data_CA7 # _chem_comp.id CA7 _chem_comp.name "7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H46 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-20 _chem_comp.pdbx_modified_date 2011-07-29 _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 522.626 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CA7 _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 3RKO _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 CA7 C1 C1 C 0 1 N N R 3.280 -10.295 -39.959 -5.834 0.769 -0.432 C1 CA7 1 CA7 O1 O1 O 0 1 N N N 1.860 -10.303 -40.139 -4.747 0.528 0.465 O1 CA7 2 CA7 C2 C2 C 0 1 N N R 3.613 -9.026 -39.150 -7.138 0.872 0.363 C2 CA7 3 CA7 O2 O2 O 0 1 N N N 2.929 -9.073 -37.880 -7.024 1.912 1.336 O2 CA7 4 CA7 C3 C3 C 0 1 N N S 3.206 -7.748 -39.878 -7.405 -0.461 1.068 C3 CA7 5 CA7 O3 O3 O 0 1 N N N 3.580 -6.628 -39.071 -8.657 -0.398 1.752 O3 CA7 6 CA7 C4 C4 C 0 1 N N S 3.939 -7.706 -41.183 -7.448 -1.579 0.022 C4 CA7 7 CA7 O4 O4 O 0 1 N N N 3.528 -6.558 -41.917 -7.625 -2.838 0.675 O4 CA7 8 CA7 C5 C5 C 0 1 N N R 3.499 -8.908 -41.989 -6.131 -1.588 -0.760 C5 CA7 9 CA7 O5 O5 O 0 1 N N N 3.886 -10.124 -41.283 -5.930 -0.309 -1.365 O5 CA7 10 CA7 C6 C6 C 0 1 N N N 4.088 -8.718 -43.360 -6.190 -2.663 -1.847 C6 CA7 11 CA7 O6 O6 O 0 1 N N N 5.502 -8.693 -43.311 -4.922 -2.751 -2.499 O6 CA7 12 CA7 OAB OAB O 0 1 N N N -0.623 -13.427 -38.023 -1.899 -2.401 1.332 OAB CA7 13 CA7 OAF OAF O 0 1 N N N 1.929 -13.796 -43.642 -1.213 3.674 -0.521 OAF CA7 14 CA7 OAG OAG O 0 1 N N N 2.036 -11.172 -43.074 -3.959 2.945 -0.847 OAG CA7 15 CA7 CAH CAH C 0 1 N N N -2.500 -19.277 -42.289 5.410 0.355 -0.261 CAH CA7 16 CA7 CAI CAI C 0 1 N N N -2.133 -18.102 -41.374 4.052 0.189 0.426 CAI CA7 17 CA7 CAJ CAJ C 0 1 N N N -1.256 -20.165 -42.448 6.476 -0.412 0.525 CAJ CA7 18 CA7 CAK CAK C 0 1 N N N -2.363 -26.605 -43.777 13.082 -0.077 0.029 CAK CA7 19 CA7 CAL CAL C 0 1 N N N -1.025 -17.276 -42.038 2.986 0.955 -0.360 CAL CA7 20 CA7 CAM CAM C 0 1 N N N -1.415 -21.412 -43.346 7.833 -0.245 -0.161 CAM CA7 21 CA7 CAN CAN C 0 1 N N N -3.727 -25.888 -44.023 12.655 -1.545 -0.036 CAN CA7 22 CA7 CAO CAO C 0 1 N N N -1.226 -25.709 -44.274 12.041 0.789 -0.683 CAO CA7 23 CA7 CAP CAP C 0 1 N N N -0.507 -16.130 -41.152 1.629 0.789 0.326 CAP CA7 24 CA7 CAR CAR C 0 1 N N N -0.326 -12.264 -38.809 -2.801 -1.628 0.537 CAR CA7 25 CA7 CAS CAS C 0 1 N N N -2.557 -22.353 -42.878 8.899 -1.012 0.624 CAS CA7 26 CA7 CAT CAT C 0 1 N N N -3.716 -24.595 -43.200 11.297 -1.711 0.650 CAT CA7 27 CA7 CAU CAU C 0 1 N N N -1.231 -24.397 -43.463 10.684 0.623 0.003 CAU CA7 28 CA7 OAV OAV O 0 1 N N N 0.276 -13.714 -40.507 -1.134 0.061 0.082 OAV CA7 29 CA7 OAX OAX O 0 1 N N N 0.434 -15.434 -42.035 0.633 1.505 -0.407 OAX CA7 30 CA7 CAZ CAZ C 0 1 N N N -2.533 -23.662 -43.686 10.256 -0.845 -0.062 CAZ CA7 31 CA7 CBB CBB C 0 1 N N R 0.824 -12.596 -39.767 -2.432 -0.147 0.641 CBB CA7 32 CA7 CBF CBF C 0 1 N N R 1.267 -13.294 -42.479 -1.633 2.314 -0.637 CBF CA7 33 CA7 CBG CBG C 0 1 N N R 2.020 -12.080 -41.984 -3.048 2.165 -0.070 CBG CA7 34 CA7 CBH CBH C 0 1 N N R 1.169 -14.363 -41.419 -0.678 1.414 0.152 CBH CA7 35 CA7 CBJ CBJ C 0 1 N N S 1.283 -11.496 -40.762 -3.457 0.690 -0.128 CBJ CA7 36 CA7 H1 H1 H 0 1 N N N 3.636 -11.211 -39.465 -5.661 1.701 -0.970 H1 CA7 37 CA7 H2 H2 H 0 1 N N N 4.704 -9.005 -39.011 -7.961 1.097 -0.316 H2 CA7 38 CA7 HO2 HO2 H 0 1 N N N 3.134 -8.291 -37.381 -6.850 2.786 0.959 HO2 CA7 39 CA7 H3 H3 H 0 1 N N N 2.121 -7.720 -40.059 -6.607 -0.661 1.784 H3 CA7 40 CA7 HO3 HO3 H 0 1 N N N 3.333 -5.823 -39.511 -8.703 0.294 2.426 HO3 CA7 41 CA7 H4 H4 H 0 1 N N N 5.024 -7.690 -41.003 -8.277 -1.405 -0.664 H4 CA7 42 CA7 HO4 HO4 H 0 1 N N N 3.992 -6.529 -42.746 -8.439 -2.901 1.193 HO4 CA7 43 CA7 H5 H5 H 0 1 N N N 2.410 -9.008 -42.110 -5.307 -1.803 -0.080 H5 CA7 44 CA7 H6 H6 H 0 1 N N N 3.769 -9.551 -44.003 -6.433 -3.625 -1.394 H6 CA7 45 CA7 H6A H6A H 0 1 N N N 3.729 -7.764 -43.773 -6.957 -2.401 -2.576 H6A CA7 46 CA7 HO6 HO6 H 0 1 N N N 5.848 -8.572 -44.188 -4.886 -3.414 -3.202 HO6 CA7 47 CA7 HOAB HOAB H 0 0 N N N -1.335 -13.232 -37.425 -2.074 -3.352 1.313 HOAB CA7 48 CA7 HOAF HOAF H 0 0 N N N 1.466 -14.560 -43.965 -0.324 3.842 -0.862 HOAF CA7 49 CA7 HOAG HOAG H 0 0 N N N 2.500 -10.382 -42.822 -3.756 3.890 -0.860 HOAG CA7 50 CA7 HAH HAH H 0 1 N N N -2.820 -18.901 -43.272 5.354 -0.037 -1.276 HAH CA7 51 CA7 HAHA HAHA H 0 0 N N N -3.321 -19.858 -41.843 5.673 1.412 -0.293 HAHA CA7 52 CA7 HAI HAI H 0 1 N N N -3.018 -17.469 -41.213 3.789 -0.869 0.458 HAI CA7 53 CA7 HAIA HAIA H 0 0 N N N -1.778 -18.485 -40.406 4.108 0.581 1.441 HAIA CA7 54 CA7 HAJ HAJ H 0 1 N N N -0.465 -19.542 -42.892 6.531 -0.020 1.540 HAJ CA7 55 CA7 HAJA HAJA H 0 0 N N N -0.977 -20.519 -41.444 6.212 -1.469 0.558 HAJA CA7 56 CA7 HAK HAK H 0 1 N N N -2.345 -27.560 -44.323 13.161 0.233 1.071 HAK CA7 57 CA7 HAKA HAKA H 0 0 N N N -2.237 -26.797 -42.701 14.049 0.042 -0.460 HAKA CA7 58 CA7 HAL HAL H 0 1 N N N -0.182 -17.947 -42.260 3.250 2.013 -0.393 HAL CA7 59 CA7 HALA HALA H 0 0 N N N -1.429 -16.840 -42.963 2.931 0.563 -1.375 HALA CA7 60 CA7 HAM HAM H 0 1 N N N -1.641 -21.075 -44.368 7.778 -0.637 -1.176 HAM CA7 61 CA7 HAMA HAMA H 0 0 N N N -0.471 -21.976 -43.325 8.096 0.812 -0.194 HAMA CA7 62 CA7 HAN HAN H 0 1 N N N -3.848 -25.657 -45.092 12.576 -1.854 -1.077 HAN CA7 63 CA7 HANA HANA H 0 0 N N N -4.559 -26.534 -43.705 13.396 -2.162 0.472 HANA CA7 64 CA7 HAO HAO H 0 1 N N N -0.263 -26.224 -44.139 12.345 1.835 -0.637 HAO CA7 65 CA7 HAOA HAOA H 0 0 N N N -1.371 -25.485 -45.341 11.962 0.479 -1.725 HAOA CA7 66 CA7 HAP HAP H 0 1 N N N -1.322 -15.469 -40.823 1.366 -0.269 0.359 HAP CA7 67 CA7 HAPA HAPA H 0 0 N N N -0.011 -16.508 -40.246 1.684 1.181 1.342 HAPA CA7 68 CA7 HAR HAR H 0 1 N N N -1.215 -11.969 -39.385 -2.733 -1.947 -0.503 HAR CA7 69 CA7 HARA HARA H 0 0 N N N -0.031 -11.435 -38.148 -3.819 -1.775 0.896 HARA CA7 70 CA7 HAS HAS H 0 1 N N N -2.422 -22.584 -41.811 8.954 -0.620 1.640 HAS CA7 71 CA7 HASA HASA H 0 0 N N N -3.524 -21.852 -43.030 8.636 -2.069 0.657 HASA CA7 72 CA7 HAT HAT H 0 1 N N N -4.673 -24.070 -43.333 10.993 -2.757 0.604 HAT CA7 73 CA7 HATA HATA H 0 0 N N N -3.575 -24.840 -42.137 11.376 -1.401 1.692 HATA CA7 74 CA7 HAU HAU H 0 1 N N N -1.122 -24.629 -42.393 10.762 0.932 1.045 HAU CA7 75 CA7 HAUA HAUA H 0 0 N N N -0.394 -23.763 -43.790 9.942 1.240 -0.504 HAUA CA7 76 CA7 HAZ HAZ H 0 1 N N N -2.640 -23.417 -44.753 10.177 -1.155 -1.104 HAZ CA7 77 CA7 HBB HBB H 0 1 N N N 1.743 -12.765 -39.186 -2.430 0.154 1.689 HBB CA7 78 CA7 HBF HBF H 0 1 N N N 0.237 -12.999 -42.728 -1.629 2.019 -1.687 HBF CA7 79 CA7 HBG HBG H 0 1 N N N 3.046 -12.310 -41.661 -3.065 2.508 0.964 HBG CA7 80 CA7 HBH HBH H 0 1 N N N 2.110 -14.730 -40.984 -0.653 1.736 1.193 HBH CA7 81 CA7 HBJ HBJ H 0 1 N N N 0.369 -11.064 -41.196 -3.491 0.362 -1.167 HBJ CA7 82 # 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 CA7 O5 C1 SING N N 1 CA7 O1 C1 SING N N 2 CA7 C1 C2 SING N N 3 CA7 C1 H1 SING N N 4 CA7 CBJ O1 SING N N 5 CA7 C3 C2 SING N N 6 CA7 C2 O2 SING N N 7 CA7 C2 H2 SING N N 8 CA7 O2 HO2 SING N N 9 CA7 C4 C3 SING N N 10 CA7 C3 O3 SING N N 11 CA7 C3 H3 SING N N 12 CA7 O3 HO3 SING N N 13 CA7 C5 C4 SING N N 14 CA7 O4 C4 SING N N 15 CA7 C4 H4 SING N N 16 CA7 O4 HO4 SING N N 17 CA7 C6 C5 SING N N 18 CA7 C5 O5 SING N N 19 CA7 C5 H5 SING N N 20 CA7 C6 O6 SING N N 21 CA7 C6 H6 SING N N 22 CA7 C6 H6A SING N N 23 CA7 O6 HO6 SING N N 24 CA7 CAR OAB SING N N 25 CA7 OAB HOAB SING N N 26 CA7 OAF CBF SING N N 27 CA7 OAF HOAF SING N N 28 CA7 OAG CBG SING N N 29 CA7 OAG HOAG SING N N 30 CA7 CAJ CAH SING N N 31 CA7 CAH CAI SING N N 32 CA7 CAH HAH SING N N 33 CA7 CAH HAHA SING N N 34 CA7 CAL CAI SING N N 35 CA7 CAI HAI SING N N 36 CA7 CAI HAIA SING N N 37 CA7 CAM CAJ SING N N 38 CA7 CAJ HAJ SING N N 39 CA7 CAJ HAJA SING N N 40 CA7 CAO CAK SING N N 41 CA7 CAN CAK SING N N 42 CA7 CAK HAK SING N N 43 CA7 CAK HAKA SING N N 44 CA7 CAL CAP SING N N 45 CA7 CAL HAL SING N N 46 CA7 CAL HALA SING N N 47 CA7 CAM CAS SING N N 48 CA7 CAM HAM SING N N 49 CA7 CAM HAMA SING N N 50 CA7 CAN CAT SING N N 51 CA7 CAN HAN SING N N 52 CA7 CAN HANA SING N N 53 CA7 CAO CAU SING N N 54 CA7 CAO HAO SING N N 55 CA7 CAO HAOA SING N N 56 CA7 OAX CAP SING N N 57 CA7 CAP HAP SING N N 58 CA7 CAP HAPA SING N N 59 CA7 CBB CAR SING N N 60 CA7 CAR HAR SING N N 61 CA7 CAR HARA SING N N 62 CA7 CAZ CAS SING N N 63 CA7 CAS HAS SING N N 64 CA7 CAS HASA SING N N 65 CA7 CAZ CAT SING N N 66 CA7 CAT HAT SING N N 67 CA7 CAT HATA SING N N 68 CA7 CAZ CAU SING N N 69 CA7 CAU HAU SING N N 70 CA7 CAU HAUA SING N N 71 CA7 CBH OAV SING N N 72 CA7 OAV CBB SING N N 73 CA7 OAX CBH SING N N 74 CA7 CAZ HAZ SING N N 75 CA7 CBJ CBB SING N N 76 CA7 CBB HBB SING N N 77 CA7 CBF CBG SING N N 78 CA7 CBF CBH SING N N 79 CA7 CBF HBF SING N N 80 CA7 CBG CBJ SING N N 81 CA7 CBG HBG SING N N 82 CA7 CBH HBH SING N N 83 CA7 CBJ HBJ SING N N 84 # 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 CA7 SMILES ACDLabs 12.01 "O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO" CA7 SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O" CA7 SMILES CACTVS 3.370 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O" CA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)CCCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O" CA7 SMILES "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)CCCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O" CA7 InChI InChI 1.03 "InChI=1S/C25H46O11/c26-13-16-18(28)19(29)21(31)25(34-16)36-23-17(14-27)35-24(22(32)20(23)30)33-12-8-3-1-2-5-9-15-10-6-4-7-11-15/h15-32H,1-14H2/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1" CA7 InChIKey InChI 1.03 BEKAVONQUWHNMM-IYBATYGCSA-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 CA7 "SYSTEMATIC NAME" ACDLabs 12.01 "7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside" CA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(7-cyclohexylheptoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)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 CA7 "Create component" 2011-04-20 RCSB CA7 "Modify descriptor" 2011-06-04 RCSB #