data_8AW
# 
_chem_comp.id                                    8AW 
_chem_comp.name                                  "1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H35 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-06 
_chem_comp.pdbx_modified_date                    2013-06-14 
_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                        493.661 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8AW 
_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        4K9X 
_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 
8AW O06 O06 O 0 1 N N N 15.716 12.650 9.650  -5.004 -0.733 0.458  O06 8AW 1  
8AW C05 C05 C 0 1 N N N 14.919 13.427 10.165 -4.156 -0.069 1.015  C05 8AW 2  
8AW C03 C03 C 0 1 N N S 13.680 12.885 10.843 -4.443 0.547  2.359  C03 8AW 3  
8AW C02 C02 C 0 1 N N N 13.912 11.448 11.316 -5.865 0.185  2.793  C02 8AW 4  
8AW C01 C01 C 0 1 N N N 14.754 11.404 12.575 -6.114 0.704  4.210  C01 8AW 5  
8AW C04 C04 C 0 1 N N N 12.467 12.960 9.909  -4.312 2.068  2.262  C04 8AW 6  
8AW N07 N07 N 0 1 N N N 15.073 14.766 10.126 -2.953 0.113  0.433  N07 8AW 7  
8AW C08 C08 C 0 1 N N R 15.930 15.626 10.962 -2.672 -0.491 -0.872 C08 8AW 8  
8AW C29 C29 C 0 1 N N N 17.437 15.222 10.925 -3.184 0.429  -1.981 C29 8AW 9  
8AW C30 C30 C 0 1 Y N N 18.457 16.338 10.688 -4.686 0.525  -1.902 C30 8AW 10 
8AW C31 C31 C 0 1 Y N N 19.031 16.519 9.417  -5.473 -0.375 -2.595 C31 8AW 11 
8AW C32 C32 C 0 1 Y N N 19.963 17.528 9.175  -6.851 -0.287 -2.523 C32 8AW 12 
8AW C33 C33 C 0 1 Y N N 20.326 18.371 10.218 -7.441 0.700  -1.756 C33 8AW 13 
8AW C34 C34 C 0 1 Y N N 19.759 18.197 11.483 -6.654 1.599  -1.062 C34 8AW 14 
8AW C35 C35 C 0 1 Y N N 18.836 17.181 11.732 -5.276 1.508  -1.131 C35 8AW 15 
8AW C09 C09 C 0 1 N N N 15.628 17.104 10.615 -1.163 -0.688 -1.028 C09 8AW 16 
8AW C10 C10 C 0 1 N N N 16.140 17.517 9.230  -0.671 -1.705 0.004  C10 8AW 17 
8AW C11 C11 C 0 1 N N R 15.290 18.559 8.529  0.838  -1.902 -0.152 C11 8AW 18 
8AW C12 C12 C 0 1 N N N 14.879 17.998 7.165  1.309  -3.009 0.793  C12 8AW 19 
8AW C13 C13 C 0 1 Y N N 14.297 19.059 6.262  2.770  -3.287 0.553  C13 8AW 20 
8AW C14 C14 C 0 1 Y N N 14.857 19.257 5.002  3.149  -4.234 -0.380 C14 8AW 21 
8AW C15 C15 C 0 1 Y N N 14.336 20.233 4.147  4.490  -4.485 -0.605 C15 8AW 22 
8AW C16 C16 C 0 1 Y N N 13.262 21.017 4.560  5.451  -3.790 0.104  C16 8AW 23 
8AW C17 C17 C 0 1 Y N N 12.695 20.820 5.824  5.073  -2.842 1.036  C17 8AW 24 
8AW C18 C18 C 0 1 Y N N 13.210 19.839 6.677  3.732  -2.591 1.261  C18 8AW 25 
8AW N19 N19 N 0 1 N N N 16.042 19.807 8.440  1.530  -0.652 0.176  N19 8AW 26 
8AW C20 C20 C 0 1 N N N 17.087 20.097 7.646  2.747  -0.400 -0.343 C20 8AW 27 
8AW O21 O21 O 0 1 N N N 17.678 19.320 6.912  3.272  -1.209 -1.083 O21 8AW 28 
8AW O22 O22 O 0 1 N N N 17.529 21.477 7.686  3.383  0.748  -0.042 O22 8AW 29 
8AW C23 C23 C 0 1 N N N 18.775 21.865 7.141  4.691  0.953  -0.637 C23 8AW 30 
8AW C24 C24 C 0 1 Y N N 19.640 22.267 8.290  5.244  2.281  -0.189 C24 8AW 31 
8AW C25 C25 C 0 1 Y N N 20.995 22.465 8.476  5.995  2.495  0.896  C25 8AW 32 
8AW N26 N26 N 0 1 Y N N 21.347 22.836 9.724  6.356  3.750  1.072  N26 8AW 33 
8AW C27 C27 C 0 1 Y N N 20.284 22.926 10.565 5.952  4.607  0.196  C27 8AW 34 
8AW S28 S28 S 0 1 Y N N 18.796 22.549 9.732  5.022  3.826  -1.008 S28 8AW 35 
8AW H1  H1  H 0 1 N N N 13.470 13.506 11.726 -3.732 0.167  3.093  H1  8AW 36 
8AW H2  H2  H 0 1 N N N 12.939 10.978 11.521 -6.581 0.640  2.108  H2  8AW 37 
8AW H3  H3  H 0 1 N N N 14.429 10.890 10.521 -5.985 -0.898 2.777  H3  8AW 38 
8AW H4  H4  H 0 1 N N N 14.899 10.358 12.883 -5.994 1.788  4.227  H4  8AW 39 
8AW H5  H5  H 0 1 N N N 15.732 11.867 12.378 -7.127 0.446  4.519  H5  8AW 40 
8AW H6  H6  H 0 1 N N N 14.242 11.955 13.378 -5.398 0.249  4.895  H6  8AW 41 
8AW H7  H7  H 0 1 N N N 11.581 12.561 10.425 -5.023 2.448  1.529  H7  8AW 42 
8AW H8  H8  H 0 1 N N N 12.286 14.008 9.627  -4.519 2.514  3.235  H8  8AW 43 
8AW H9  H9  H 0 1 N N N 12.664 12.366 9.005  -3.299 2.326  1.953  H9  8AW 44 
8AW H10 H10 H 0 1 N N N 14.530 15.242 9.434  -2.274 0.643  0.878  H10 8AW 45 
8AW H11 H11 H 0 1 N N N 15.605 15.485 12.003 -3.173 -1.457 -0.941 H11 8AW 46 
8AW H12 H12 H 0 1 N N N 17.562 14.484 10.119 -2.750 1.422  -1.859 H12 8AW 47 
8AW H13 H13 H 0 1 N N N 17.678 14.754 11.891 -2.896 0.024  -2.951 H13 8AW 48 
8AW H14 H14 H 0 1 N N N 18.744 15.862 8.610  -5.012 -1.146 -3.194 H14 8AW 49 
8AW H15 H15 H 0 1 N N N 20.395 17.652 8.193  -7.466 -0.990 -3.066 H15 8AW 50 
8AW H16 H16 H 0 1 N N N 21.045 19.159 10.051 -8.517 0.769  -1.700 H16 8AW 51 
8AW H17 H17 H 0 1 N N N 20.041 18.863 12.285 -7.115 2.371  -0.463 H17 8AW 52 
8AW H18 H18 H 0 1 N N N 18.421 17.049 12.720 -4.661 2.209  -0.585 H18 8AW 53 
8AW H19 H19 H 0 1 N N N 16.107 17.745 11.370 -0.946 -1.054 -2.031 H19 8AW 54 
8AW H20 H20 H 0 1 N N N 14.539 17.254 10.644 -0.654 0.263  -0.870 H20 8AW 55 
8AW H21 H21 H 0 1 N N N 16.175 16.619 8.595  -0.888 -1.339 1.007  H21 8AW 56 
8AW H22 H22 H 0 1 N N N 17.155 17.924 9.347  -1.180 -2.657 -0.153 H22 8AW 57 
8AW H23 H23 H 0 1 N N N 14.380 18.725 9.124  1.063  -2.182 -1.181 H23 8AW 58 
8AW H24 H24 H 0 1 N N N 14.125 17.211 7.318  1.165  -2.690 1.826  H24 8AW 59 
8AW H25 H25 H 0 1 N N N 15.766 17.566 6.678  0.731  -3.914 0.609  H25 8AW 60 
8AW H26 H26 H 0 1 N N N 15.696 18.655 4.685  2.398  -4.777 -0.934 H26 8AW 61 
8AW H27 H27 H 0 1 N N N 14.766 20.379 3.167  4.786  -5.226 -1.333 H27 8AW 62 
8AW H28 H28 H 0 1 N N N 12.866 21.778 3.904  6.499  -3.987 -0.071 H28 8AW 63 
8AW H29 H29 H 0 1 N N N 11.859 21.426 6.141  5.824  -2.299 1.590  H29 8AW 64 
8AW H30 H30 H 0 1 N N N 12.772 19.683 7.652  3.436  -1.848 1.987  H30 8AW 65 
8AW H31 H31 H 0 1 N N N 15.741 20.541 9.048  1.111  -0.007 0.766  H31 8AW 66 
8AW H32 H32 H 0 1 N N N 19.231 21.023 6.600  5.363  0.155  -0.321 H32 8AW 67 
8AW H33 H33 H 0 1 N N N 18.640 22.713 6.453  4.602  0.944  -1.723 H33 8AW 68 
8AW H34 H34 H 0 1 N N N 21.716 22.333 7.683  6.282  1.704  1.572  H34 8AW 69 
8AW H35 H35 H 0 1 N N N 20.350 23.195 11.609 6.173  5.664  0.217  H35 8AW 70 
# 
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 
8AW C15 C16 DOUB Y N 1  
8AW C15 C14 SING Y N 2  
8AW C16 C17 SING Y N 3  
8AW C14 C13 DOUB Y N 4  
8AW C17 C18 DOUB Y N 5  
8AW C13 C18 SING Y N 6  
8AW C13 C12 SING N N 7  
8AW O21 C20 DOUB N N 8  
8AW C23 O22 SING N N 9  
8AW C23 C24 SING N N 10 
8AW C12 C11 SING N N 11 
8AW C20 O22 SING N N 12 
8AW C20 N19 SING N N 13 
8AW C24 C25 DOUB Y N 14 
8AW C24 S28 SING Y N 15 
8AW N19 C11 SING N N 16 
8AW C25 N26 SING Y N 17 
8AW C11 C10 SING N N 18 
8AW C32 C31 DOUB Y N 19 
8AW C32 C33 SING Y N 20 
8AW C10 C09 SING N N 21 
8AW C31 C30 SING Y N 22 
8AW O06 C05 DOUB N N 23 
8AW N26 C27 DOUB Y N 24 
8AW S28 C27 SING Y N 25 
8AW C04 C03 SING N N 26 
8AW N07 C05 SING N N 27 
8AW N07 C08 SING N N 28 
8AW C05 C03 SING N N 29 
8AW C33 C34 DOUB Y N 30 
8AW C09 C08 SING N N 31 
8AW C30 C29 SING N N 32 
8AW C30 C35 DOUB Y N 33 
8AW C03 C02 SING N N 34 
8AW C29 C08 SING N N 35 
8AW C02 C01 SING N N 36 
8AW C34 C35 SING Y N 37 
8AW C03 H1  SING N N 38 
8AW C02 H2  SING N N 39 
8AW C02 H3  SING N N 40 
8AW C01 H4  SING N N 41 
8AW C01 H5  SING N N 42 
8AW C01 H6  SING N N 43 
8AW C04 H7  SING N N 44 
8AW C04 H8  SING N N 45 
8AW C04 H9  SING N N 46 
8AW N07 H10 SING N N 47 
8AW C08 H11 SING N N 48 
8AW C29 H12 SING N N 49 
8AW C29 H13 SING N N 50 
8AW C31 H14 SING N N 51 
8AW C32 H15 SING N N 52 
8AW C33 H16 SING N N 53 
8AW C34 H17 SING N N 54 
8AW C35 H18 SING N N 55 
8AW C09 H19 SING N N 56 
8AW C09 H20 SING N N 57 
8AW C10 H21 SING N N 58 
8AW C10 H22 SING N N 59 
8AW C11 H23 SING N N 60 
8AW C12 H24 SING N N 61 
8AW C12 H25 SING N N 62 
8AW C14 H26 SING N N 63 
8AW C15 H27 SING N N 64 
8AW C16 H28 SING N N 65 
8AW C17 H29 SING N N 66 
8AW C18 H30 SING N N 67 
8AW N19 H31 SING N N 68 
8AW C23 H32 SING N N 69 
8AW C23 H33 SING N N 70 
8AW C25 H34 SING N N 71 
8AW C27 H35 SING N N 72 
# 
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 
8AW SMILES           ACDLabs              12.01 "O=C(OCc1scnc1)NC(Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3" 
8AW InChI            InChI                1.03  
"InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1" 
8AW InChIKey         InChI                1.03  BKYKAZAUMANNMI-FTBPSBKWSA-N 
8AW SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3" 
8AW SMILES           CACTVS               3.370 "CC[CH](C)C(=O)N[CH](CC[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3" 
8AW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3" 
8AW SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3" 
# 
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 
8AW "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate"    
8AW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8AW "Create component" 2013-05-06 RCSB 
8AW "Initial release"  2013-06-19 RCSB 
# 
