data_G26
# 
_chem_comp.id                                    G26 
_chem_comp.name                                  "2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHENYLETHYL)AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H38 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GR126045 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        574.734 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G26 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HTF 
_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 
G26 C    C    C 0 1 N N N 18.536 -4.435 -1.269  2.965  0.620  1.281  C    G26 1  
G26 C1   C1   C 0 1 N N S 18.599 -3.315 -2.325  1.453  0.474  1.562  C1   G26 2  
G26 C2   C2   C 0 1 N N R 17.484 -5.052 -3.684  1.514  -1.138 -0.292 C2   G26 3  
G26 C3   C3   C 0 1 N N R 18.392 -5.322 -4.878  0.960  -1.361 -1.700 C3   G26 4  
G26 C4   C4   C 0 1 N N N 18.428 -6.788 -5.293  -0.373 -2.057 -1.611 C4   G26 5  
G26 C5   C5   C 0 1 N N N 17.392 -4.288 -0.263  3.793  -0.074 2.363  C5   G26 6  
G26 C6   C6   C 0 1 N N N 19.871 -4.602 -0.548  3.359  2.093  1.155  C6   G26 7  
G26 C7   C7   C 0 1 N N N 18.452 -1.904 -1.716  1.276  -0.373 2.795  C7   G26 8  
G26 C8   C8   C 0 1 N N R 19.416 -0.117 -0.384  1.170  -0.633 5.215  C8   G26 9  
G26 C9   C9   C 0 1 N N N 19.662 -8.554 -6.409  -2.802 -2.010 -1.437 C9   G26 10 
G26 C10  C10  C 0 1 N N N 20.511 -0.022 0.676   2.531  -1.162 5.669  C10  G26 11 
G26 C11  C11  C 0 1 N N N 18.820 -3.537 -6.413  0.912  0.017  -3.709 C11  G26 12 
G26 C12  C12  C 0 1 N N N 18.199 -2.457 -7.281  0.740  1.347  -4.396 C12  G26 13 
G26 C13  C13  C 0 1 Y N N 17.468 -0.977 -5.403  -0.166 0.878  -6.682 C13  G26 14 
G26 C14  C14  C 0 1 Y N N 18.259 -1.154 -6.523  0.922  1.172  -5.882 C14  G26 15 
G26 C15  C15  C 0 1 Y N N 19.106 -0.151 -6.913  2.176  1.310  -6.446 C15  G26 16 
G26 C16  C16  C 0 1 Y N N 19.160 1.011  -6.187  2.344  1.144  -7.808 C16  G26 17 
G26 C17  C17  C 0 1 Y N N 18.375 1.183  -5.075  1.255  0.850  -8.608 C17  G26 18 
G26 C18  C18  C 0 1 Y N N 17.524 0.187  -4.672  0.000  0.717  -8.044 C18  G26 19 
G26 C19  C19  C 0 1 N N N 19.361 1.111  -1.309  0.553  0.212  6.332  C19  G26 20 
G26 C20  C20  C 0 1 Y N N 18.403 4.645  0.905   -3.248 1.691  5.065  C20  G26 21 
G26 C21  C21  C 0 1 Y N N 19.715 4.254  0.773   -3.161 0.475  5.717  C21  G26 22 
G26 C22  C22  C 0 1 Y N N 20.030 3.124  0.045   -1.931 -0.002 6.127  C22  G26 23 
G26 C23  C23  C 0 1 Y N N 19.039 2.376  -0.546  -0.787 0.734  5.885  C23  G26 24 
G26 C24  C24  C 0 1 Y N N 17.729 2.768  -0.406  -0.874 1.952  5.237  C24  G26 25 
G26 C25  C25  C 0 1 Y N N 17.407 3.902  0.315   -2.104 2.429  4.823  C25  G26 26 
G26 C26  C26  C 0 1 Y N N 18.841 -8.363 -10.095 -5.328 0.420  -0.034 C26  G26 27 
G26 C27  C27  C 0 1 Y N N 17.523 -8.768 -10.111 -5.916 0.903  -1.188 C27  G26 28 
G26 C28  C28  C 0 1 Y N N 16.899 -9.124 -8.933  -5.497 0.443  -2.422 C28  G26 29 
G26 C29  C29  C 0 1 Y N N 17.595 -9.067 -7.743  -4.490 -0.499 -2.503 C29  G26 30 
G26 C30  C30  C 0 1 Y N N 18.913 -8.653 -7.719  -3.901 -0.982 -1.349 C30  G26 31 
G26 C31  C31  C 0 1 Y N N 19.534 -8.309 -8.903  -4.323 -0.525 -0.115 C31  G26 32 
G26 N    N    N 0 1 N N N 17.567 -3.654 -3.323  0.703  -0.137 0.461  N    G26 33 
G26 N1   N1   N 0 1 N N N 19.530 -1.377 -1.139  1.341  0.191  4.016  N1   G26 34 
G26 N2   N2   N 0 1 N N N 17.963 -4.425 -5.957  0.793  -0.068 -2.369 N2   G26 35 
G26 N3   N3   N 0 1 N N N 19.573 -7.220 -5.805  -1.506 -1.333 -1.524 N3   G26 36 
G26 O    O    O 0 1 N N N 17.396 -1.288 -1.729  1.075  -1.565 2.688  O    G26 37 
G26 O1   O1   O 0 1 N N N 17.455 -7.516 -5.215  -0.426 -3.268 -1.619 O1   G26 38 
G26 O2   O2   O 0 1 N N N 20.009 -3.569 -6.139  1.158  -0.974 -4.361 O2   G26 39 
G26 O4   O4   O 0 1 N N N 21.783 0.104  0.063   3.395  -0.063 5.966  O4   G26 40 
G26 S    S    S 0 1 N N N 18.132 -5.943 -2.250  3.133  -0.247 -0.337 S    G26 41 
G26 H1   H1   H 0 1 N N N 19.602 -3.263 -2.809  1.037  1.462  1.758  H1   G26 42 
G26 H2   H2   H 0 1 N N N 16.445 -5.356 -3.950  1.593  -2.079 0.253  H2   G26 43 
G26 H3   H3   H 0 1 N N N 19.451 -5.109 -4.603  1.655  -1.978 -2.271 H3   G26 44 
G26 H51  1H5  H 0 1 N N N 17.346 -5.098 0.501   4.851  -0.003 2.113  H51  G26 45 
G26 H52  2H5  H 0 1 N N N 17.433 -3.289 0.230   3.614  0.409  3.324  H52  G26 46 
G26 H53  3H5  H 0 1 N N N 16.415 -4.197 -0.793  3.503  -1.123 2.425  H53  G26 47 
G26 H61  1H6  H 0 1 N N N 19.825 -5.412 0.216   4.417  2.166  0.903  H61  G26 48 
G26 H62  2H6  H 0 1 N N N 20.705 -4.767 -1.268  2.765  2.562  0.370  H62  G26 49 
G26 H63  3H6  H 0 1 N N N 20.216 -3.640 -0.101  3.175  2.600  2.102  H63  G26 50 
G26 H8   H8   H 0 1 N N N 18.440 -0.123 0.155   0.511  -1.471 4.988  H8   G26 51 
G26 H91  1H9  H 0 1 N N N 19.323 -9.340 -5.694  -2.951 -2.625 -2.325 H91  G26 52 
G26 H92  2H9  H 0 1 N N N 20.725 -8.867 -6.531  -2.824 -2.641 -0.549 H92  G26 53 
G26 H101 1H10 H 0 0 N N N 20.316 0.802  1.401   2.404  -1.776 6.561  H101 G26 54 
G26 H102 2H10 H 0 0 N N N 20.476 -0.880 1.387   2.970  -1.765 4.874  H102 G26 55 
G26 H121 1H12 H 0 0 N N N 18.670 -2.390 -8.289  -0.259 1.733  -4.196 H121 G26 56 
G26 H122 2H12 H 0 0 N N N 17.166 -2.713 -7.615  1.483  2.050  -4.020 H122 G26 57 
G26 H13  H13  H 0 1 N N N 16.779 -1.778 -5.086  -1.147 0.774  -6.242 H13  G26 58 
G26 H15  H15  H 0 1 N N N 19.740 -0.278 -7.806  3.027  1.540  -5.821 H15  G26 59 
G26 H16  H16  H 0 1 N N N 19.843 1.817  -6.501  3.324  1.248  -8.248 H16  G26 60 
G26 H17  H17  H 0 1 N N N 18.428 2.124  -4.503  1.385  0.723  -9.672 H17  G26 61 
G26 H18  H18  H 0 1 N N N 16.895 0.319  -3.775  -0.850 0.487  -8.669 H18  G26 62 
G26 H191 1H19 H 0 0 N N N 20.303 1.219  -1.895  0.426  -0.401 7.224  H191 G26 63 
G26 H192 2H19 H 0 0 N N N 18.647 0.952  -2.151  1.212  1.050  6.559  H192 G26 64 
G26 H20  H20  H 0 1 N N N 18.150 5.550  1.481   -4.209 2.065  4.744  H20  G26 65 
G26 H21  H21  H 0 1 N N N 20.513 4.846  1.250   -4.055 -0.100 5.905  H21  G26 66 
G26 H22  H22  H 0 1 N N N 21.083 2.815  -0.065  -1.864 -0.952 6.636  H22  G26 67 
G26 H24  H24  H 0 1 N N N 16.930 2.168  -0.875  0.019  2.528  5.049  H24  G26 68 
G26 H25  H25  H 0 1 N N N 16.354 4.214  0.419   -2.171 3.379  4.314  H25  G26 69 
G26 H26  H26  H 0 1 N N N 19.341 -8.081 -11.036 -5.655 0.780  0.929  H26  G26 70 
G26 H27  H27  H 0 1 N N N 16.969 -8.807 -11.064 -6.703 1.641  -1.125 H27  G26 71 
G26 H28  H28  H 0 1 N N N 15.846 -9.453 -8.942  -5.957 0.821  -3.324 H28  G26 72 
G26 H29  H29  H 0 1 N N N 17.093 -9.354 -6.803  -4.163 -0.859 -3.468 H29  G26 73 
G26 H31  H31  H 0 1 N N N 20.589 -7.989 -8.896  -3.863 -0.903 0.786  H31  G26 74 
G26 HN   HN   H 0 1 N N N 17.690 -3.084 -4.160  -0.064 -0.642 0.879  HN   G26 75 
G26 HN1  HN1  H 0 1 N N N 20.391 -1.907 -1.267  1.502  1.144  4.102  HN1  G26 76 
G26 HN2  HN2  H 0 1 N N N 17.045 -4.418 -6.401  0.596  0.725  -1.847 HN2  G26 77 
G26 HN3  HN3  H 0 1 N N N 20.346 -6.559 -5.737  -1.463 -0.364 -1.518 HN3  G26 78 
G26 HO4  HO4  H 0 1 N N N 22.464 0.163  0.722   4.240  -0.440 6.248  HO4  G26 79 
# 
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 
G26 C   C1   SING N N 1  
G26 C   C5   SING N N 2  
G26 C   C6   SING N N 3  
G26 C   S    SING N N 4  
G26 C1  C7   SING N N 5  
G26 C1  N    SING N N 6  
G26 C1  H1   SING N N 7  
G26 C2  C3   SING N N 8  
G26 C2  N    SING N N 9  
G26 C2  S    SING N N 10 
G26 C2  H2   SING N N 11 
G26 C3  C4   SING N N 12 
G26 C3  N2   SING N N 13 
G26 C3  H3   SING N N 14 
G26 C4  N3   SING N N 15 
G26 C4  O1   DOUB N N 16 
G26 C5  H51  SING N N 17 
G26 C5  H52  SING N N 18 
G26 C5  H53  SING N N 19 
G26 C6  H61  SING N N 20 
G26 C6  H62  SING N N 21 
G26 C6  H63  SING N N 22 
G26 C7  N1   SING N N 23 
G26 C7  O    DOUB N N 24 
G26 C8  C10  SING N N 25 
G26 C8  C19  SING N N 26 
G26 C8  N1   SING N N 27 
G26 C8  H8   SING N N 28 
G26 C9  C30  SING N N 29 
G26 C9  N3   SING N N 30 
G26 C9  H91  SING N N 31 
G26 C9  H92  SING N N 32 
G26 C10 O4   SING N N 33 
G26 C10 H101 SING N N 34 
G26 C10 H102 SING N N 35 
G26 C11 C12  SING N N 36 
G26 C11 N2   SING N N 37 
G26 C11 O2   DOUB N N 38 
G26 C12 C14  SING N N 39 
G26 C12 H121 SING N N 40 
G26 C12 H122 SING N N 41 
G26 C13 C14  DOUB Y N 42 
G26 C13 C18  SING Y N 43 
G26 C13 H13  SING N N 44 
G26 C14 C15  SING Y N 45 
G26 C15 C16  DOUB Y N 46 
G26 C15 H15  SING N N 47 
G26 C16 C17  SING Y N 48 
G26 C16 H16  SING N N 49 
G26 C17 C18  DOUB Y N 50 
G26 C17 H17  SING N N 51 
G26 C18 H18  SING N N 52 
G26 C19 C23  SING N N 53 
G26 C19 H191 SING N N 54 
G26 C19 H192 SING N N 55 
G26 C20 C21  DOUB Y N 56 
G26 C20 C25  SING Y N 57 
G26 C20 H20  SING N N 58 
G26 C21 C22  SING Y N 59 
G26 C21 H21  SING N N 60 
G26 C22 C23  DOUB Y N 61 
G26 C22 H22  SING N N 62 
G26 C23 C24  SING Y N 63 
G26 C24 C25  DOUB Y N 64 
G26 C24 H24  SING N N 65 
G26 C25 H25  SING N N 66 
G26 C26 C27  DOUB Y N 67 
G26 C26 C31  SING Y N 68 
G26 C26 H26  SING N N 69 
G26 C27 C28  SING Y N 70 
G26 C27 H27  SING N N 71 
G26 C28 C29  DOUB Y N 72 
G26 C28 H28  SING N N 73 
G26 C29 C30  SING Y N 74 
G26 C29 H29  SING N N 75 
G26 C30 C31  DOUB Y N 76 
G26 C31 H31  SING N N 77 
G26 N   HN   SING N N 78 
G26 N1  HN1  SING N N 79 
G26 N2  HN2  SING N N 80 
G26 N3  HN3  SING N N 81 
G26 O4  HO4  SING N N 82 
# 
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 
G26 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)NC(Cc3ccccc3)CO)(C)C)Cc4ccccc4 
G26 InChI            InChI                1.02b 
InChI=1/C32H38N4O4S/c1-32(2)28(30(40)34-25(21-37)18-22-12-6-3-7-13-22)36-31(41-32)27(29(39)33-20-24-16-10-5-11-17-24)35-26(38)19-23-14-8-4-9-15-23/h3-17,25,27-28,31,36-37H,18-21H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t25-,27-,28+,31-/m1/s1/f/h33-35H 
G26 InChIKey         InChI                1.02b USQYZVYUUXQZHL-AYGSVTKLDV 
G26 SMILES_CANONICAL CACTVS               3.341 CC1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)Cc2ccccc2)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4 
G26 SMILES           CACTVS               3.341 CC1(C)S[CH](N[CH]1C(=O)N[CH](CO)Cc2ccccc2)[CH](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4 
G26 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)CO)C 
G26 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)NC(Cc4ccccc4)CO)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 
G26 "SYSTEMATIC NAME" ACDLabs              10.04 (2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide                
G26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S)-N-[(2R)-1-hydroxy-3-phenyl-propan-2-yl]-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)-2-(phenylmethylamino)ethyl]-1,3-thiazolidine-4-carboxamide 
# 
