data_2G0 # _chem_comp.id 2G0 _chem_comp.name "(2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H45 N5 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-30 _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 543.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2G0 _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 3DCQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 2G0 C1 C1 C 0 1 N N S 12.166 45.109 8.721 4.791 -1.288 0.077 C1 2G0 1 2G0 C2 C2 C 0 1 N N S 13.092 44.916 7.506 5.727 -2.389 -0.427 C2 2G0 2 2G0 O2 O2 O 0 1 N N N 12.411 44.212 6.483 5.589 -2.523 -1.843 O2 2G0 3 2G0 C3 C3 C 0 1 N N R 13.517 46.301 6.993 7.173 -2.013 -0.088 C3 2G0 4 2G0 O3 O3 O 0 1 N N N 14.443 46.183 5.923 7.329 -1.943 1.331 O3 2G0 5 2G0 C4 C4 C 0 1 N N S 14.167 47.088 8.096 7.494 -0.649 -0.707 C4 2G0 6 2G0 O4 O4 O 0 1 N N N 15.393 46.478 8.447 8.816 -0.256 -0.336 O4 2G0 7 2G0 C5 C5 C 0 1 N N S 13.263 47.159 9.319 6.489 0.385 -0.192 C5 2G0 8 2G0 O5 O5 O 0 1 N N N 12.899 45.822 9.741 5.163 -0.040 -0.513 O5 2G0 9 2G0 C6 C6 C 0 1 N N N 13.959 47.845 10.483 6.628 0.519 1.326 C6 2G0 10 2G0 C7 C7 C 0 1 N N N 10.831 45.770 8.324 3.350 -1.626 -0.311 C7 2G0 11 2G0 C8 C8 C 0 1 N N N 10.238 46.093 9.693 2.416 -0.608 0.289 C8 2G0 12 2G0 O6 O6 O 0 1 N N N 9.927 45.192 10.470 2.859 0.300 0.962 O6 2G0 13 2G0 N1 N1 N 0 1 N N N 10.016 47.354 10.010 1.088 -0.705 0.079 N1 2G0 14 2G0 C9 C9 C 0 1 N N S 9.606 47.812 11.334 0.180 0.285 0.663 C9 2G0 15 2G0 C10 C10 C 0 1 N N N 8.474 46.969 11.871 -1.189 -0.324 0.828 C10 2G0 16 2G0 O7 O7 O 0 1 N N N 8.559 46.580 13.085 -1.496 -1.307 0.188 O7 2G0 17 2G0 C11 C11 C 0 1 N N N 9.197 49.309 11.259 0.088 1.501 -0.261 C11 2G0 18 2G0 C12 C12 C 0 1 N N N 10.406 50.276 11.221 1.443 2.210 -0.306 C12 2G0 19 2G0 C13 C13 C 0 1 N N N 10.043 51.755 11.058 1.352 3.426 -1.230 C13 2G0 20 2G0 C14 C14 C 0 1 N N N 11.329 52.579 10.912 2.707 4.135 -1.275 C14 2G0 21 2G0 N2 N2 N 0 1 N N N 12.006 52.213 9.656 2.619 5.303 -2.163 N2 2G0 22 2G0 N3 N3 N 0 1 N N N 7.357 46.763 11.172 -2.071 0.223 1.688 N3 2G0 23 2G0 C15 C15 C 0 1 N N S 6.220 45.998 11.706 -3.466 -0.204 1.872 C15 2G0 24 2G0 C16 C16 C 0 1 N N N 6.503 44.548 12.099 -4.217 -0.076 0.572 C16 2G0 25 2G0 O8 O8 O 0 1 N N N 5.652 43.896 12.709 -3.649 0.332 -0.419 O8 2G0 26 2G0 C17 C17 C 0 1 N N N 5.169 46.107 10.602 -4.093 0.724 2.934 C17 2G0 27 2G0 C18 C18 C 0 1 N N N 5.980 46.364 9.353 -3.185 1.980 2.877 C18 2G0 28 2G0 C19 C19 C 0 1 N N N 7.072 47.283 9.823 -1.796 1.346 2.602 C19 2G0 29 2G0 N4 N4 N 0 1 N N N 7.682 44.046 11.734 -5.520 -0.416 0.510 N4 2G0 30 2G0 C20 C20 C 0 1 N N S 8.088 42.683 12.062 -6.250 -0.292 -0.754 C20 2G0 31 2G0 C21 C21 C 0 1 N N N 8.700 42.669 13.466 -6.760 1.119 -0.903 C21 2G0 32 2G0 O9 O9 O 0 1 N N N 9.070 43.767 13.938 -6.535 1.939 -0.039 O9 2G0 33 2G0 C22 C22 C 0 1 N N N 9.131 42.197 11.047 -7.432 -1.263 -0.758 C22 2G0 34 2G0 C23 C23 C 0 1 N N N 8.733 41.392 9.802 -6.909 -2.701 -0.732 C23 2G0 35 2G0 C24 C24 C 0 1 N N N 7.299 41.606 9.406 -8.087 -3.670 -0.610 C24 2G0 36 2G0 C25 C25 C 0 1 N N N 9.681 41.754 8.682 -6.144 -2.989 -2.025 C25 2G0 37 2G0 N5 N5 N 0 1 N N N 8.832 41.575 14.071 -7.465 1.469 -1.997 N5 2G0 38 2G0 H1 H1 H 0 1 N N N 11.869 44.135 9.137 4.868 -1.214 1.161 H1 2G0 39 2G0 H2 H2 H 0 1 N N N 13.978 44.334 7.800 5.472 -3.333 0.054 H2 2G0 40 2G0 HO2 HO2 H 0 1 N N N 12.259 44.792 5.746 6.154 -3.204 -2.231 HO2 2G0 41 2G0 H3 H3 H 0 1 N N N 12.612 46.817 6.641 7.850 -2.767 -0.492 H3 2G0 42 2G0 HO3 HO3 H 0 1 N N N 13.973 46.157 5.098 8.222 -1.709 1.617 HO3 2G0 43 2G0 H4 H4 H 0 1 N N N 14.346 48.112 7.738 7.425 -0.717 -1.793 H4 2G0 44 2G0 HO4 HO4 H 0 1 N N N 15.915 46.341 7.665 9.087 0.601 -0.694 HO4 2G0 45 2G0 H5 H5 H 0 1 N N N 12.371 47.737 9.036 6.686 1.348 -0.662 H5 2G0 46 2G0 H6 H6 H 0 1 N N N 15.017 48.011 10.232 7.674 0.685 1.582 H6 2G0 47 2G0 H6A H6A H 0 1 N N N 13.474 48.812 10.682 6.031 1.363 1.672 H6A 2G0 48 2G0 H6B H6B H 0 1 N N N 13.890 47.209 11.378 6.277 -0.395 1.805 H6B 2G0 49 2G0 H7 H7 H 0 1 N N N 10.978 46.671 7.710 3.253 -1.612 -1.397 H7 2G0 50 2G0 H7A H7A H 0 1 N N N 10.187 45.136 7.696 3.096 -2.618 0.064 H7A 2G0 51 2G0 HN1 HN1 H 0 1 N N N 10.137 48.043 9.295 0.734 -1.430 -0.458 HN1 2G0 52 2G0 H9 H9 H 0 1 N N N 10.453 47.706 12.028 0.559 0.596 1.637 H9 2G0 53 2G0 H11 H11 H 0 1 N N N 8.609 49.459 10.341 -0.185 1.175 -1.264 H11 2G0 54 2G0 H11A H11A H 0 0 N N N 8.624 49.537 12.170 -0.669 2.188 0.117 H11A 2G0 55 2G0 H12 H12 H 0 1 N N N 10.951 50.168 12.170 1.717 2.536 0.698 H12 2G0 56 2G0 H12A H12A H 0 0 N N N 10.998 50.001 10.336 2.201 1.523 -0.683 H12A 2G0 57 2G0 H13 H13 H 0 1 N N N 9.420 51.884 10.161 1.079 3.100 -2.234 H13 2G0 58 2G0 H13A H13A H 0 0 N N N 9.484 52.097 11.942 0.595 4.113 -0.853 H13A 2G0 59 2G0 H14 H14 H 0 1 N N N 11.079 53.650 10.895 2.980 4.462 -0.272 H14 2G0 60 2G0 H14A H14A H 0 0 N N N 11.996 52.372 11.762 3.464 3.448 -1.653 H14A 2G0 61 2G0 HN2 HN2 H 0 1 N N N 11.330 52.130 8.924 3.503 5.789 -2.210 HN2 2G0 62 2G0 HN2A HN2A H 0 0 N N N 12.670 52.921 9.417 2.305 5.035 -3.083 HN2A 2G0 63 2G0 H15 H15 H 0 1 N N N 5.904 46.415 12.674 -3.494 -1.238 2.216 H15 2G0 64 2G0 H17 H17 H 0 1 N N N 4.581 45.181 10.515 -5.119 0.977 2.667 H17 2G0 65 2G0 H17A H17A H 0 0 N N N 4.432 46.900 10.797 -4.052 0.263 3.921 H17A 2G0 66 2G0 H18 H18 H 0 1 N N N 6.390 45.430 8.940 -3.484 2.642 2.064 H18 2G0 67 2G0 H18A H18A H 0 0 N N N 5.381 46.798 8.539 -3.189 2.509 3.830 H18A 2G0 68 2G0 H19 H19 H 0 1 N N N 6.745 48.333 9.847 -1.354 0.981 3.529 H19 2G0 69 2G0 H19A H19A H 0 0 N N N 7.951 47.294 9.162 -1.136 2.071 2.126 H19A 2G0 70 2G0 HN4 HN4 H 0 1 N N N 8.312 44.625 11.216 -5.974 -0.742 1.303 HN4 2G0 71 2G0 H20 H20 H 0 1 N N N 7.212 42.018 12.029 -5.583 -0.527 -1.583 H20 2G0 72 2G0 H22 H22 H 0 1 N N N 9.619 43.107 10.667 -8.051 -1.086 0.121 H22 2G0 73 2G0 H22A H22A H 0 0 N N N 9.714 41.468 11.630 -8.026 -1.109 -1.658 H22A 2G0 74 2G0 H23 H23 H 0 1 N N N 8.813 40.319 10.031 -6.243 -2.830 0.121 H23 2G0 75 2G0 H24 H24 H 0 1 N N N 6.673 41.658 10.309 -8.754 -3.541 -1.463 H24 2G0 76 2G0 H24A H24A H 0 0 N N N 7.211 42.547 8.844 -7.715 -4.694 -0.592 H24A 2G0 77 2G0 H24B H24B H 0 0 N N N 6.964 40.769 8.776 -8.633 -3.465 0.311 H24B 2G0 78 2G0 H25 H25 H 0 1 N N N 9.120 41.842 7.740 -6.810 -2.860 -2.878 H25 2G0 79 2G0 H25A H25A H 0 0 N N N 10.168 42.714 8.910 -5.305 -2.299 -2.112 H25A 2G0 80 2G0 H25B H25B H 0 0 N N N 10.446 40.970 8.581 -5.772 -4.014 -2.007 H25B 2G0 81 2G0 HN5 HN5 H 0 1 N N N 8.477 40.842 13.490 -7.645 0.812 -2.688 HN5 2G0 82 2G0 HN5A HN5A H 0 0 N N N 9.227 41.457 14.982 -7.793 2.376 -2.093 HN5A 2G0 83 # 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 2G0 C1 C2 SING N N 1 2G0 C1 O5 SING N N 2 2G0 C1 C7 SING N N 3 2G0 C2 O2 SING N N 4 2G0 C2 C3 SING N N 5 2G0 C3 O3 SING N N 6 2G0 C3 C4 SING N N 7 2G0 C4 O4 SING N N 8 2G0 C4 C5 SING N N 9 2G0 C5 O5 SING N N 10 2G0 C5 C6 SING N N 11 2G0 C7 C8 SING N N 12 2G0 C8 O6 DOUB N N 13 2G0 C8 N1 SING N N 14 2G0 N1 C9 SING N N 15 2G0 C9 C10 SING N N 16 2G0 C9 C11 SING N N 17 2G0 C10 O7 DOUB N N 18 2G0 C10 N3 SING N N 19 2G0 C11 C12 SING N N 20 2G0 C12 C13 SING N N 21 2G0 C13 C14 SING N N 22 2G0 C14 N2 SING N N 23 2G0 N3 C15 SING N N 24 2G0 N3 C19 SING N N 25 2G0 C15 C16 SING N N 26 2G0 C15 C17 SING N N 27 2G0 C16 O8 DOUB N N 28 2G0 C16 N4 SING N N 29 2G0 C17 C18 SING N N 30 2G0 C18 C19 SING N N 31 2G0 N4 C20 SING N N 32 2G0 C20 C21 SING N N 33 2G0 C20 C22 SING N N 34 2G0 C21 O9 DOUB N N 35 2G0 C21 N5 SING N N 36 2G0 C22 C23 SING N N 37 2G0 C23 C24 SING N N 38 2G0 C23 C25 SING N N 39 2G0 C1 H1 SING N N 40 2G0 C2 H2 SING N N 41 2G0 O2 HO2 SING N N 42 2G0 C3 H3 SING N N 43 2G0 O3 HO3 SING N N 44 2G0 C4 H4 SING N N 45 2G0 O4 HO4 SING N N 46 2G0 C5 H5 SING N N 47 2G0 C6 H6 SING N N 48 2G0 C6 H6A SING N N 49 2G0 C6 H6B SING N N 50 2G0 C7 H7 SING N N 51 2G0 C7 H7A SING N N 52 2G0 N1 HN1 SING N N 53 2G0 C9 H9 SING N N 54 2G0 C11 H11 SING N N 55 2G0 C11 H11A SING N N 56 2G0 C12 H12 SING N N 57 2G0 C12 H12A SING N N 58 2G0 C13 H13 SING N N 59 2G0 C13 H13A SING N N 60 2G0 C14 H14 SING N N 61 2G0 C14 H14A SING N N 62 2G0 N2 HN2 SING N N 63 2G0 N2 HN2A SING N N 64 2G0 C15 H15 SING N N 65 2G0 C17 H17 SING N N 66 2G0 C17 H17A SING N N 67 2G0 C18 H18 SING N N 68 2G0 C18 H18A SING N N 69 2G0 C19 H19 SING N N 70 2G0 C19 H19A SING N N 71 2G0 N4 HN4 SING N N 72 2G0 C20 H20 SING N N 73 2G0 C22 H22 SING N N 74 2G0 C22 H22A SING N N 75 2G0 C23 H23 SING N N 76 2G0 C24 H24 SING N N 77 2G0 C24 H24A SING N N 78 2G0 C24 H24B SING N N 79 2G0 C25 H25 SING N N 80 2G0 C25 H25A SING N N 81 2G0 C25 H25B SING N N 82 2G0 N5 HN5 SING N N 83 2G0 N5 HN5A 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 2G0 SMILES ACDLabs 10.04 "O=C(NC(C(=O)N1C(C(=O)NC(C(=O)N)CC(C)C)CCC1)CCCCN)CC2OC(C(O)C(O)C2O)C" 2G0 SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(N)=O" 2G0 SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCCCN)NC(=O)C[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)C(N)=O" 2G0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N)O)O)O" 2G0 SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)CC(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N)O)O)O" 2G0 InChI InChI 1.03 "InChI=1S/C25H45N5O8/c1-13(2)11-16(23(27)35)29-24(36)17-8-6-10-30(17)25(37)15(7-4-5-9-26)28-19(31)12-18-21(33)22(34)20(32)14(3)38-18/h13-18,20-22,32-34H,4-12,26H2,1-3H3,(H2,27,35)(H,28,31)(H,29,36)/t14-,15-,16-,17-,18-,20+,21+,22+/m0/s1" 2G0 InChIKey InChI 1.03 GOIFOXKHMWJIPQ-OXQNIBOTSA-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 2G0 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide (non-preferred name)" 2G0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]-1-[(2S)-6-amino-2-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]ethanoylamino]hexanoyl]pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2G0 "Create component" 2008-06-30 PDBJ 2G0 "Modify descriptor" 2011-06-04 RCSB #