data_POF
# 
_chem_comp.id                                    POF 
_chem_comp.name                                  "(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 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                     2008-02-12 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                        469.553 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POF 
_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        3C7P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
POF O1   O1   O 0 1 N N N -4.680 1.493  17.280 6.257  0.793  1.022  O1   POF 1  
POF O3   O3   O 0 1 N N N -4.933 1.287  14.872 6.199  0.022  -1.205 O3   POF 2  
POF O4   O4   O 0 1 N N N -3.450 12.488 13.715 -4.408 2.439  0.967  O4   POF 3  
POF O2   O2   O 0 1 N N N -6.922 1.418  16.244 8.343  0.377  -0.290 O2   POF 4  
POF C1   C1   C 0 1 Y N N -4.376 2.574  14.635 4.860  -0.102 -1.010 C1   POF 5  
POF C2   C2   C 0 1 Y N N -5.171 3.734  14.571 4.071  1.026  -0.863 C2   POF 6  
POF N1   N1   N 0 1 N N N -5.576 -0.613 16.469 7.063  -1.510 0.654  N1   POF 7  
POF C3   C3   C 0 1 Y N N -4.551 4.993  14.337 2.702  0.910  -0.664 C3   POF 8  
POF C4   C4   C 0 1 Y N N -3.117 5.078  14.167 2.125  -0.343 -0.622 C4   POF 9  
POF C5   C5   C 0 1 Y N N -2.367 3.867  14.242 2.917  -1.474 -0.764 C5   POF 10 
POF S1   S1   S 0 1 N N N -5.577 0.949  16.316 7.013  0.043  0.082  S1   POF 11 
POF C6   C6   C 0 1 Y N N -2.987 2.625  14.474 4.276  -1.360 -0.963 C6   POF 12 
POF C7   C7   C 0 1 N N N -5.418 6.234  14.278 1.911  2.179  -0.488 C7   POF 13 
POF C8   C8   C 0 1 N N N -4.614 7.540  14.480 0.414  1.927  -0.667 C8   POF 14 
POF C9   C9   C 0 1 N N R -3.418 7.580  13.520 0.027  0.720  0.188  C9   POF 15 
POF C10  C10  C 0 1 N N S -2.414 6.439  13.922 0.646  -0.529 -0.440 C10  POF 16 
POF C11  C11  C 0 1 N N S -2.640 8.941  13.540 -1.488 0.544  0.236  C11  POF 17 
POF C12  C12  C 0 1 N N S -1.439 8.948  12.497 -1.808 -0.666 1.125  C12  POF 18 
POF C13  C13  C 0 1 N N N -0.522 7.713  12.759 -1.181 -1.923 0.527  C13  POF 19 
POF C14  C14  C 0 1 N N N -1.291 6.377  12.857 0.339  -1.744 0.431  C14  POF 20 
POF C15  C15  C 0 1 N N N -1.951 8.904  11.014 -1.236 -0.431 2.525  C15  POF 21 
POF C16  C16  C 0 1 N N N -3.549 10.182 13.273 -2.155 1.779  0.846  C16  POF 22 
POF C17  C17  C 0 1 N N N -2.809 11.495 13.362 -3.630 1.510  0.999  C17  POF 23 
POF N2   N2   N 0 1 N N N -1.375 11.506 13.033 -4.101 0.265  1.169  N2   POF 24 
POF C18  C18  C 0 1 N N N -0.657 10.272 12.610 -3.301 -0.813 1.227  C18  POF 25 
POF O5   O5   O 0 1 N N N 0.559  10.280 12.339 -3.788 -1.915 1.362  O5   POF 26 
POF C19  C19  C 0 1 N N N -0.598 12.819 13.127 -5.548 0.074  1.298  C19  POF 27 
POF C20  C20  C 0 1 Y N N -0.130 13.215 14.461 -6.149 -0.145 -0.066 C20  POF 28 
POF C21  C21  C 0 1 Y N N 0.738  12.435 15.233 -6.263 -1.425 -0.586 C21  POF 29 
POF C22  C22  C 0 1 Y N N 1.188  12.869 16.570 -6.823 -1.579 -1.845 C22  POF 30 
POF C23  C23  C 0 1 Y N N 0.728  14.081 17.052 -7.246 -0.459 -2.535 C23  POF 31 
POF N3   N3   N 0 1 Y N N -0.090 14.809 16.317 -7.122 0.744  -2.009 N3   POF 32 
POF C24  C24  C 0 1 Y N N -0.546 14.430 15.030 -6.599 0.928  -0.812 C24  POF 33 
POF H2   H2   H 0 1 N N N -6.241 3.669  14.698 4.525  2.005  -0.904 H2   POF 34 
POF HN1  HN1  H 0 1 N N N -5.576 -1.037 15.563 6.701  -1.716 1.531  HN1  POF 35 
POF HN1A HN1A H 0 0 N N N -4.759 -0.898 16.971 7.454  -2.214 0.113  HN1A POF 36 
POF H5   H5   H 0 1 N N N -1.295 3.904  14.117 2.463  -2.453 -0.722 H5   POF 37 
POF H6   H6   H 0 1 N N N -2.397 1.722  14.527 4.885  -2.245 -1.077 H6   POF 38 
POF H7   H7   H 0 1 N N N -5.900 6.273  13.290 2.090  2.576  0.511  H7   POF 39 
POF H7A  H7A  H 0 1 N N N -6.151 6.166  15.095 2.241  2.910  -1.227 H7A  POF 40 
POF H8   H8   H 0 1 N N N -5.267 8.402  14.281 -0.147 2.803  -0.342 H8   POF 41 
POF H8A  H8A  H 0 1 N N N -4.245 7.578  15.516 0.199  1.720  -1.715 H8A  POF 42 
POF H9   H9   H 0 1 N N N -3.821 7.448  12.505 0.414  0.851  1.198  H9   POF 43 
POF H10  H10  H 0 1 N N N -1.959 6.676  14.895 0.191  -0.691 -1.417 H10  POF 44 
POF H11  H11  H 0 1 N N N -2.246 9.025  14.563 -1.869 0.370  -0.770 H11  POF 45 
POF H13  H13  H 0 1 N N N 0.192  7.635  11.926 -1.406 -2.779 1.164  H13  POF 46 
POF H13A H13A H 0 0 N N N -0.031 7.875  13.730 -1.590 -2.094 -0.468 H13A POF 47 
POF H14  H14  H 0 1 N N N -0.584 5.582  13.135 0.783  -2.634 -0.016 H14  POF 48 
POF H14A H14A H 0 0 N N N -1.754 6.174  11.880 0.752  -1.591 1.428  H14A POF 49 
POF H15  H15  H 0 1 N N N -3.051 8.894  11.005 -1.683 0.466  2.954  H15  POF 50 
POF H15A H15A H 0 0 N N N -1.589 9.792  10.475 -1.462 -1.289 3.158  H15A POF 51 
POF H15B H15B H 0 0 N N N -1.572 7.996  10.522 -0.156 -0.302 2.459  H15B POF 52 
POF H16  H16  H 0 1 N N N -3.966 10.091 12.259 -1.718 1.985  1.823  H16  POF 53 
POF H16A H16A H 0 0 N N N -4.328 10.191 14.050 -2.006 2.636  0.190  H16A POF 54 
POF H19  H19  H 0 1 N N N 0.292  12.715 12.489 -5.745 -0.795 1.926  H19  POF 55 
POF H19A H19A H 0 0 N N N -1.307 13.602 12.821 -5.992 0.959  1.754  H19A POF 56 
POF H21  H21  H 0 1 N N N 1.088  11.491 14.841 -5.923 -2.282 -0.023 H21  POF 57 
POF H22  H22  H 0 1 N N N 1.858  12.257 17.156 -6.927 -2.562 -2.281 H22  POF 58 
POF H23  H23  H 0 1 N N N 1.037  14.430 18.026 -7.684 -0.570 -3.516 H23  POF 59 
POF H24  H24  H 0 1 N N N -1.216 15.078 14.484 -6.518 1.928  -0.413 H24  POF 60 
# 
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 
POF O1  S1   DOUB N N 1  
POF O3  C1   SING N N 2  
POF O3  S1   SING N N 3  
POF O4  C17  DOUB N N 4  
POF O2  S1   DOUB N N 5  
POF C1  C2   DOUB Y N 6  
POF C1  C6   SING Y N 7  
POF C2  C3   SING Y N 8  
POF N1  S1   SING N N 9  
POF C3  C4   DOUB N N 10 
POF C3  C7   SING N N 11 
POF C4  C5   SING N N 12 
POF C4  C10  SING Y N 13 
POF C5  C6   DOUB N N 14 
POF C7  C8   SING Y N 15 
POF C8  C9   SING N N 16 
POF C9  C10  SING Y N 17 
POF C9  C11  SING N N 18 
POF C10 C14  SING N N 19 
POF C11 C12  SING N N 20 
POF C11 C16  SING N N 21 
POF C12 C13  SING N N 22 
POF C12 C15  SING N N 23 
POF C12 C18  SING N N 24 
POF C13 C14  SING N N 25 
POF C16 C17  SING N N 26 
POF C17 N2   SING N N 27 
POF N2  C18  SING N N 28 
POF N2  C19  SING N N 29 
POF C18 O5   DOUB N N 30 
POF C19 C20  SING N N 31 
POF C20 C21  DOUB N N 32 
POF C20 C24  SING N N 33 
POF C21 C22  SING N N 34 
POF C22 C23  DOUB N N 35 
POF C23 N3   SING N N 36 
POF N3  C24  DOUB N N 37 
POF C2  H2   SING N N 38 
POF N1  HN1  SING N N 39 
POF N1  HN1A SING N N 40 
POF C5  H5   SING N N 41 
POF C6  H6   SING N N 42 
POF C7  H7   SING N N 43 
POF C7  H7A  SING N N 44 
POF C8  H8   SING N N 45 
POF C8  H8A  SING N N 46 
POF C9  H9   SING N N 47 
POF C10 H10  SING N N 48 
POF C11 H11  SING N N 49 
POF C13 H13  SING N N 50 
POF C13 H13A SING N N 51 
POF C14 H14  SING N N 52 
POF C14 H14A SING N N 53 
POF C15 H15  SING N N 54 
POF C15 H15A SING Y N 55 
POF C15 H15B SING Y N 56 
POF C16 H16  SING Y N 57 
POF C16 H16A SING N N 58 
POF C19 H19  SING Y N 59 
POF C19 H19A SING N N 60 
POF C21 H21  SING Y N 61 
POF C22 H22  SING N N 62 
POF C23 H23  SING Y N 63 
POF C24 H24  SING N N 64 
# 
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 
POF SMILES           ACDLabs              10.04 O=S(=O)(Oc1cc3c(cc1)C2CCC4(C(=O)N(C(=O)CC4C2CC3)Cc5cccnc5)C)N 
POF InChI            InChI                1.02b 
InChI=1/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1/f/h25H2 
POF InChIKey         InChI                1.02b LSJKARAMQNGZDF-JAYWEBAODZ 
POF SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O[S](N)(=O)=O)ccc34)[C@@H]1CC(=O)N(Cc5cccnc5)C2=O 
POF SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CCc4cc(O[S](N)(=O)=O)ccc34)[CH]1CC(=O)N(Cc5cccnc5)C2=O 
POF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC(=O)N(C2=O)Cc5cccnc5)OS(=O)(=O)N 
POF SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CC(=O)N(C2=O)Cc5cccnc5)OS(=O)(=O)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 
POF "SYSTEMATIC NAME" ACDLabs              10.04 "(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate" 
POF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[6,5-f]isoquinolin-8-yl] sulfamate"           
# 
