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                    2009-01-09 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h28-29H,27H2 
2G0 InChIKey         InChI                1.02b GOIFOXKHMWJIPQ-XIZIECHGDQ 
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 
# 
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                           
# 
