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 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 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 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" PXI InChI InChI 1.03 "InChI=1S/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 1.03 DZGHWPQKGWXOHD-OYZFACIPSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PXI "Create component" 2005-11-09 EBI PXI "Modify descriptor" 2011-06-04 RCSB #