data_A00
# 
_chem_comp.id                                    A00 
_chem_comp.name                                  N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H44 N4 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        624.791 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A00 
_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        2QMP 
_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 
A00 C3   C3   C 0 1 N N N -15.324 18.562 -4.566  -4.734  1.833  1.903  C3   A00 1  
A00 C1   C1   C 0 1 N N N -15.363 20.967 -3.804  -2.362  1.246  1.383  C1   A00 2  
A00 C2   C2   C 0 1 N N N -15.495 22.424 -4.242  -1.436  0.137  0.880  C2   A00 3  
A00 C10  C10  C 0 1 Y N N -18.437 19.106 -7.061  -6.133  -1.313 -0.244 C10  A00 4  
A00 C4   C4   C 0 1 N N N -18.052 19.196 -3.954  -4.236  1.777  -1.024 C4   A00 5  
A00 C5   C5   C 0 1 N N N -18.207 19.929 -2.620  -5.614  2.431  -0.903 C5   A00 6  
A00 C6   C6   C 0 1 N N N -18.863 21.302 -2.719  -5.636  3.728  -1.714 C6   A00 7  
A00 C7   C7   C 0 1 N N N -19.014 19.028 -1.695  -6.681  1.475  -1.441 C7   A00 8  
A00 C12  C12  C 0 1 Y N N -17.872 17.131 -8.354  -8.446  -1.601 -0.792 C12  A00 9  
A00 C11  C11  C 0 1 Y N N -17.485 18.279 -7.657  -7.159  -1.278 -1.172 C11  A00 10 
A00 O26  O26  O 0 1 N N N -8.773  27.167 -7.965  5.261   -2.367 -1.168 O26  A00 11 
A00 C24  C24  C 0 1 N N N -9.636  26.716 -7.226  5.755   -2.677 -0.102 C24  A00 12 
A00 O25  O25  O 0 1 N N N -10.632 27.627 -6.691  6.452   -3.823 0.009  O25  A00 13 
A00 C27  C27  C 0 1 N N N -10.236 28.460 -5.606  6.672   -4.581 -1.210 C27  A00 14 
A00 N22  N22  N 0 1 N N N -9.683  25.434 -6.871  5.604   -1.873 0.970  N22  A00 15 
A00 C21  C21  C 0 1 N N S -10.881 24.620 -6.974  4.767   -0.675 0.875  C21  A00 16 
A00 C28  C28  C 0 1 N N N -10.655 23.414 -7.902  5.241   0.187  -0.298 C28  A00 17 
A00 C30  C30  C 0 1 Y N N -10.094 23.752 -9.247  4.474   1.484  -0.311 C30  A00 18 
A00 C40  C40  C 0 1 Y N N -9.112  22.915 -9.782  3.773   1.860  -1.441 C40  A00 19 
A00 C39  C39  C 0 1 Y N N -8.563  23.184 -11.036 3.069   3.050  -1.453 C39  A00 20 
A00 C38  C38  C 0 1 Y N N -8.997  24.292 -11.766 3.067   3.863  -0.335 C38  A00 21 
A00 C37  C37  C 0 1 Y N N -9.984  25.124 -11.243 3.768   3.486  0.795  C37  A00 22 
A00 C36  C36  C 0 1 Y N N -10.533 24.854 -9.988  4.466   2.294  0.809  C36  A00 23 
A00 C29  C29  C 0 1 Y N N -11.887 22.591 -8.076  6.713   0.475  -0.147 C29  A00 24 
A00 C35  C35  C 0 1 Y N N -11.863 21.264 -7.652  7.546   0.412  -1.248 C35  A00 25 
A00 C34  C34  C 0 1 Y N N -12.990 20.451 -7.795  8.896   0.677  -1.109 C34  A00 26 
A00 C33  C33  C 0 1 Y N N -14.148 20.968 -8.379  9.412   1.004  0.131  C33  A00 27 
A00 C32  C32  C 0 1 Y N N -14.180 22.296 -8.810  8.579   1.066  1.232  C32  A00 28 
A00 C31  C31  C 0 1 Y N N -13.052 23.104 -8.658  7.228   0.808  1.092  C31  A00 29 
A00 C20  C20  C 0 1 N N N -11.255 24.158 -5.594  3.333   -1.080 0.653  C20  A00 30 
A00 O23  O23  O 0 1 N N N -10.434 23.571 -4.905  3.074   -2.184 0.225  O23  A00 31 
A00 N19  N19  N 0 1 N N N -12.484 24.475 -5.188  2.338   -0.214 0.930  N19  A00 32 
A00 C18  C18  C 0 1 N N N -13.293 23.655 -4.311  0.943   -0.608 0.715  C18  A00 33 
A00 C17  C17  C 0 1 N N N -14.327 22.875 -5.113  0.021   0.548  1.105  C17  A00 34 
A00 C    C    C 0 1 N N S -15.807 19.975 -4.887  -3.817  0.784  1.273  C    A00 35 
A00 O    O    O 0 1 N N N -13.901 18.465 -4.689  -4.464  3.112  1.325  O    A00 36 
A00 N    N    N 0 1 N N N -17.281 19.906 -4.994  -4.169  0.612  -0.138 N    A00 37 
A00 S    S    S 0 1 N N N -17.994 20.422 -6.250  -4.492  -0.900 -0.733 S    A00 38 
A00 O8   O8   O 0 1 N N N -17.122 21.231 -7.055  -3.630  -1.795 -0.043 O8   A00 39 
A00 O9   O9   O 0 1 N N N -19.125 21.220 -5.904  -4.513  -0.778 -2.149 O9   A00 40 
A00 C15  C15  C 0 1 Y N N -19.781 18.752 -7.160  -6.394  -1.667 1.067  C15  A00 41 
A00 C14  C14  C 0 1 Y N N -20.173 17.605 -7.852  -7.680  -1.992 1.453  C14  A00 42 
A00 C13  C13  C 0 1 Y N N -19.218 16.791 -8.449  -8.711  -1.963 0.523  C13  A00 43 
A00 N16  N16  N 0 1 N N N -19.607 15.676 -9.118  -10.013 -2.291 0.910  N16  A00 44 
A00 H31A 1H3  H 0 0 N N N -15.611 18.312 -3.534  -5.774  1.564  1.719  H31A A00 45 
A00 H32A 2H3  H 0 0 N N N -15.786 17.863 -5.278  -4.555  1.875  2.978  H32A A00 46 
A00 H11A 1H1  H 0 0 N N N -15.993 20.814 -2.915  -2.130  1.469  2.424  H11A A00 47 
A00 H12A 2H1  H 0 0 N N N -14.299 20.778 -3.597  -2.219  2.141  0.779  H12A A00 48 
A00 H21A 1H2  H 0 0 N N N -15.526 23.058 -3.343  -1.642  -0.784 1.425  H21A A00 49 
A00 H22  2H2  H 0 1 N N N -16.416 22.516 -4.837  -1.607  -0.024 -0.185 H22  A00 50 
A00 H41  1H4  H 0 1 N N N -19.062 19.024 -4.354  -4.073  1.460  -2.054 H41  A00 51 
A00 H42  2H4  H 0 1 N N N -17.485 18.280 -3.731  -3.467  2.494  -0.739 H42  A00 52 
A00 H5   H5   H 0 1 N N N -17.197 20.129 -2.233  -5.820  2.653  0.144  H5   A00 53 
A00 H61  1H6  H 0 1 N N N -19.021 21.707 -1.709  -5.430  3.506  -2.761 H61  A00 54 
A00 H62  2H6  H 0 1 N N N -18.210 21.980 -3.288  -6.617  4.194  -1.628 H62  A00 55 
A00 H63  3H6  H 0 1 N N N -19.832 21.209 -3.232  -4.876  4.409  -1.330 H63  A00 56 
A00 H71  1H7  H 0 1 N N N -19.209 18.068 -2.195  -6.340  1.042  -2.382 H71  A00 57 
A00 H72  2H7  H 0 1 N N N -18.447 18.850 -0.770  -6.855  0.679  -0.717 H72  A00 58 
A00 H73  3H7  H 0 1 N N N -19.970 19.515 -1.452  -7.608  2.023  -1.609 H73  A00 59 
A00 H12  H12  H 0 1 N N N -17.124 16.506 -8.820  -9.247  -1.573 -1.517 H12  A00 60 
A00 H11  H11  H 0 1 N N N -16.437 18.529 -7.579  -6.952  -0.996 -2.194 H11  A00 61 
A00 H271 1H27 H 0 0 N N N -10.134 27.852 -4.695  5.713   -4.790 -1.685 H271 A00 62 
A00 H272 2H27 H 0 0 N N N -9.271  28.934 -5.841  7.297   -4.003 -1.890 H272 A00 63 
A00 H273 3H27 H 0 0 N N N -10.997 29.238 -5.444  7.170   -5.521 -0.969 H273 A00 64 
A00 HN22 HN22 H 0 0 N N N -8.850  25.010 -6.515  6.050   -2.089 1.804  HN22 A00 65 
A00 H21  H21  H 0 1 N N N -11.695 25.218 -7.409  4.845   -0.103 1.800  H21  A00 66 
A00 H28  H28  H 0 1 N N N -9.889  22.827 -7.374  5.070   -0.347 -1.233 H28  A00 67 
A00 H40  H40  H 0 1 N N N -8.776  22.055 -9.222  3.775   1.225  -2.314 H40  A00 68 
A00 H39  H39  H 0 1 N N N -7.802  22.535 -11.442 2.521   3.344  -2.336 H39  A00 69 
A00 H38  H38  H 0 1 N N N -8.568  24.504 -12.734 2.521   4.795  -0.346 H38  A00 70 
A00 H37  H37  H 0 1 N N N -10.325 25.979 -11.809 3.766   4.122  1.668  H37  A00 71 
A00 H36  H36  H 0 1 N N N -11.301 25.499 -9.587  5.014   1.999  1.692  H36  A00 72 
A00 H35  H35  H 0 1 N N N -10.965 20.860 -7.209  7.143   0.157  -2.216 H35  A00 73 
A00 H34  H34  H 0 1 N N N -12.966 19.426 -7.455  9.547   0.627  -1.969 H34  A00 74 
A00 H33  H33  H 0 1 N N N -15.019 20.341 -8.497  10.467  1.210  0.240  H33  A00 75 
A00 H32  H32  H 0 1 N N N -15.076 22.697 -9.260  8.981   1.327  2.200  H32  A00 76 
A00 H31  H31  H 0 1 N N N -13.078 24.131 -8.991  6.577   0.857  1.952  H31  A00 77 
A00 HN19 HN19 H 0 0 N N N -12.874 25.337 -5.511  2.545   0.669  1.273  HN19 A00 78 
A00 H181 1H18 H 0 0 N N N -12.642 22.947 -3.777  0.794   -0.854 -0.337 H181 A00 79 
A00 H182 2H18 H 0 0 N N N -13.815 24.307 -3.595  0.713   -1.479 1.327  H182 A00 80 
A00 H171 1H17 H 0 0 N N N -14.713 23.522 -5.914  0.251   1.420  0.492  H171 A00 81 
A00 H172 2H17 H 0 0 N N N -13.839 21.979 -5.524  0.170   0.794  2.156  H172 A00 82 
A00 H    H    H 0 1 N N N -15.371 20.338 -5.829  -3.937  -0.165 1.796  H    A00 83 
A00 HO   HO   H 0 1 N N N -13.663 18.444 -5.608  -5.010  3.827  1.678  HO   A00 84 
A00 H15  H15  H 0 1 N N N -20.531 19.374 -6.694  -5.592  -1.690 1.789  H15  A00 85 
A00 H14  H14  H 0 1 N N N -21.220 17.350 -7.924  -7.883  -2.269 2.477  H14  A00 86 
A00 H161 1H16 H 0 0 N N N -19.703 15.887 -10.091 -10.733 -2.266 0.261  H161 A00 87 
A00 H162 2H16 H 0 0 N N N -18.920 14.959 -8.998  -10.196 -2.543 1.828  H162 A00 88 
# 
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 
A00 C38 C37  DOUB N N 1  
A00 C38 C39  SING N N 2  
A00 C37 C36  SING N N 3  
A00 C39 C40  DOUB N N 4  
A00 C36 C30  DOUB N N 5  
A00 C40 C30  SING N N 6  
A00 C30 C28  SING N N 7  
A00 N16 C13  SING N N 8  
A00 C32 C31  DOUB N N 9  
A00 C32 C33  SING N N 10 
A00 C31 C29  SING N N 11 
A00 C13 C12  DOUB N N 12 
A00 C13 C14  SING N N 13 
A00 C33 C34  DOUB N N 14 
A00 C12 C11  SING N N 15 
A00 C29 C28  SING N N 16 
A00 C29 C35  DOUB N N 17 
A00 O26 C24  DOUB N N 18 
A00 C28 C21  SING N N 19 
A00 C14 C15  DOUB N N 20 
A00 C34 C35  SING Y N 21 
A00 C11 C10  DOUB N N 22 
A00 C24 N22  SING Y N 23 
A00 C24 O25  SING N N 24 
A00 C15 C10  SING N N 25 
A00 C10 S    SING N N 26 
A00 O8  S    DOUB N N 27 
A00 C21 N22  SING N N 28 
A00 C21 C20  SING N N 29 
A00 O25 C27  SING N N 30 
A00 S   O9   DOUB N N 31 
A00 S   N    SING N N 32 
A00 C20 N19  SING N N 33 
A00 C20 O23  DOUB N N 34 
A00 N19 C18  SING N N 35 
A00 C17 C18  SING N N 36 
A00 C17 C2   SING N N 37 
A00 N   C    SING N N 38 
A00 N   C4   SING Y N 39 
A00 C   C3   SING N N 40 
A00 C   C1   SING Y N 41 
A00 O   C3   SING N N 42 
A00 C2  C1   SING Y N 43 
A00 C4  C5   SING Y N 44 
A00 C6  C5   SING N N 45 
A00 C5  C7   SING Y N 46 
A00 C3  H31A SING N N 47 
A00 C3  H32A SING Y N 48 
A00 C1  H11A SING N N 49 
A00 C1  H12A SING N N 50 
A00 C2  H21A SING Y N 51 
A00 C2  H22  SING N N 52 
A00 C4  H41  SING Y N 53 
A00 C4  H42  SING N N 54 
A00 C5  H5   SING Y N 55 
A00 C6  H61  SING N N 56 
A00 C6  H62  SING Y N 57 
A00 C6  H63  SING Y N 58 
A00 C7  H71  SING N N 59 
A00 C7  H72  SING Y N 60 
A00 C7  H73  SING N N 61 
A00 C12 H12  SING N N 62 
A00 C11 H11  SING N N 63 
A00 C27 H271 SING N N 64 
A00 C27 H272 SING N N 65 
A00 C27 H273 SING N N 66 
A00 N22 HN22 SING N N 67 
A00 C21 H21  SING N N 68 
A00 C28 H28  SING N N 69 
A00 C40 H40  SING N N 70 
A00 C39 H39  SING N N 71 
A00 C38 H38  SING N N 72 
A00 C37 H37  SING N N 73 
A00 C36 H36  SING N N 74 
A00 C35 H35  SING N N 75 
A00 C34 H34  SING N N 76 
A00 C33 H33  SING N N 77 
A00 C32 H32  SING N N 78 
A00 C31 H31  SING N N 79 
A00 N19 HN19 SING N N 80 
A00 C18 H181 SING N N 81 
A00 C18 H182 SING Y N 82 
A00 C17 H171 SING N N 83 
A00 C17 H172 SING Y N 84 
A00 C   H    SING N N 85 
A00 O   HO   SING Y N 86 
A00 C15 H15  SING Y N 87 
A00 C14 H14  SING N N 88 
A00 N16 H161 SING N N 89 
A00 N16 H162 SING N N 90 
# 
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 
A00 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(N)cc1)N(C(CCCCNC(=O)C(NC(=O)OC)C(c2ccccc2)c3ccccc3)CO)CC(C)C 
A00 InChI            InChI                1.02b 
;InChI=1/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1/f/h35-36H
;
A00 InChIKey         InChI                1.02b QAHLFXYLXBBCPS-NPLMQHOWDX 
A00 SMILES_CANONICAL CACTVS               3.341 COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3 
A00 SMILES           CACTVS               3.341 COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3 
A00 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N 
A00 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)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 
A00 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(5S)-5-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide         
A00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxy-hexyl]amino]-1-oxo-3,3-diphenyl-propan-2-yl]carbamate" 
# 
