data_CGM # _chem_comp.id CGM _chem_comp.name "(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H51 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-22 _chem_comp.pdbx_modified_date 2018-12-14 _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 581.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGM _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 6B11 _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 CGM C6 C1 C 0 1 N N N -18.306 9.070 -25.332 -2.258 2.876 0.748 C6 CGM 1 CGM C5 C2 C 0 1 N N N -18.183 8.638 -23.865 -3.454 2.588 -0.123 C5 CGM 2 CGM C8 C3 C 0 1 N N S -19.086 8.645 -27.653 -0.013 1.838 1.101 C8 CGM 3 CGM C4 C4 C 0 1 N N N -16.948 11.088 -21.018 -6.203 3.712 -0.479 C4 CGM 4 CGM C2 C5 C 0 1 N N R -16.720 8.814 -21.930 -5.407 1.354 -0.704 C2 CGM 5 CGM O8 O1 O 0 1 N N N -18.060 3.787 -26.668 -1.359 -4.684 -0.061 O8 CGM 6 CGM C25 C6 C 0 1 N N N -17.405 4.588 -27.314 -1.207 -3.482 -0.140 C25 CGM 7 CGM C26 C7 C 0 1 N N N -16.528 5.547 -26.603 -2.328 -2.638 -0.259 C26 CGM 8 CGM C27 C8 C 0 1 N N N -16.632 5.584 -25.267 -3.575 -3.173 -0.288 C27 CGM 9 CGM C28 C9 C 0 1 N N N -15.917 6.567 -24.411 -4.748 -2.312 -0.410 C28 CGM 10 CGM C29 C10 C 0 1 N N N -14.844 7.473 -24.945 -6.128 -2.920 -0.426 C29 CGM 11 CGM C30 C11 C 0 1 N N N -16.357 6.675 -23.134 -4.606 -0.987 -0.509 C30 CGM 12 CGM C C12 C 0 1 N N S -15.772 7.658 -22.152 -5.828 -0.114 -0.633 C CGM 13 CGM C1 C13 C 0 1 N N N -15.527 6.963 -20.822 -6.594 -0.487 -1.904 C1 CGM 14 CGM C23 C14 C 0 1 N N R -17.574 4.719 -28.801 0.180 -2.894 -0.111 C23 CGM 15 CGM C24 C15 C 0 1 N N N -16.218 4.707 -29.516 0.794 -3.104 1.275 C24 CGM 16 CGM C22 C16 C 0 1 N N N -18.267 6.054 -29.108 0.105 -1.396 -0.414 C22 CGM 17 CGM C19 C17 C 0 1 N N R -19.589 6.294 -28.390 0.456 -0.603 0.847 C19 CGM 18 CGM C20 C18 C 0 1 N N N -20.787 5.437 -28.854 -0.777 -0.507 1.748 C20 CGM 19 CGM C21 C19 C 0 1 N N N -21.759 5.350 -27.686 -1.147 -1.882 2.242 C21 CGM 20 CGM O7 O2 O 0 1 N N N -21.380 4.782 -26.676 -1.203 -2.102 3.428 O7 CGM 21 CGM C10 C20 C 0 1 N N S -19.942 7.770 -28.546 0.912 0.804 0.454 C10 CGM 22 CGM O3 O3 O 0 1 N N N -19.787 8.292 -29.885 2.251 1.014 0.906 O3 CGM 23 CGM C11 C21 C 0 1 N N R -21.035 8.598 -30.480 3.247 0.745 -0.084 C11 CGM 24 CGM O6 O4 O 0 1 N N N -21.847 7.413 -30.628 3.243 -0.649 -0.398 O6 CGM 25 CGM C17 C22 C 0 1 N N R -23.052 7.742 -31.297 4.189 -1.024 -1.401 C17 CGM 26 CGM C18 C23 C 0 1 N N N -23.979 6.544 -31.311 4.075 -2.525 -1.674 C18 CGM 27 CGM C16 C24 C 0 1 N N S -22.780 8.229 -32.721 5.603 -0.699 -0.914 C16 CGM 28 CGM O5 O5 O 0 1 N N N -24.067 8.486 -33.305 6.547 -1.019 -1.938 O5 CGM 29 CGM C13 C25 C 0 1 N N S -21.983 9.506 -32.633 5.691 0.795 -0.585 C13 CGM 30 CGM N N1 N 0 1 N N N -21.612 9.972 -33.974 7.022 1.102 -0.046 N CGM 31 CGM C15 C26 C 0 1 N N N -20.449 9.281 -34.517 7.401 0.140 0.999 C15 CGM 32 CGM C14 C27 C 0 1 N N N -21.249 11.375 -34.009 8.028 1.141 -1.115 C14 CGM 33 CGM C12 C28 C 0 1 N N R -20.715 9.194 -31.836 4.623 1.141 0.457 C12 CGM 34 CGM O4 O6 O 0 1 N N N -19.923 10.351 -31.657 4.648 2.546 0.717 O4 CGM 35 CGM C9 C29 C 0 1 N N N -19.306 10.096 -28.066 0.824 2.993 1.656 C9 CGM 36 CGM C7 C30 C 0 1 N N R -19.402 8.438 -26.177 -0.990 2.374 0.053 C7 CGM 37 CGM O2 O7 O 0 1 N N N -20.608 9.141 -25.931 -0.380 3.452 -0.660 O2 CGM 38 CGM O1 O8 O 0 1 N N N -18.889 7.807 -23.289 -3.663 3.261 -1.104 O1 CGM 39 CGM O O9 O 0 1 N N N -17.092 9.311 -23.185 -4.287 1.584 0.191 O CGM 40 CGM C3 C31 C 0 1 N N N -15.999 9.945 -21.198 -6.582 2.242 -0.288 C3 CGM 41 CGM H1 H1 H 0 1 N N N -17.346 8.844 -25.820 -2.180 3.951 0.914 H1 CGM 42 CGM H2 H2 H 0 1 N N N -18.474 10.157 -25.339 -2.374 2.368 1.705 H2 CGM 43 CGM H3 H3 H 0 1 N N N -18.029 8.391 -27.822 -0.570 1.370 1.912 H3 CGM 44 CGM H4 H4 H 0 1 N N N -16.439 11.909 -20.492 -5.334 3.947 0.136 H4 CGM 45 CGM H5 H5 H 0 1 N N N -17.289 11.440 -22.003 -5.965 3.892 -1.528 H5 CGM 46 CGM H6 H6 H 0 1 N N N -17.814 10.756 -20.427 -7.040 4.345 -0.183 H6 CGM 47 CGM H7 H7 H 0 1 N N N -17.591 8.484 -21.345 -5.112 1.598 -1.724 H7 CGM 48 CGM H8 H8 H 0 1 N N N -15.838 6.185 -27.135 -2.195 -1.569 -0.325 H8 CGM 49 CGM H9 H9 H 0 1 N N N -17.271 4.859 -24.785 -3.700 -4.246 -0.219 H9 CGM 50 CGM H10 H10 H 0 1 N N N -14.462 8.109 -24.133 -6.147 -3.796 0.223 H10 CGM 51 CGM H11 H11 H 0 1 N N N -14.022 6.867 -25.353 -6.852 -2.188 -0.069 H11 CGM 52 CGM H12 H12 H 0 1 N N N -15.262 8.107 -25.741 -6.382 -3.217 -1.444 H12 CGM 53 CGM H13 H13 H 0 1 N N N -17.159 6.031 -22.806 -3.622 -0.544 -0.503 H13 CGM 54 CGM H14 H14 H 0 1 N N N -14.817 8.040 -22.542 -6.471 -0.266 0.235 H14 CGM 55 CGM H15 H15 H 0 1 N N N -15.100 7.681 -20.106 -6.992 -1.497 -1.806 H15 CGM 56 CGM H16 H16 H 0 1 N N N -16.479 6.576 -20.430 -7.415 0.215 -2.052 H16 CGM 57 CGM H17 H17 H 0 1 N N N -14.825 6.129 -20.968 -5.920 -0.443 -2.760 H17 CGM 58 CGM H18 H18 H 0 1 N N N -18.193 3.892 -29.179 0.799 -3.386 -0.861 H18 CGM 59 CGM H19 H19 H 0 1 N N N -15.702 3.757 -29.310 0.376 -4.004 1.724 H19 CGM 60 CGM H20 H20 H 0 1 N N N -16.374 4.811 -30.600 1.874 -3.212 1.181 H20 CGM 61 CGM H21 H21 H 0 1 N N N -15.604 5.544 -29.152 0.568 -2.244 1.906 H21 CGM 62 CGM H22 H22 H 0 1 N N N -17.578 6.864 -28.827 0.812 -1.150 -1.206 H22 CGM 63 CGM H23 H23 H 0 1 N N N -18.458 6.094 -30.190 -0.904 -1.140 -0.735 H23 CGM 64 CGM H24 H24 H 0 1 N N N -19.433 6.096 -27.319 1.259 -1.109 1.383 H24 CGM 65 CGM H25 H25 H 0 1 N N N -21.277 5.911 -29.717 -0.556 0.138 2.599 H25 CGM 66 CGM H26 H26 H 0 1 N N N -20.444 4.430 -29.134 -1.609 -0.088 1.181 H26 CGM 67 CGM H27 H27 H 0 1 N N N -22.749 5.776 -27.750 -1.362 -2.670 1.535 H27 CGM 68 CGM H28 H28 H 0 1 N N N -20.990 7.897 -28.237 0.873 0.909 -0.630 H28 CGM 69 CGM H29 H29 H 0 1 N N N -21.571 9.347 -29.879 3.030 1.321 -0.983 H29 CGM 70 CGM H30 H30 H 0 1 N N N -23.557 8.555 -30.755 3.984 -0.471 -2.318 H30 CGM 71 CGM H31 H31 H 0 1 N N N -24.162 6.209 -30.279 3.068 -2.756 -2.020 H31 CGM 72 CGM H32 H32 H 0 1 N N N -24.934 6.825 -31.780 4.797 -2.810 -2.440 H32 CGM 73 CGM H33 H33 H 0 1 N N N -23.515 5.728 -31.884 4.280 -3.077 -0.757 H33 CGM 74 CGM H34 H34 H 0 1 N N N -22.224 7.465 -33.285 5.823 -1.282 -0.019 H34 CGM 75 CGM H35 H35 H 0 1 N N N -24.560 7.675 -33.355 6.546 -1.951 -2.196 H35 CGM 76 CGM H36 H36 H 0 1 N N N -22.568 10.275 -32.108 5.520 1.378 -1.490 H36 CGM 77 CGM H38 H38 H 0 1 N N N -20.638 8.197 -34.528 7.522 -0.848 0.556 H38 CGM 78 CGM H39 H39 H 0 1 N N N -20.261 9.631 -35.543 8.342 0.451 1.454 H39 CGM 79 CGM H40 H40 H 0 1 N N N -19.571 9.494 -33.890 6.622 0.105 1.760 H40 CGM 80 CGM H41 H41 H 0 1 N N N -22.079 11.979 -33.612 7.759 1.910 -1.840 H41 CGM 81 CGM H42 H42 H 0 1 N N N -20.351 11.537 -33.394 9.005 1.370 -0.688 H42 CGM 82 CGM H43 H43 H 0 1 N N N -21.041 11.674 -35.047 8.068 0.171 -1.613 H43 CGM 83 CGM H44 H44 H 0 1 N N N -20.140 8.448 -32.404 4.824 0.596 1.379 H44 CGM 84 CGM H45 H45 H 0 1 N N N -19.144 10.129 -31.160 3.996 2.837 1.369 H45 CGM 85 CGM H46 H46 H 0 1 N N N -18.695 10.755 -27.432 0.162 3.773 2.032 H46 CGM 86 CGM H47 H47 H 0 1 N N N -19.014 10.226 -29.119 1.453 2.628 2.468 H47 CGM 87 CGM H48 H48 H 0 1 N N N -20.368 10.354 -27.946 1.452 3.400 0.864 H48 CGM 88 CGM H49 H49 H 0 1 N N N -19.494 7.366 -25.950 -1.249 1.577 -0.644 H49 CGM 89 CGM H50 H50 H 0 1 N N N -20.851 9.044 -25.018 -0.944 3.841 -1.342 H50 CGM 90 CGM H51 H51 H 0 1 N N N -15.658 9.590 -20.214 -6.820 2.062 0.761 H51 CGM 91 CGM H52 H52 H 0 1 N N N -15.132 10.274 -21.790 -7.450 2.007 -0.903 H52 CGM 92 # 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 CGM C15 N SING N N 1 CGM C14 N SING N N 2 CGM N C13 SING N N 3 CGM O5 C16 SING N N 4 CGM C16 C13 SING N N 5 CGM C16 C17 SING N N 6 CGM C13 C12 SING N N 7 CGM C12 O4 SING N N 8 CGM C12 C11 SING N N 9 CGM C18 C17 SING N N 10 CGM C17 O6 SING N N 11 CGM O6 C11 SING N N 12 CGM C11 O3 SING N N 13 CGM O3 C10 SING N N 14 CGM C24 C23 SING N N 15 CGM C22 C23 SING N N 16 CGM C22 C19 SING N N 17 CGM C20 C19 SING N N 18 CGM C20 C21 SING N N 19 CGM C23 C25 SING N N 20 CGM C10 C19 SING N N 21 CGM C10 C8 SING N N 22 CGM C9 C8 SING N N 23 CGM C21 O7 DOUB N N 24 CGM C8 C7 SING N N 25 CGM C25 O8 DOUB N N 26 CGM C25 C26 SING N N 27 CGM C26 C27 DOUB N E 28 CGM C7 O2 SING N N 29 CGM C7 C6 SING N N 30 CGM C6 C5 SING N N 31 CGM C27 C28 SING N N 32 CGM C29 C28 SING N N 33 CGM C28 C30 DOUB N E 34 CGM C5 O1 DOUB N N 35 CGM C5 O SING N N 36 CGM O C2 SING N N 37 CGM C30 C SING N N 38 CGM C C2 SING N N 39 CGM C C1 SING N N 40 CGM C2 C3 SING N N 41 CGM C3 C4 SING N N 42 CGM C6 H1 SING N N 43 CGM C6 H2 SING N N 44 CGM C8 H3 SING N N 45 CGM C4 H4 SING N N 46 CGM C4 H5 SING N N 47 CGM C4 H6 SING N N 48 CGM C2 H7 SING N N 49 CGM C26 H8 SING N N 50 CGM C27 H9 SING N N 51 CGM C29 H10 SING N N 52 CGM C29 H11 SING N N 53 CGM C29 H12 SING N N 54 CGM C30 H13 SING N N 55 CGM C H14 SING N N 56 CGM C1 H15 SING N N 57 CGM C1 H16 SING N N 58 CGM C1 H17 SING N N 59 CGM C23 H18 SING N N 60 CGM C24 H19 SING N N 61 CGM C24 H20 SING N N 62 CGM C24 H21 SING N N 63 CGM C22 H22 SING N N 64 CGM C22 H23 SING N N 65 CGM C19 H24 SING N N 66 CGM C20 H25 SING N N 67 CGM C20 H26 SING N N 68 CGM C21 H27 SING N N 69 CGM C10 H28 SING N N 70 CGM C11 H29 SING N N 71 CGM C17 H30 SING N N 72 CGM C18 H31 SING N N 73 CGM C18 H32 SING N N 74 CGM C18 H33 SING N N 75 CGM C16 H34 SING N N 76 CGM O5 H35 SING N N 77 CGM C13 H36 SING N N 78 CGM C15 H38 SING N N 79 CGM C15 H39 SING N N 80 CGM C15 H40 SING N N 81 CGM C14 H41 SING N N 82 CGM C14 H42 SING N N 83 CGM C14 H43 SING N N 84 CGM C12 H44 SING N N 85 CGM O4 H45 SING N N 86 CGM C9 H46 SING N N 87 CGM C9 H47 SING N N 88 CGM C9 H48 SING N N 89 CGM C7 H49 SING N N 90 CGM O2 H50 SING N N 91 CGM C3 H51 SING N N 92 CGM C3 H52 SING N N 93 # 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 CGM SMILES ACDLabs 12.01 "C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C" CGM InChI InChI 1.03 ;InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 ; CGM InChIKey InChI 1.03 FERSDKADYZRIAA-CQGKBTLCSA-N CGM SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1C)C" CGM SMILES CACTVS 3.385 "CC[CH]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O)C=CC(=C[CH]1C)C" CGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)C" CGM SMILES "OpenEye OEToolkits" 2.0.6 "CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)C)C" # 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 CGM "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside" CGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;2-[(4~{R},5~{S},6~{S},7~{R},9~{R},11~{E},13~{E},15~{S},16~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-(dimethylamino)-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-16-ethyl-5,9,13,15-tetramethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CGM "Create component" 2017-09-22 RCSB CGM "Initial release" 2018-12-19 RCSB #