data_PXI
# 
_chem_comp.id                                    PXI 
_chem_comp.name                                  4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H43 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-09 
_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                        453.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PXI 
_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        2C6H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PXI C1   C1   C 0 1 N N N -23.056 33.196 63.527 4.713  2.909  -0.745 C1   PXI 1  
PXI C2   C2   C 0 1 N N N -22.219 33.491 62.280 4.568  2.076  0.530  C2   PXI 2  
PXI C3   C3   C 0 1 N N R -23.086 34.107 61.109 3.102  1.676  0.715  C3   PXI 3  
PXI O1   O1   O 0 1 N N N -23.747 35.368 61.492 2.707  0.781  -0.352 O1   PXI 4  
PXI C4   C4   C 0 1 N N N -25.070 35.618 61.704 1.777  1.124  -1.253 C4   PXI 5  
PXI O2   O2   O 0 1 N N N -25.925 34.781 61.602 1.336  2.245  -1.308 O2   PXI 6  
PXI C5   C5   C 0 1 N N R -25.319 37.044 62.043 1.253  0.069  -2.202 C5   PXI 7  
PXI C6   C6   C 0 1 N N N -25.437 37.111 63.600 0.298  0.728  -3.206 C6   PXI 8  
PXI C7   C7   C 0 1 N N S -26.652 37.675 61.440 0.478  -0.968 -1.388 C7   PXI 9  
PXI O3   O3   O 0 1 N N N -26.513 39.056 61.966 -0.923 -0.823 -1.657 O3   PXI 10 
PXI C8   C8   C 0 1 N N R -27.571 40.028 62.064 -1.493 -0.153 -0.530 C8   PXI 11 
PXI O4   O4   O 0 1 N N N -28.880 39.602 61.635 -1.083 1.213  -0.534 O4   PXI 12 
PXI C9   C9   C 0 1 N N S -29.885 40.686 61.752 -1.518 1.798  0.691  C9   PXI 13 
PXI C10  C10  C 0 1 N N N -31.229 40.160 61.277 -0.938 3.208  0.816  C10  PXI 14 
PXI C11  C11  C 0 1 N N N -30.046 41.170 63.212 -3.047 1.874  0.715  C11  PXI 15 
PXI C12  C12  C 0 1 N N R -28.667 41.711 63.703 -3.619 0.455  0.623  C12  PXI 16 
PXI N1   N1   N 0 1 N N N -28.604 42.255 65.109 -5.081 0.521  0.491  N1   PXI 17 
PXI C13  C13  C 0 1 N N N -28.086 43.629 64.962 -5.598 1.011  1.775  C13  PXI 18 
PXI C14  C14  C 0 1 N N N -29.907 42.374 65.793 -5.368 1.561  -0.505 C14  PXI 19 
PXI C15  C15  C 0 1 N N S -27.555 40.571 63.522 -3.019 -0.235 -0.607 C15  PXI 20 
PXI O5   O5   O 0 1 N N N -26.248 41.078 63.826 -3.423 -1.606 -0.631 O5   PXI 21 
PXI C16  C16  C 0 1 N N S -26.678 37.686 59.806 0.904  -2.396 -1.706 C16  PXI 22 
PXI C17  C17  C 0 1 N N N -28.012 38.021 59.178 2.418  -2.572 -1.648 C17  PXI 23 
PXI C18  C18  C 0 1 N N N -25.569 38.600 59.221 0.216  -3.371 -0.749 C18  PXI 24 
PXI C19  C19  C 0 1 N N S -24.553 38.085 58.135 0.875  -3.405 0.624  C19  PXI 25 
PXI C20  C20  C 0 1 N N N -24.599 38.960 56.891 0.166  -4.467 1.484  C20  PXI 26 
PXI C21  C21  C 0 1 N N N -24.761 36.546 57.723 0.743  -2.073 1.317  C21  PXI 27 
PXI O6   O6   O 0 1 N N N -25.507 36.228 56.802 -0.315 -1.750 1.814  O6   PXI 28 
PXI C22  C22  C 0 1 N N N -24.100 35.477 58.457 1.891  -1.165 1.382  C22  PXI 29 
PXI C23  C23  C 0 1 N N N -22.862 35.558 58.928 1.783  0.009  2.001  C23  PXI 30 
PXI C24  C24  C 0 1 N N R -22.227 34.425 59.763 2.940  0.968  2.064  C24  PXI 31 
PXI C25  C25  C 0 1 N N N -20.817 34.958 60.061 4.228  0.218  2.409  C25  PXI 32 
PXI H1C1 1H1C H 0 0 N N N -23.590 32.244 63.393 4.386  2.320  -1.602 H1C1 PXI 33 
PXI H1C2 2H1C H 0 0 N N N -23.783 34.007 63.680 4.099  3.806  -0.665 H1C2 PXI 34 
PXI H1C3 3H1C H 0 0 N N N -22.396 33.125 64.404 5.757  3.193  -0.877 H1C3 PXI 35 
PXI H2C1 1H2C H 0 0 N N N -21.795 32.540 61.924 5.182  1.179  0.450  H2C1 PXI 36 
PXI H2C2 2H2C H 0 0 N N N -21.432 34.211 62.549 4.895  2.665  1.387  H2C2 PXI 37 
PXI H3   H3   H 0 1 N N N -23.830 33.323 60.904 2.483  2.574  0.705  H3   PXI 38 
PXI H5   H5   H 0 1 N N N -24.490 37.623 61.609 2.079  -0.370 -2.744 H5   PXI 39 
PXI H6C1 1H6C H 0 0 N N N -25.985 36.229 63.964 0.820  1.528  -3.732 H6C1 PXI 40 
PXI H6C2 2H6C H 0 0 N N N -25.979 38.024 63.888 -0.044 -0.017 -3.925 H6C2 PXI 41 
PXI H6C3 3H6C H 0 0 N N N -24.431 37.127 64.044 -0.559 1.141  -2.675 H6C3 PXI 42 
PXI H7   H7   H 0 1 N N N -27.570 37.132 61.708 0.639  -0.762 -0.329 H7   PXI 43 
PXI H8   H8   H 0 1 N N N -27.363 40.823 61.333 -1.150 -0.631 0.387  H8   PXI 44 
PXI H9   H9   H 0 1 N N N -29.541 41.533 61.140 -1.173 1.189  1.527  H9   PXI 45 
PXI H101 1H10 H 0 0 N N N -31.087 39.190 60.777 -1.281 3.818  -0.020 H101 PXI 46 
PXI H102 2H10 H 0 0 N N N -31.674 40.876 60.570 -1.271 3.656  1.753  H102 PXI 47 
PXI H103 3H10 H 0 0 N N N -31.899 40.033 62.140 0.151  3.156  0.805  H103 PXI 48 
PXI H111 1H11 H 0 0 N N N -30.376 40.339 63.852 -3.374 2.340  1.645  H111 PXI 49 
PXI H112 2H11 H 0 0 N N N -30.800 41.970 63.260 -3.396 2.464  -0.133 H112 PXI 50 
PXI H12  H12  H 0 1 N N N -28.480 42.589 63.068 -3.357 -0.104 1.521  H12  PXI 51 
PXI H131 1H13 H 0 0 N N N -28.799 44.229 64.376 -6.685 1.078  1.727  H131 PXI 52 
PXI H132 2H13 H 0 0 N N N -27.116 43.602 64.443 -5.311 0.323  2.570  H132 PXI 53 
PXI H133 3H13 H 0 0 N N N -27.957 44.081 65.956 -5.183 1.998  1.982  H133 PXI 54 
PXI H141 1H14 H 0 0 N N N -30.535 41.508 65.537 -4.788 1.370  -1.408 H141 PXI 55 
PXI H142 2H14 H 0 0 N N N -30.407 43.299 65.470 -6.431 1.549  -0.747 H142 PXI 56 
PXI H143 3H14 H 0 0 N N N -29.749 42.404 66.881 -5.099 2.536  -0.100 H143 PXI 57 
PXI H15  H15  H 0 1 N N N -27.791 39.755 64.220 -3.367 0.264  -1.512 H15  PXI 58 
PXI HA   HA   H 0 1 N N N -25.756 41.190 63.021 -3.025 -2.001 -1.419 HA   PXI 59 
PXI H16  H16  H 0 1 N N N -26.480 36.638 59.536 0.574  -2.636 -2.727 H16  PXI 60 
PXI H171 1H17 H 0 0 N N N -28.295 37.226 58.472 2.775  -2.327 -0.647 H171 PXI 61 
PXI H172 2H17 H 0 0 N N N -27.934 38.978 58.641 2.673  -3.606 -1.881 H172 PXI 62 
PXI H173 3H17 H 0 0 N N N -28.778 38.102 59.964 2.889  -1.909 -2.374 H173 PXI 63 
PXI H181 1H18 H 0 0 N N N -24.920 38.777 60.091 -0.833 -3.074 -0.633 H181 PXI 64 
PXI H182 2H18 H 0 0 N N N -26.099 39.442 58.752 0.235  -4.375 -1.185 H182 PXI 65 
PXI H19  H19  H 0 1 N N N -23.562 38.153 58.607 1.923  -3.683 0.559  H19  PXI 66 
PXI H201 1H20 H 0 0 N N N -25.508 38.731 56.315 0.257  -5.442 1.006  H201 PXI 67 
PXI H202 2H20 H 0 0 N N N -23.712 38.762 56.271 0.628  -4.502 2.471  H202 PXI 68 
PXI H203 3H20 H 0 0 N N N -24.610 40.019 57.187 -0.888 -4.209 1.585  H203 PXI 69 
PXI H22  H22  H 0 1 N N N -24.650 34.563 58.629 2.815  -1.451 0.906  H22  PXI 70 
PXI H23  H23  H 0 1 N N N -22.280 36.444 58.721 0.846  0.281  2.470  H23  PXI 71 
PXI H24  H24  H 0 1 N N N -22.204 33.458 59.239 2.747  1.716  2.838  H24  PXI 72 
PXI H251 1H25 H 0 0 N N N -20.283 34.243 60.704 4.428  -0.533 1.645  H251 PXI 73 
PXI H252 2H25 H 0 0 N N N -20.893 35.928 60.575 5.059  0.923  2.452  H252 PXI 74 
PXI H253 3H25 H 0 0 N N N -20.266 35.085 59.118 4.116  -0.270 3.377  H253 PXI 75 
# 
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 
PXI C1  C2   SING N N 1  
PXI C1  H1C1 SING N N 2  
PXI C1  H1C2 SING N N 3  
PXI C1  H1C3 SING N N 4  
PXI C2  C3   SING N N 5  
PXI C2  H2C1 SING N N 6  
PXI C2  H2C2 SING N N 7  
PXI C3  O1   SING N N 8  
PXI C3  C24  SING N N 9  
PXI C3  H3   SING N N 10 
PXI O1  C4   SING N N 11 
PXI C4  O2   DOUB N N 12 
PXI C4  C5   SING N N 13 
PXI C5  C6   SING N N 14 
PXI C5  C7   SING N N 15 
PXI C5  H5   SING N N 16 
PXI C6  H6C1 SING N N 17 
PXI C6  H6C2 SING N N 18 
PXI C6  H6C3 SING N N 19 
PXI C7  O3   SING N N 20 
PXI C7  C16  SING N N 21 
PXI C7  H7   SING N N 22 
PXI O3  C8   SING N N 23 
PXI C8  O4   SING N N 24 
PXI C8  C15  SING N N 25 
PXI C8  H8   SING N N 26 
PXI O4  C9   SING N N 27 
PXI C9  C10  SING N N 28 
PXI C9  C11  SING N N 29 
PXI C9  H9   SING N N 30 
PXI C10 H101 SING N N 31 
PXI C10 H102 SING N N 32 
PXI C10 H103 SING N N 33 
PXI C11 C12  SING N N 34 
PXI C11 H111 SING N N 35 
PXI C11 H112 SING N N 36 
PXI C12 N1   SING N N 37 
PXI C12 C15  SING N N 38 
PXI C12 H12  SING N N 39 
PXI N1  C13  SING N N 40 
PXI N1  C14  SING N N 41 
PXI C13 H131 SING N N 42 
PXI C13 H132 SING N N 43 
PXI C13 H133 SING N N 44 
PXI C14 H141 SING N N 45 
PXI C14 H142 SING N N 46 
PXI C14 H143 SING N N 47 
PXI C15 O5   SING N N 48 
PXI C15 H15  SING N N 49 
PXI O5  HA   SING N N 50 
PXI C16 C17  SING N N 51 
PXI C16 C18  SING N N 52 
PXI C16 H16  SING N N 53 
PXI C17 H171 SING N N 54 
PXI C17 H172 SING N N 55 
PXI C17 H173 SING N N 56 
PXI C18 C19  SING N N 57 
PXI C18 H181 SING N N 58 
PXI C18 H182 SING N N 59 
PXI C19 C20  SING N N 60 
PXI C19 C21  SING N N 61 
PXI C19 H19  SING N N 62 
PXI C20 H201 SING N N 63 
PXI C20 H202 SING N N 64 
PXI C20 H203 SING N N 65 
PXI C21 O6   DOUB N N 66 
PXI C21 C22  SING N N 67 
PXI C22 C23  DOUB N E 68 
PXI C22 H22  SING N N 69 
PXI C23 C24  SING N N 70 
PXI C23 H23  SING N N 71 
PXI C24 C25  SING N N 72 
PXI C24 H24  SING N N 73 
PXI C25 H251 SING N N 74 
PXI C25 H252 SING N N 75 
PXI C25 H253 SING N N 76 
# 
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 
PXI SMILES           ACDLabs              10.04 O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC1OC(CC(N(C)C)C1O)C)C2C)C)C 
PXI InChI            InChI                1.02b 
InChI=1/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16+,17+,18-,19-,21-,22+,23+,25-/m1/s1 
PXI InChIKey         InChI                1.02b DZGHWPQKGWXOHD-OYZFACIPBY 
PXI SMILES_CANONICAL CACTVS               3.341 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H](C)C[C@H](C)C(=O)\C=C\[C@H]1C 
PXI SMILES           CACTVS               3.341 CC[CH]1OC(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C 
PXI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1[C@@H](\C=C\C(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C 
PXI SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C 
# 
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 
PXI "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4S,5S,7S,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-L-xylo-hexopyranoside"    
PXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,4S,5S,7S,9E,11R,12R)-4-[(2R,3S,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione 
# 
