data_BXC # _chem_comp.id BXC _chem_comp.name "(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H50 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-08 _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 430.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXC _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 3MBV _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 BXC CAA CAA C 0 1 N N N 24.898 32.286 57.907 12.413 0.843 -1.917 CAA BXC 1 BXC CAB CAB C 0 1 N N N 24.651 30.816 58.306 12.536 0.330 -0.481 CAB BXC 2 BXC CAC CAC C 0 1 N N N 23.745 30.717 59.543 13.784 0.929 0.170 CAC BXC 3 BXC CAD CAD C 0 1 N N N 24.185 29.954 57.097 11.297 0.744 0.316 CAD BXC 4 BXC CAE CAE C 0 1 N N N 22.656 29.681 56.967 10.064 0.045 -0.259 CAE BXC 5 BXC CAF CAF C 0 1 N N N 22.060 30.262 55.663 8.825 0.458 0.538 CAF BXC 6 BXC CAG CAG C 0 1 N N R 21.283 29.260 54.763 7.591 -0.240 -0.038 CAG BXC 7 BXC CAH CAH C 0 1 N N N 21.486 27.795 55.166 7.719 -1.751 0.167 CAH BXC 8 BXC CAI CAI C 0 1 N N N 19.784 29.614 54.716 6.337 0.267 0.677 CAI BXC 9 BXC CAJ CAJ C 0 1 N N N 19.480 30.895 53.917 5.095 -0.337 0.019 CAJ BXC 10 BXC CAK CAK C 0 1 N N N 18.521 30.584 52.744 3.842 0.171 0.733 CAK BXC 11 BXC CAL CAL C 0 1 N N R 18.129 31.811 51.897 2.599 -0.433 0.075 CAL BXC 12 BXC CAM CAM C 0 1 N N N 18.549 33.149 52.514 2.598 -1.949 0.283 CAM BXC 13 BXC CAN CAN C 0 1 N N N 18.696 31.635 50.494 1.343 0.169 0.707 CAN BXC 14 BXC CAO CAO C 0 1 N N N 17.690 30.879 49.615 0.105 -0.340 -0.033 CAO BXC 15 BXC CAP CAP C 0 1 N N N 17.377 31.699 48.374 -1.151 0.262 0.599 CAP BXC 16 BXC CAQ CAQ C 0 1 N N R 16.310 31.048 47.515 -2.389 -0.247 -0.142 CAQ BXC 17 BXC CAR CAR C 0 1 N N N 15.235 32.081 47.183 -2.519 -1.758 0.061 CAR BXC 18 BXC CAS CAS C 0 1 N N N 17.011 30.484 46.272 -3.635 0.451 0.408 CAS BXC 19 BXC CAT CAT C 0 1 N N N 16.116 30.410 45.047 -4.857 0.035 -0.414 CAT BXC 20 BXC OAU OAU O 0 1 N N N 17.116 30.152 44.031 -6.021 0.687 0.099 OAU BXC 21 BXC CAV CAV C 0 1 N N S 16.569 29.861 42.734 -7.223 0.365 -0.602 CAV BXC 22 BXC OAW OAW O 0 1 N N N 15.799 30.979 42.234 -7.585 -0.991 -0.333 OAW BXC 23 BXC CAX CAX C 0 1 N N N 16.534 31.801 41.323 -8.766 -1.425 -1.009 CAX BXC 24 BXC CAY CAY C 0 1 N N R 16.602 30.930 40.074 -9.953 -0.569 -0.561 CAY BXC 25 BXC OAZ OAZ O 0 1 N N N 17.059 31.677 38.959 -10.168 -0.747 0.841 OAZ BXC 26 BXC CBA CBA C 0 1 N N R 17.485 29.694 40.294 -9.648 0.904 -0.849 CBA BXC 27 BXC OBB OBB O 0 1 N N N 18.758 29.896 39.708 -10.719 1.717 -0.367 OBB BXC 28 BXC CBC CBC C 0 1 N N R 17.676 29.314 41.786 -8.349 1.294 -0.138 CBC BXC 29 BXC OBD OBD O 0 1 N N N 19.010 29.627 42.252 -8.521 1.165 1.275 OBD BXC 30 BXC HAA HAA H 0 1 N N N 25.548 32.322 57.021 13.296 0.549 -2.484 HAA BXC 31 BXC HAAA HAAA H 0 0 N N N 23.937 32.770 57.676 11.524 0.417 -2.380 HAAA BXC 32 BXC HAAB HAAB H 0 0 N N N 25.384 32.815 58.740 12.333 1.930 -1.908 HAAB BXC 33 BXC HAB HAB H 0 1 N N N 25.612 30.375 58.610 12.616 -0.757 -0.489 HAB BXC 34 BXC HAC HAC H 0 1 N N N 23.589 29.659 59.800 13.704 2.016 0.178 HAC BXC 35 BXC HACA HACA H 0 0 N N N 24.222 31.233 60.389 13.872 0.563 1.193 HACA BXC 36 BXC HACB HACB H 0 0 N N N 22.775 31.188 59.325 14.667 0.635 -0.398 HACB BXC 37 BXC HAD HAD H 0 1 N N N 24.496 30.485 56.185 11.424 0.456 1.360 HAD BXC 38 BXC HADA HADA H 0 0 N N N 24.680 28.976 57.190 11.166 1.824 0.250 HADA BXC 39 BXC HAE HAE H 0 1 N N N 22.495 28.593 56.970 9.937 0.333 -1.303 HAE BXC 40 BXC HAEA HAEA H 0 0 N N N 22.145 30.147 57.822 10.194 -1.035 -0.193 HAEA BXC 41 BXC HAF HAF H 0 1 N N N 21.357 31.058 55.950 8.951 0.171 1.581 HAF BXC 42 BXC HAFA HAFA H 0 0 N N N 22.896 30.657 55.068 8.694 1.538 0.472 HAFA BXC 43 BXC HAG HAG H 0 1 N N N 21.707 29.362 53.753 7.515 -0.024 -1.104 HAG BXC 44 BXC HAH HAH H 0 1 N N N 20.910 27.145 54.490 7.795 -1.968 1.233 HAH BXC 45 BXC HAHA HAHA H 0 0 N N N 22.554 27.541 55.098 6.840 -2.249 -0.243 HAHA BXC 46 BXC HAHB HAHB H 0 0 N N N 21.139 27.648 56.200 8.612 -2.113 -0.342 HAHB BXC 47 BXC HAI HAI H 0 1 N N N 19.249 28.779 54.240 6.373 -0.027 1.725 HAI BXC 48 BXC HAIA HAIA H 0 0 N N N 19.435 29.763 55.748 6.294 1.354 0.606 HAIA BXC 49 BXC HAJ HAJ H 0 1 N N N 19.008 31.633 54.583 5.060 -0.042 -1.030 HAJ BXC 50 BXC HAJA HAJA H 0 0 N N N 20.420 31.302 53.517 5.139 -1.424 0.089 HAJA BXC 51 BXC HAK HAK H 0 1 N N N 19.022 29.863 52.081 3.877 -0.124 1.782 HAK BXC 52 BXC HAKA HAKA H 0 0 N N N 17.599 30.158 53.166 3.798 1.258 0.663 HAKA BXC 53 BXC HAL HAL H 0 1 N N N 17.031 31.858 51.859 2.610 -0.213 -0.992 HAL BXC 54 BXC HAM HAM H 0 1 N N N 18.236 33.972 51.855 2.587 -2.169 1.351 HAM BXC 55 BXC HAMA HAMA H 0 0 N N N 18.071 33.265 53.498 1.713 -2.380 -0.185 HAMA BXC 56 BXC HAMB HAMB H 0 0 N N N 19.642 33.171 52.633 3.493 -2.378 -0.167 HAMB BXC 57 BXC HAN HAN H 0 1 N N N 18.893 32.624 50.054 1.286 -0.125 1.755 HAN BXC 58 BXC HANA HANA H 0 0 N N N 19.634 31.062 50.549 1.387 1.256 0.638 HANA BXC 59 BXC HAO HAO H 0 1 N N N 18.121 29.912 49.315 0.162 -0.045 -1.081 HAO BXC 60 BXC HAOA HAOA H 0 0 N N N 16.764 30.709 50.183 0.061 -1.427 0.037 HAOA BXC 61 BXC HAP HAP H 0 1 N N N 17.018 32.690 48.689 -1.208 -0.032 1.647 HAP BXC 62 BXC HAPA HAPA H 0 0 N N N 18.296 31.798 47.778 -1.108 1.349 0.529 HAPA BXC 63 BXC HAQ HAQ H 0 1 N N N 15.799 30.222 48.031 -2.291 -0.030 -1.206 HAQ BXC 64 BXC HAR HAR H 0 1 N N N 14.458 31.615 46.560 -3.401 -2.121 -0.467 HAR BXC 65 BXC HARA HARA H 0 0 N N N 14.784 32.453 48.115 -1.632 -2.254 -0.331 HARA BXC 66 BXC HARB HARB H 0 0 N N N 15.689 32.920 46.635 -2.617 -1.975 1.124 HARB BXC 67 BXC HAS HAS H 0 1 N N N 17.862 31.138 46.034 -3.783 0.163 1.449 HAS BXC 68 BXC HASA HASA H 0 0 N N N 17.354 29.465 46.506 -3.505 1.531 0.345 HASA BXC 69 BXC HAT HAT H 0 1 N N N 15.361 29.613 45.116 -4.709 0.323 -1.455 HAT BXC 70 BXC HATA HATA H 0 0 N N N 15.556 31.340 44.870 -4.987 -1.045 -0.351 HATA BXC 71 BXC HAV HAV H 0 1 N N N 15.836 29.044 42.802 -7.065 0.494 -1.673 HAV BXC 72 BXC HAX HAX H 0 1 N N N 16.023 32.756 41.129 -8.628 -1.321 -2.085 HAX BXC 73 BXC HAXA HAXA H 0 0 N N N 17.535 32.045 41.708 -8.960 -2.470 -0.767 HAXA BXC 74 BXC HAY HAY H 0 1 N N N 15.581 30.579 39.863 -10.847 -0.871 -1.107 HAY BXC 75 BXC HOAZ HOAZ H 0 0 N N N 17.093 31.115 38.194 -10.362 -1.659 1.096 HOAZ BXC 76 BXC HBA HBA H 0 1 N N N 16.954 28.859 39.814 -9.535 1.049 -1.923 HBA BXC 77 BXC HOBB HOBB H 0 0 N N N 19.298 29.127 39.849 -11.576 1.520 -0.771 HOBB BXC 78 BXC HBC HBC H 0 1 N N N 17.558 28.221 41.827 -8.095 2.325 -0.382 HBC BXC 79 BXC HOBD HOBD H 0 0 N N N 19.649 29.274 41.644 -7.734 1.392 1.790 HOBD BXC 80 # 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 BXC CAA CAB SING N N 1 BXC CAB CAC SING N N 2 BXC CAB CAD SING N N 3 BXC CAD CAE SING N N 4 BXC CAE CAF SING N N 5 BXC CAF CAG SING N N 6 BXC CAG CAH SING N N 7 BXC CAG CAI SING N N 8 BXC CAI CAJ SING N N 9 BXC CAJ CAK SING N N 10 BXC CAK CAL SING N N 11 BXC CAL CAM SING N N 12 BXC CAL CAN SING N N 13 BXC CAN CAO SING N N 14 BXC CAO CAP SING N N 15 BXC CAP CAQ SING N N 16 BXC CAQ CAR SING N N 17 BXC CAQ CAS SING N N 18 BXC CAS CAT SING N N 19 BXC CAT OAU SING N N 20 BXC OAU CAV SING N N 21 BXC CAV OAW SING N N 22 BXC CAV CBC SING N N 23 BXC OAW CAX SING N N 24 BXC CAX CAY SING N N 25 BXC CAY OAZ SING N N 26 BXC CAY CBA SING N N 27 BXC CBA OBB SING N N 28 BXC CBA CBC SING N N 29 BXC CBC OBD SING N N 30 BXC CAA HAA SING N N 31 BXC CAA HAAA SING N N 32 BXC CAA HAAB SING N N 33 BXC CAB HAB SING N N 34 BXC CAC HAC SING N N 35 BXC CAC HACA SING N N 36 BXC CAC HACB SING N N 37 BXC CAD HAD SING N N 38 BXC CAD HADA SING N N 39 BXC CAE HAE SING N N 40 BXC CAE HAEA SING N N 41 BXC CAF HAF SING N N 42 BXC CAF HAFA SING N N 43 BXC CAG HAG SING N N 44 BXC CAH HAH SING N N 45 BXC CAH HAHA SING N N 46 BXC CAH HAHB SING N N 47 BXC CAI HAI SING N N 48 BXC CAI HAIA SING N N 49 BXC CAJ HAJ SING N N 50 BXC CAJ HAJA SING N N 51 BXC CAK HAK SING N N 52 BXC CAK HAKA SING N N 53 BXC CAL HAL SING N N 54 BXC CAM HAM SING N N 55 BXC CAM HAMA SING N N 56 BXC CAM HAMB SING N N 57 BXC CAN HAN SING N N 58 BXC CAN HANA SING N N 59 BXC CAO HAO SING N N 60 BXC CAO HAOA SING N N 61 BXC CAP HAP SING N N 62 BXC CAP HAPA SING N N 63 BXC CAQ HAQ SING N N 64 BXC CAR HAR SING N N 65 BXC CAR HARA SING N N 66 BXC CAR HARB SING N N 67 BXC CAS HAS SING N N 68 BXC CAS HASA SING N N 69 BXC CAT HAT SING N N 70 BXC CAT HATA SING N N 71 BXC CAV HAV SING N N 72 BXC CAX HAX SING N N 73 BXC CAX HAXA SING N N 74 BXC CAY HAY SING N N 75 BXC OAZ HOAZ SING N N 76 BXC CBA HBA SING N N 77 BXC OBB HOBB SING N N 78 BXC CBC HBC SING N N 79 BXC OBD HOBD SING N N 80 # 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 BXC SMILES ACDLabs 12.01 "O(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C1OCC(O)C(O)C1O" BXC SMILES_CANONICAL CACTVS 3.370 "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O" BXC SMILES CACTVS 3.370 "CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH]1OC[CH](O)[CH](O)[CH]1O" BXC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCO[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O" BXC SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC1C(C(C(CO1)O)O)O" BXC InChI InChI 1.03 "InChI=1S/C25H50O5/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-29-25-24(28)23(27)22(26)17-30-25/h18-28H,6-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25+/m1/s1" BXC InChIKey InChI 1.03 ZSTFWXWLAGSUTP-RJQIIPCNSA-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 BXC "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside" BXC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R,4R,5R)-2-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]oxane-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BXC "Create component" 2010-04-08 RCSB BXC "Modify descriptor" 2011-06-04 RCSB #