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 
# 
