data_1D2 # _chem_comp.id 1D2 _chem_comp.name "CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C20 H39 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-08 _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 341.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1D2 _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 2WI9 _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 1D2 O2 O2 O 0 1 N N N 19.929 11.602 15.367 -3.006 1.419 -1.726 O2 1D2 1 1D2 C10 C10 C 0 1 N N R 20.055 10.672 14.287 -2.868 0.292 -0.860 C10 1D2 2 1D2 C9 C9 C 0 1 N N S 21.053 11.086 13.234 -1.439 0.238 -0.313 C9 1D2 3 1D2 O3 O3 O 0 1 N N N 21.003 10.081 12.193 -1.319 -0.856 0.598 O3 1D2 4 1D2 C15 C15 C 0 1 N N R 20.521 8.722 12.384 -2.179 -0.765 1.736 C15 1D2 5 1D2 C16 C16 C 0 1 N N N 19.541 8.313 11.285 -1.945 -1.969 2.650 C16 1D2 6 1D2 C14 C14 C 0 1 N N N 19.878 8.381 13.721 -3.638 -0.751 1.272 C14 1D2 7 1D2 C11 C11 C 0 1 N N S 20.540 9.300 14.704 -3.849 0.422 0.310 C11 1D2 8 1D2 N N N 0 1 N N N 19.991 9.021 15.998 -5.227 0.398 -0.199 N 1D2 9 1D2 C12 C12 C 0 1 N N N 20.236 10.296 16.653 -5.564 -0.924 -0.743 C12 1D2 10 1D2 C13 C13 C 0 1 N N N 20.804 7.959 16.597 -6.180 0.798 0.844 C13 1D2 11 1D2 O1 O1 O 0 1 N N N 20.638 12.338 12.676 -0.522 0.060 -1.395 O1 1D2 12 1D2 C8 C8 C 0 1 N N N 21.099 13.575 13.270 0.852 0.110 -1.005 C8 1D2 13 1D2 C7 C7 C 0 1 N N N 19.889 14.350 13.808 1.679 -0.775 -1.941 C7 1D2 14 1D2 C6 C6 C 0 1 N N N 20.124 15.848 13.911 2.236 -1.965 -1.157 C6 1D2 15 1D2 C5 C5 C 0 1 N N N 21.041 16.291 12.784 3.751 -2.041 -1.354 C5 1D2 16 1D2 C4 C4 C 0 1 N N N 20.913 17.761 12.430 4.441 -2.085 0.011 C4 1D2 17 1D2 C3 C3 C 0 1 N N N 21.962 18.595 13.170 5.499 -0.981 0.084 C3 1D2 18 1D2 C2 C2 C 0 1 N N N 23.362 18.437 12.599 5.262 -0.129 1.332 C2 1D2 19 1D2 C1 C1 C 0 1 N N N 24.255 17.646 13.567 5.174 1.345 0.934 C1 1D2 20 1D2 C20 C20 C 0 1 N N N 24.130 16.136 13.360 3.879 1.946 1.484 C20 1D2 21 1D2 C19 C19 C 0 1 N N N 24.017 15.280 14.630 3.102 2.612 0.347 C19 1D2 22 1D2 C18 C18 C 0 1 N N N 22.579 14.810 14.905 1.674 2.065 0.315 C18 1D2 23 1D2 C17 C17 C 0 1 N N N 22.168 13.438 14.363 1.355 1.552 -1.091 C17 1D2 24 1D2 H22O H22O H 0 0 N N N 19.901 11.130 16.191 -2.410 1.405 -2.488 H22O 1D2 25 1D2 H10 H10 H 0 1 N N N 19.024 10.651 13.904 -3.080 -0.622 -1.414 H10 1D2 26 1D2 H9 H9 H 0 1 N N N 22.064 11.183 13.655 -1.213 1.169 0.206 H9 1D2 27 1D2 H11 H11 H 0 1 N N N 21.636 9.205 14.731 -3.669 1.360 0.834 H11 1D2 28 1D2 H15 H15 H 0 1 N N N 21.462 8.153 12.348 -1.962 0.154 2.282 H15 1D2 29 1D2 H161 H161 H 0 0 N N N 18.532 8.215 11.711 -0.906 -1.979 2.979 H161 1D2 30 1D2 H162 H162 H 0 0 N N N 19.533 9.080 10.497 -2.601 -1.899 3.518 H162 1D2 31 1D2 H163 H163 H 0 0 N N N 19.853 7.349 10.856 -2.162 -2.887 2.104 H163 1D2 32 1D2 H141 H141 H 0 0 N N N 18.791 8.548 13.692 -3.866 -1.687 0.761 H141 1D2 33 1D2 H142 H142 H 0 0 N N N 20.011 7.322 13.988 -4.293 -0.637 2.135 H142 1D2 34 1D2 H121 H121 H 0 0 N N N 20.298 10.144 17.741 -5.469 -1.675 0.042 H121 1D2 35 1D2 H122 H122 H 0 0 N N N 21.183 10.720 16.288 -6.590 -0.914 -1.112 H122 1D2 36 1D2 H131 H131 H 0 0 N N N 21.008 7.184 15.844 -5.988 1.831 1.135 H131 1D2 37 1D2 H132 H132 H 0 0 N N N 21.755 8.382 16.954 -7.197 0.712 0.460 H132 1D2 38 1D2 H133 H133 H 0 0 N N N 20.260 7.514 17.443 -6.064 0.148 1.711 H133 1D2 39 1D2 H8 H8 H 0 1 N N N 21.608 14.119 12.461 0.953 -0.250 0.018 H8 1D2 40 1D2 H71C H71C H 0 0 N N N 19.044 14.182 13.124 1.048 -1.137 -2.752 H71C 1D2 41 1D2 H72C H72C H 0 0 N N N 19.692 13.981 14.825 2.504 -0.194 -2.354 H72C 1D2 42 1D2 H171 H171 H 0 0 N N N 21.760 12.835 15.188 2.256 1.588 -1.703 H171 1D2 43 1D2 H172 H172 H 0 0 N N N 23.054 12.953 13.928 0.585 2.179 -1.540 H172 1D2 44 1D2 H61C H61C H 0 0 N N N 19.163 16.377 13.833 2.013 -1.839 -0.098 H61C 1D2 45 1D2 H62C H62C H 0 0 N N N 20.591 16.082 14.879 1.776 -2.885 -1.519 H62C 1D2 46 1D2 H51C H51C H 0 0 N N N 22.079 16.105 13.097 4.000 -2.942 -1.915 H51C 1D2 47 1D2 H52C H52C H 0 0 N N N 20.753 15.718 11.890 4.091 -1.164 -1.905 H52C 1D2 48 1D2 H41C H41C H 0 0 N N N 21.059 17.882 11.346 3.701 -1.931 0.797 H41C 1D2 49 1D2 H42C H42C H 0 0 N N N 19.913 18.109 12.728 4.918 -3.055 0.147 H42C 1D2 50 1D2 H31C H31C H 0 0 N N N 21.676 19.655 13.094 6.490 -1.431 0.133 H31C 1D2 51 1D2 H32C H32C H 0 0 N N N 21.989 18.242 14.211 5.429 -0.352 -0.804 H32C 1D2 52 1D2 H21C H21C H 0 0 N N N 23.302 17.897 11.643 4.330 -0.433 1.809 H21C 1D2 53 1D2 H22C H22C H 0 0 N N N 23.799 19.435 12.448 6.089 -0.268 2.029 H22C 1D2 54 1D2 H11C H11C H 0 0 N N N 25.302 17.938 13.397 6.028 1.885 1.345 H11C 1D2 55 1D2 H12C H12C H 0 0 N N N 23.933 17.877 14.593 5.180 1.429 -0.153 H12C 1D2 56 1D2 H201 H201 H 0 0 N N N 23.219 15.963 12.768 3.271 1.156 1.925 H201 1D2 57 1D2 H202 H202 H 0 0 N N N 25.067 15.825 12.875 4.117 2.688 2.245 H202 1D2 58 1D2 H191 H191 H 0 0 N N N 24.655 14.392 14.508 3.075 3.690 0.508 H191 1D2 59 1D2 H192 H192 H 0 0 N N N 24.333 15.902 15.480 3.594 2.399 -0.603 H192 1D2 60 1D2 H181 H181 H 0 0 N N N 22.459 14.771 15.998 1.582 1.247 1.030 H181 1D2 61 1D2 H182 H182 H 0 0 N N N 21.938 15.530 14.375 0.975 2.859 0.580 H182 1D2 62 1D2 H123 H123 H 0 0 N N N 19.412 10.989 16.426 -4.885 -1.166 -1.560 H123 1D2 63 # 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 1D2 O2 C10 SING N N 1 1D2 C10 C9 SING N N 2 1D2 C10 C11 SING N N 3 1D2 C9 O3 SING N N 4 1D2 C9 O1 SING N N 5 1D2 O3 C15 SING N N 6 1D2 C15 C16 SING N N 7 1D2 C15 C14 SING N N 8 1D2 C14 C11 SING N N 9 1D2 C11 N SING N N 10 1D2 N C12 SING N N 11 1D2 N C13 SING N N 12 1D2 O1 C8 SING N N 13 1D2 C8 C7 SING N N 14 1D2 C8 C17 SING N N 15 1D2 C7 C6 SING N N 16 1D2 C6 C5 SING N N 17 1D2 C5 C4 SING N N 18 1D2 C4 C3 SING N N 19 1D2 C3 C2 SING N N 20 1D2 C2 C1 SING N N 21 1D2 C1 C20 SING N N 22 1D2 C20 C19 SING N N 23 1D2 C19 C18 SING N N 24 1D2 C18 C17 SING N N 25 1D2 O2 H22O SING N N 26 1D2 C10 H10 SING N N 27 1D2 C9 H9 SING N N 28 1D2 C11 H11 SING N N 29 1D2 C15 H15 SING N N 30 1D2 C16 H161 SING N N 31 1D2 C16 H162 SING N N 32 1D2 C16 H163 SING N N 33 1D2 C14 H141 SING N N 34 1D2 C14 H142 SING N N 35 1D2 C12 H121 SING N N 36 1D2 C12 H122 SING N N 37 1D2 C12 H123 SING N N 38 1D2 C13 H131 SING N N 39 1D2 C13 H132 SING N N 40 1D2 C13 H133 SING N N 41 1D2 C8 H8 SING N N 42 1D2 C7 H71C SING N N 43 1D2 C7 H72C SING N N 44 1D2 C17 H171 SING N N 45 1D2 C17 H172 SING N N 46 1D2 C6 H61C SING N N 47 1D2 C6 H62C SING N N 48 1D2 C5 H51C SING N N 49 1D2 C5 H52C SING N N 50 1D2 C4 H41C SING N N 51 1D2 C4 H42C SING N N 52 1D2 C3 H31C SING N N 53 1D2 C3 H32C SING N N 54 1D2 C2 H21C SING N N 55 1D2 C2 H22C SING N N 56 1D2 C1 H11C SING N N 57 1D2 C1 H12C SING N N 58 1D2 C20 H201 SING N N 59 1D2 C20 H202 SING N N 60 1D2 C19 H191 SING N N 61 1D2 C19 H192 SING N N 62 1D2 C18 H181 SING N N 63 1D2 C18 H182 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 1D2 SMILES ACDLabs 10.04 "O(C1CCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C" 1D2 SMILES_CANONICAL CACTVS 3.352 "C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCC2)N(C)C" 1D2 SMILES CACTVS 3.352 "C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCC2)N(C)C" 1D2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCC2)O)N(C)C" 1D2 SMILES "OpenEye OEToolkits" 1.6.1 "CC1CC(C(C(O1)OC2CCCCCCCCCCC2)O)N(C)C" 1D2 InChI InChI 1.03 "InChI=1S/C20H39NO3/c1-16-15-18(21(2)3)19(22)20(23-16)24-17-13-11-9-7-5-4-6-8-10-12-14-17/h16-20,22H,4-15H2,1-3H3/t16-,18+,19-,20+/m1/s1" 1D2 InChIKey InChI 1.03 KZKWNNFETLOBHX-MDNKFWRPSA-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 1D2 "SYSTEMATIC NAME" ACDLabs 10.04 "cyclododecyl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" 1D2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4S,6R)-2-cyclododecyloxy-4-dimethylamino-6-methyl-oxan-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1D2 "Create component" 2009-05-08 EBI 1D2 "Modify descriptor" 2011-06-04 RCSB #