C19  DSO 19 
DSO C20  C20  C 0 1 Y N N 19.386 35.782 16.536 1.552  1.975  -7.192 C20  DSO 20 
DSO N21  N21  N 0 1 N N N 19.070 36.742 13.705 3.790  0.266  -7.580 N21  DSO 21 
DSO C22  C22  C 0 1 N N N 18.174 37.918 13.724 4.688  -0.162 -6.500 C22  DSO 22 
DSO C23  C23  C 0 1 N N N 18.607 35.813 12.657 4.261  -0.391 -8.807 C23  DSO 23 
DSO C24  C24  C 0 1 N N N 31.535 27.707 21.880 -0.022 -1.052 7.307  C24  DSO 24 
DSO N25  N25  N 0 1 N N N 31.615 29.073 22.221 -0.215 -0.420 6.133  N25  DSO 25 
DSO C26  C26  C 0 1 N N N 31.370 30.195 21.279 -0.511 -1.194 4.924  C26  DSO 26 
DSO C27  C27  C 0 1 N N N 29.943 30.696 21.548 -0.684 -0.242 3.739  C27  DSO 27 
DSO C28  C28  C 0 1 N N N 29.428 31.445 20.321 -0.994 -1.050 2.477  C28  DSO 28 
DSO C29  C29  C 0 1 N N N 28.206 32.266 20.753 -1.167 -0.098 1.292  C29  DSO 29 
DSO C30  C30  C 0 1 N N N 27.339 32.430 19.497 -1.477 -0.906 0.030  C30  DSO 30 
DSO C31  C31  C 0 1 N N N 26.454 33.674 19.599 -1.650 0.045  -1.154 C31  DSO 31 
DSO C32  C32  C 0 1 N N N 25.700 33.621 18.271 -1.959 -0.761 -2.416 C32  DSO 32 
DSO C33  C33  C 0 1 N N N 24.300 34.204 18.418 -2.133 0.190  -3.602 C33  DSO 33 
DSO N34  N34  N 0 1 N N N 24.452 35.643 18.123 -2.429 -0.583 -4.810 N34  DSO 34 
DSO O35  O35  O 0 1 N N N 23.738 38.002 18.682 -3.394 1.290  -6.074 O35  DSO 35 
DSO S36  S36  S 0 1 N N N 23.307 36.625 18.796 -2.532 0.178  -6.276 S36  DSO 36 
DSO O37  O37  O 0 1 N N N 23.100 36.337 20.196 -2.732 -0.852 -7.234 O37  DSO 37 
DSO O38  O38  O 0 1 N N N 32.270 27.344 20.985 -0.094 -2.262 7.364  O38  DSO 38 
DSO H1C1 1H1C H 0 0 N N N 32.653 24.002 24.433 2.275  0.970  11.689 H1C1 DSO 39 
DSO H1C2 2H1C H 0 0 N N N 31.399 23.542 25.472 2.877  -0.291 10.587 H1C2 DSO 40 
DSO H2C  H2C  H 0 1 N N N 30.690 23.133 23.064 0.888  -1.079 11.842 H2C  DSO 41 
DSO H3C1 1H3C H 0 0 N N N 28.801 23.785 24.668 -1.307 -0.004 11.429 H3C1 DSO 42 
DSO H3C2 2H3C H 0 0 N N N 28.446 24.360 23.114 -0.168 1.138  12.181 H3C2 DSO 43 
DSO H4C1 1H4C H 0 0 N N N 30.448 25.099 21.438 -0.463 -1.776 9.883  H4C1 DSO 44 
DSO H4C2 2H4C H 0 0 N N N 32.066 24.949 21.919 1.277  -1.895 9.533  H4C2 DSO 45 
DSO H5C  H5C  H 0 1 N N N 32.261 25.834 26.156 2.801  1.913  9.457  H5C  DSO 46 
DSO H6C1 1H6C H 0 0 N N N 30.025 27.097 26.212 0.604  2.988  9.044  H6C1 DSO 47 
DSO H6C2 2H6C H 0 0 N N N 29.759 25.463 26.566 0.948  2.885  10.788 H6C2 DSO 48 
DSO H7C1 1H7C H 0 0 N N N 33.059 26.674 23.885 2.394  -0.147 8.140  H7C1 DSO 49 
DSO H7C2 2H7C H 0 0 N N N 32.026 27.834 24.563 1.449  1.217  7.498  H7C2 DSO 50 
DSO H8C  H8C  H 0 1 N N N 28.065 26.243 24.806 -1.383 2.200  10.299 H8C  DSO 51 
DSO H101 1H10 H 0 0 N N N 29.453 28.061 23.693 -0.994 1.384  7.990  H101 DSO 52 
DSO H102 2H10 H 0 0 N N N 28.860 27.009 22.509 -1.790 0.139  8.982  H102 DSO 53 
DSO H11  H11  H 0 1 N N N 21.465 36.902 12.556 3.217  -2.287 -7.339 H11  DSO 54 
DSO H12  H12  H 0 1 N N N 23.631 37.367 13.698 1.013  -3.251 -6.837 H12  DSO 55 
DSO H13  H13  H 0 1 N N N 23.778 37.249 16.189 -0.928 -1.824 -6.505 H13  DSO 56 
DSO H18  H18  H 0 1 N N N 20.798 35.688 19.665 -1.640 2.855  -6.589 H18  DSO 57 
DSO H19  H19  H 0 1 N N N 18.672 35.106 18.483 0.557  3.837  -7.081 H19  DSO 58 
DSO H20  H20  H 0 1 N N N 18.459 35.479 16.020 2.512  2.420  -7.407 H20  DSO 59 
DSO H221 1H22 H 0 0 N N N 18.805 38.784 13.417 5.688  0.233  -6.679 H221 DSO 60 
DSO H222 2H22 H 0 0 N N N 17.202 38.048 13.193 4.315  0.211  -5.547 H222 DSO 61 
DSO H223 3H22 H 0 0 N N N 17.960 38.118 14.800 4.729  -1.251 -6.472 H223 DSO 62 
DSO H231 1H23 H 0 0 N N N 18.619 34.785 13.090 3.623  -0.102 -9.642 H231 DSO 63 
DSO H232 2H23 H 0 0 N N N 17.635 35.943 12.126 5.287  -0.086 -9.012 H232 DSO 64 
DSO H233 3H23 H 0 0 N N N 19.408 35.753 11.883 4.222  -1.472 -8.677 H233 DSO 65 
DSO H25  H25  H 0 1 N N N 31.861 29.258 23.193 -0.158 0.546  6.087  H25  DSO 66 
DSO H261 1H26 H 0 0 N N N 31.546 29.920 20.213 -1.430 -1.761 5.072  H261 DSO 67 
DSO H262 2H26 H 0 0 N N N 32.138 31.000 21.345 0.310  -1.880 4.722  H262 DSO 68 
DSO H271 1H27 H 0 0 N N N 29.880 31.312 22.475 0.234  0.324  3.591  H271 DSO 69 
DSO H272 2H27 H 0 0 N N N 29.258 29.872 21.858 -1.506 0.444  3.942  H272 DSO 70 
DSO H281 1H28 H 0 0 N N N 29.214 30.770 19.460 -1.913 -1.617 2.625  H281 DSO 71 
DSO H282 2H28 H 0 0 N N N 30.214 32.065 19.830 -0.172 -1.736 2.275  H282 DSO 72 
DSO H291 1H29 H 0 0 N N N 28.470 33.234 21.240 -0.248 0.469  1.144  H291 DSO 73 
DSO H292 2H29 H 0 0 N N N 27.657 31.825 21.617 -1.989 0.588  1.494  H292 DSO 74 
DSO H301 1H30 H 0 0 N N N 26.738 31.514 19.290 -2.396 -1.473 0.178  H301 DSO 75 
DSO H302 2H30 H 0 0 N N N 27.957 32.441 18.569 -0.655 -1.592 -0.172 H302 DSO 76 
DSO H311 1H31 H 0 0 N N N 26.995 34.628 19.801 -0.731 0.613  -1.302 H311 DSO 77 
DSO H312 2H31 H 0 0 N N N 25.812 33.728 20.509 -2.472 0.732  -0.952 H312 DSO 78 
DSO H321 1H32 H 0 0 N N N 25.674 32.588 17.853 -2.878 -1.329 -2.268 H321 DSO 79 
DSO H322 2H32 H 0 0 N N N 26.270 34.120 17.453 -1.137 -1.448 -2.619 H322 DSO 80 
DSO H331 1H33 H 0 0 N N N 23.824 33.993 19.404 -1.214 0.757  -3.749 H331 DSO 81 
DSO H332 2H33 H 0 0 N N N 23.531 33.694 17.793 -2.955 0.876  -3.399 H332 DSO 82 
DSO H34  H34  H 0 1 N N N 24.493 35.792 17.115 -2.564 -1.542 -4.751 H34  DSO 83 
# 
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 
DSO C1  C2   SING N N 1  
DSO C1  C5   SING N N 2  
DSO C1  H1C1 SING N N 3  
DSO C1  H1C2 SING N N 4  
DSO C2  C3   SING N N 5  
DSO C2  C4   SING N N 6  
DSO C2  H2C  SING N N 7  
DSO C3  C8   SING N N 8  
DSO C3  H3C1 SING N N 9  
DSO C3  H3C2 SING N N 10 
DSO C4  C9   SING N N 11 
DSO C4  H4C1 SING N N 12 
DSO C4  H4C2 SING N N 13 
DSO C5  C6   SING N N 14 
DSO C5  C7   SING N N 15 
DSO C5  H5C  SING N N 16 
DSO C6  C8   SING N N 17 
DSO C6  H6C1 SING N N 18 
DSO C6  H6C2 SING N N 19 
DSO C7  C9   SING N N 20 
DSO C7  H7C1 SING N N 21 
DSO C7  H7C2 SING N N 22 
DSO C8  C10  SING N N 23 
DSO C8  H8C  SING N N 24 
DSO C9  C10  SING N N 25 
DSO C9  C24  SING N N 26 
DSO C10 H101 SING N N 27 
DSO C10 H102 SING N N 28 
DSO C11 C12  DOUB Y N 29 
DSO C11 C14  SING Y N 30 
DSO C11 H11  SING N N 31 
DSO C12 C13  SING Y N 32 
DSO C12 H12  SING N N 33 
DSO C13 C16  DOUB Y N 34 
DSO C13 H13  SING N N 35 
DSO C14 C15  DOUB Y N 36 
DSO C14 N21  SING N N 37 
DSO C15 C16  SING Y N 38 
DSO C15 C20  SING Y N 39 
DSO C16 C17  SING Y N 40 
DSO C17 C18  DOUB Y N 41 
DSO C17 S36  SING N N 42 
DSO C18 C19  SING Y N 43 
DSO C18 H18  SING N N 44 
DSO C19 C20  DOUB Y N 45 
DSO C19 H19  SING N N 46 
DSO C20 H20  SING N N 47 
DSO N21 C22  SING N N 48 
DSO N21 C23  SING N N 49 
DSO C22 H221 SING N N 50 
DSO C22 H222 SING N N 51 
DSO C22 H223 SING N N 52 
DSO C23 H231 SING N N 53 
DSO C23 H232 SING N N 54 
DSO C23 H233 SING N N 55 
DSO C24 N25  SING N N 56 
DSO C24 O38  DOUB N N 57 
DSO N25 C26  SING N N 58 
DSO N25 H25  SING N N 59 
DSO C26 C27  SING N N 60 
DSO C26 H261 SING N N 61 
DSO C26 H262 SING N N 62 
DSO C27 C28  SING N N 63 
DSO C27 H271 SING N N 64 
DSO C27 H272 SING N N 65 
DSO C28 C29  SING N N 66 
DSO C28 H281 SING N N 67 
DSO C28 H282 SING N N 68 
DSO C29 C30  SING N N 69 
DSO C29 H291 SING N N 70 
DSO C29 H292 SING N N 71 
DSO C30 C31  SING N N 72 
DSO C30 H301 SING N N 73 
DSO C30 H302 SING N N 74 
DSO C31 C32  SING N N 75 
DSO C31 H311 SING N N 76 
DSO C31 H312 SING N N 77 
DSO C32 C33  SING N N 78 
DSO C32 H321 SING N N 79 
DSO C32 H322 SING N N 80 
DSO C33 N34  SING N N 81 
DSO C33 H331 SING N N 82 
DSO C33 H332 SING N N 83 
DSO N34 S36  SING N N 84 
DSO N34 H34  SING N N 85 
DSO O35 S36  DOUB N N 86 
DSO S36 O37  DOUB N N 87 
# 
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 
DSO SMILES           ACDLabs              10.04 O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)C35CC4CC(CC(C3)C4)C5 
DSO InChI            InChI                1.02b 
InChI=1/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-/f/h32H 
DSO InChIKey         InChI                1.02b FZFMMSSQQXCBGM-LJTQUWBUDJ 
DSO SMILES_CANONICAL CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4 
DSO SMILES           CACTVS               3.341 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4 
DSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4 
DSO SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4 
# 
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 
DSO "SYSTEMATIC NAME" ACDLabs              10.04 (3S,5S,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide 
DSO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[8-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]octyl]adamantane-1-carboxamide                                  
# 
