data_1D4 # _chem_comp.id 1D4 _chem_comp.name "CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H41 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-07 _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 355.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1D4 _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 2WHW _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 1D4 O3 O3 O 0 1 N N N 20.053 13.308 12.082 -2.378 2.007 -0.703 O3 1D4 1 1D4 C12 C12 C 0 1 N N R 20.680 12.046 12.354 -2.786 0.645 -0.564 C12 1D4 2 1D4 C5 C5 C 0 1 N N S 20.524 11.669 13.832 -1.732 -0.125 0.236 C5 1D4 3 1D4 O2 O2 O 0 1 N N N 20.827 10.258 14.073 -2.169 -1.473 0.424 O2 1D4 4 1D4 C6 C6 C 0 1 N N R 20.161 9.305 13.205 -3.392 -1.593 1.155 C6 1D4 5 1D4 C7 C7 C 0 1 N N N 20.503 7.868 13.614 -3.745 -3.072 1.318 C7 1D4 6 1D4 C8 C8 C 0 1 N N N 20.450 9.596 11.717 -4.512 -0.882 0.392 C8 1D4 7 1D4 C9 C9 C 0 1 N N S 19.986 11.036 11.439 -4.124 0.585 0.179 C9 1D4 8 1D4 N N N 0 1 N N N 20.207 11.482 10.052 -5.159 1.257 -0.618 N 1D4 9 1D4 C10 C10 C 0 1 N N N 21.373 12.339 9.825 -5.451 0.503 -1.844 C10 1D4 10 1D4 C11 C11 C 0 1 N N N 19.081 12.344 9.713 -6.379 1.467 0.174 C11 1D4 11 1D4 O1 O1 O 0 1 N N N 21.366 12.495 14.662 -0.495 -0.121 -0.478 O1 1D4 12 1D4 C4 C4 C 0 1 N N N 21.428 13.946 14.546 0.590 -0.718 0.235 C4 1D4 13 1D4 C13 C13 C 0 1 N N N 20.107 14.711 14.741 1.576 -1.336 -0.758 C13 1D4 14 1D4 C14 C14 C 0 1 N N N 19.734 15.511 13.505 2.406 -2.411 -0.055 C14 1D4 15 1D4 C15 C15 C 0 1 N N N 20.545 16.798 13.377 3.639 -2.738 -0.900 C15 1D4 16 1D4 C16 C16 C 0 1 N N N 20.653 17.259 11.918 4.892 -2.185 -0.219 C16 1D4 17 1D4 C17 C17 C 0 1 N N N 21.953 18.024 11.610 5.391 -0.958 -0.984 C17 1D4 18 1D4 C18 C18 C 0 1 N N N 22.365 19.005 12.691 6.007 0.043 -0.005 C18 1D4 19 1D4 C19 C19 C 0 1 N N N 23.658 18.628 13.426 5.529 1.455 -0.347 C19 1D4 20 1D4 C20 C20 C 0 1 N N N 24.518 17.610 12.730 4.744 2.029 0.834 C20 1D4 21 1D4 C21 C21 C 0 1 N N N 24.855 16.559 13.763 3.626 2.936 0.315 C21 1D4 22 1D4 C1 C1 C 0 1 N N N 23.757 15.518 13.838 2.326 2.620 1.057 C1 1D4 23 1D4 C2 C2 C 0 1 N N N 23.748 14.859 15.198 1.506 1.612 0.248 C2 1D4 24 1D4 C3 C3 C 0 1 N N N 22.348 14.477 15.642 1.300 0.343 1.076 C3 1D4 25 1D4 H3 H3 H 0 1 N N N 19.914 13.776 12.897 -1.534 2.120 -1.162 H3 1D4 26 1D4 H12 H12 H 0 1 N N N 21.763 12.075 12.162 -2.895 0.194 -1.550 H12 1D4 27 1D4 H5 H5 H 0 1 N N N 19.470 11.841 14.096 -1.593 0.351 1.207 H5 1D4 28 1D4 H9 H9 H 0 1 N N N 18.904 11.004 11.633 -4.028 1.080 1.145 H9 1D4 29 1D4 H6 H6 H 0 1 N N N 19.074 9.420 13.329 -3.274 -1.136 2.138 H6 1D4 30 1D4 H71C H71C H 0 0 N N N 20.585 7.240 12.715 -2.946 -3.579 1.861 H71C 1D4 31 1D4 H72C H72C H 0 0 N N N 21.460 7.859 14.156 -4.677 -3.164 1.875 H72C 1D4 32 1D4 H73C H73C H 0 0 N N N 19.709 7.474 14.265 -3.862 -3.529 0.335 H73C 1D4 33 1D4 H81C H81C H 0 0 N N N 21.526 9.496 11.511 -4.657 -1.364 -0.575 H81C 1D4 34 1D4 H82C H82C H 0 0 N N N 19.919 8.883 11.070 -5.436 -0.934 0.968 H82C 1D4 35 1D4 H101 H101 H 0 0 N N N 21.467 12.554 8.750 -5.804 -0.495 -1.583 H101 1D4 36 1D4 H102 H102 H 0 0 N N N 21.248 13.282 10.378 -6.220 1.023 -2.416 H102 1D4 37 1D4 H103 H103 H 0 0 N N N 22.280 11.825 10.177 -4.545 0.422 -2.445 H103 1D4 38 1D4 H111 H111 H 0 0 N N N 18.499 12.561 10.621 -6.162 2.137 1.005 H111 1D4 39 1D4 H112 H112 H 0 0 N N N 19.456 13.285 9.284 -7.150 1.909 -0.458 H112 1D4 40 1D4 H113 H113 H 0 0 N N N 18.439 11.836 8.978 -6.731 0.510 0.560 H113 1D4 41 1D4 H4 H4 H 0 1 N N N 21.762 14.115 13.512 0.202 -1.500 0.891 H4 1D4 42 1D4 H131 H131 H 0 0 N N N 19.306 13.986 14.948 1.023 -1.788 -1.584 H131 1D4 43 1D4 H132 H132 H 0 0 N N N 20.235 15.412 15.579 2.237 -0.562 -1.148 H132 1D4 44 1D4 H31C H31C H 0 0 N N N 21.877 15.379 16.060 0.694 0.576 1.952 H31C 1D4 45 1D4 H32C H32C H 0 0 N N N 22.472 13.653 16.360 2.269 -0.039 1.401 H32C 1D4 46 1D4 H141 H141 H 0 0 N N N 19.923 14.890 12.617 2.718 -2.048 0.924 H141 1D4 47 1D4 H142 H142 H 0 0 N N N 18.673 15.789 13.591 1.803 -3.311 0.069 H142 1D4 48 1D4 H151 H151 H 0 0 N N N 20.049 17.587 13.961 3.730 -3.820 -1.005 H151 1D4 49 1D4 H152 H152 H 0 0 N N N 21.561 16.603 13.752 3.532 -2.288 -1.887 H152 1D4 50 1D4 H161 H161 H 0 0 N N N 20.619 16.368 11.274 4.657 -1.904 0.808 H161 1D4 51 1D4 H162 H162 H 0 0 N N N 19.817 17.949 11.732 5.669 -2.950 -0.215 H162 1D4 52 1D4 H171 H171 H 0 0 N N N 22.761 17.287 11.495 6.145 -1.266 -1.710 H171 1D4 53 1D4 H172 H172 H 0 0 N N N 21.770 18.611 10.698 4.556 -0.491 -1.507 H172 1D4 54 1D4 H181 H181 H 0 0 N N N 22.519 19.985 12.217 5.706 -0.208 1.012 H181 1D4 55 1D4 H182 H182 H 0 0 N N N 21.561 19.006 13.442 7.095 0.000 -0.080 H182 1D4 56 1D4 H191 H191 H 0 0 N N N 24.255 19.545 13.540 6.393 2.090 -0.550 H191 1D4 57 1D4 H192 H192 H 0 0 N N N 23.349 18.171 14.378 4.891 1.422 -1.229 H192 1D4 58 1D4 H201 H201 H 0 0 N N N 23.976 17.160 11.885 4.311 1.214 1.414 H201 1D4 59 1D4 H202 H202 H 0 0 N N N 25.429 18.072 12.321 5.415 2.609 1.469 H202 1D4 60 1D4 H211 H211 H 0 0 N N N 25.799 16.068 13.483 3.897 3.978 0.487 H211 1D4 61 1D4 H212 H212 H 0 0 N N N 24.954 17.044 14.745 3.487 2.771 -0.752 H212 1D4 62 1D4 H11C H11C H 0 0 N N N 22.786 16.005 13.666 2.557 2.199 2.035 H11C 1D4 63 1D4 H12C H12C H 0 0 N N N 23.939 14.751 13.071 1.749 3.536 1.184 H12C 1D4 64 1D4 H21C H21C H 0 0 N N N 24.361 13.947 15.149 0.538 2.050 0.004 H21C 1D4 65 1D4 H22C H22C H 0 0 N N N 24.149 15.579 15.926 2.037 1.367 -0.671 H22C 1D4 66 # 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 1D4 O3 C12 SING N N 1 1D4 C12 C5 SING N N 2 1D4 C12 C9 SING N N 3 1D4 C5 O2 SING N N 4 1D4 C5 O1 SING N N 5 1D4 O2 C6 SING N N 6 1D4 C6 C7 SING N N 7 1D4 C6 C8 SING N N 8 1D4 C8 C9 SING N N 9 1D4 C9 N SING N N 10 1D4 N C10 SING N N 11 1D4 N C11 SING N N 12 1D4 O1 C4 SING N N 13 1D4 C4 C13 SING N N 14 1D4 C4 C3 SING N N 15 1D4 C13 C14 SING N N 16 1D4 C14 C15 SING N N 17 1D4 C15 C16 SING N N 18 1D4 C16 C17 SING N N 19 1D4 C17 C18 SING N N 20 1D4 C18 C19 SING N N 21 1D4 C19 C20 SING N N 22 1D4 C20 C21 SING N N 23 1D4 C21 C1 SING N N 24 1D4 C1 C2 SING N N 25 1D4 C2 C3 SING N N 26 1D4 O3 H3 SING N N 27 1D4 C12 H12 SING N N 28 1D4 C5 H5 SING N N 29 1D4 C9 H9 SING N N 30 1D4 C6 H6 SING N N 31 1D4 C7 H71C SING N N 32 1D4 C7 H72C SING N N 33 1D4 C7 H73C SING N N 34 1D4 C8 H81C SING N N 35 1D4 C8 H82C SING N N 36 1D4 C10 H101 SING N N 37 1D4 C10 H102 SING N N 38 1D4 C10 H103 SING N N 39 1D4 C11 H111 SING N N 40 1D4 C11 H112 SING N N 41 1D4 C11 H113 SING N N 42 1D4 C4 H4 SING N N 43 1D4 C13 H131 SING N N 44 1D4 C13 H132 SING N N 45 1D4 C3 H31C SING N N 46 1D4 C3 H32C SING N N 47 1D4 C14 H141 SING N N 48 1D4 C14 H142 SING N N 49 1D4 C15 H151 SING N N 50 1D4 C15 H152 SING N N 51 1D4 C16 H161 SING N N 52 1D4 C16 H162 SING N N 53 1D4 C17 H171 SING N N 54 1D4 C17 H172 SING N N 55 1D4 C18 H181 SING N N 56 1D4 C18 H182 SING N N 57 1D4 C19 H191 SING N N 58 1D4 C19 H192 SING N N 59 1D4 C20 H201 SING N N 60 1D4 C20 H202 SING N N 61 1D4 C21 H211 SING N N 62 1D4 C21 H212 SING N N 63 1D4 C1 H11C SING N N 64 1D4 C1 H12C SING N N 65 1D4 C2 H21C SING N N 66 1D4 C2 H22C SING N N 67 # 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 1D4 SMILES ACDLabs 10.04 "O(C1CCCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C" 1D4 SMILES_CANONICAL CACTVS 3.352 "C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCCC2)N(C)C" 1D4 SMILES CACTVS 3.352 "C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCCC2)N(C)C" 1D4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C" 1D4 SMILES "OpenEye OEToolkits" 1.6.1 "CC1CC(C(C(O1)OC2CCCCCCCCCCCC2)O)N(C)C" 1D4 InChI InChI 1.03 "InChI=1S/C21H41NO3/c1-17-16-19(22(2)3)20(23)21(24-17)25-18-14-12-10-8-6-4-5-7-9-11-13-15-18/h17-21,23H,4-16H2,1-3H3/t17-,19+,20-,21+/m1/s1" 1D4 InChIKey InChI 1.03 LWQXCAWVTFBYID-PMXSJFBMSA-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 1D4 "SYSTEMATIC NAME" ACDLabs 10.04 "cyclotridecyl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" 1D4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4S,6R)-2-cyclotridecyloxy-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 1D4 "Create component" 2009-05-07 EBI 1D4 "Modify descriptor" 2011-06-04 RCSB #