data_17A
# 
_chem_comp.id                                    17A 
_chem_comp.name                                  "(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENYL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N2 O6 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-26 
_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                        530.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     17A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
17A C41  C41  C 0 1 Y N N 37.970 20.789 67.012 3.982  3.772  1.306  C41  17A 1  
17A C42  C42  C 0 1 Y N N 38.261 22.141 67.315 4.078  5.145  1.404  C42  17A 2  
17A C43  C43  C 0 1 Y N N 37.365 23.166 66.915 3.665  5.947  0.356  C43  17A 3  
17A C44  C44  C 0 1 Y N N 36.176 22.843 66.214 3.154  5.378  -0.797 C44  17A 4  
17A C45  C45  C 0 1 Y N N 35.878 21.491 65.911 3.054  4.006  -0.907 C45  17A 5  
17A C40  C40  C 0 1 Y N N 36.772 20.442 66.303 3.468  3.193  0.147  C40  17A 6  
17A C37  C37  C 0 1 Y N N 36.535 19.092 65.890 3.363  1.717  0.035  C37  17A 7  
17A C38  C38  C 0 1 Y N N 37.627 18.187 65.700 3.772  0.905  1.090  C38  17A 8  
17A C39  C39  C 0 1 Y N N 37.403 16.883 65.193 3.672  -0.467 0.980  C39  17A 9  
17A C36  C36  C 0 1 Y N N 35.213 18.649 65.561 2.849  1.139  -1.124 C36  17A 10 
17A C35  C35  C 0 1 Y N N 34.995 17.344 65.059 2.754  -0.234 -1.223 C35  17A 11 
17A C34  C34  C 0 1 Y N N 36.088 16.461 64.873 3.167  -1.036 -0.175 C34  17A 12 
17A S32  S32  S 0 1 N N N 35.826 14.860 64.222 3.042  -2.789 -0.308 S32  17A 13 
17A O33  O33  O 0 1 N N N 34.473 14.431 64.493 3.040  -3.087 -1.697 O33  17A 14 
17A O32  O32  O 0 1 N N N 36.791 13.897 64.855 3.991  -3.329 0.601  O32  17A 15 
17A N31  N31  N 0 1 N N N 36.096 14.883 62.554 1.549  -3.219 0.265  N31  17A 16 
17A C27  C27  C 0 1 N N R 35.105 14.615 61.608 0.341  -2.786 -0.442 C27  17A 17 
17A C28  C28  C 0 1 N N N 34.973 15.796 60.612 -0.350 -4.002 -1.062 C28  17A 18 
17A C30  C30  C 0 1 N N N 36.298 16.172 59.937 -1.532 -3.537 -1.915 C30  17A 19 
17A C29  C29  C 0 1 N N N 34.413 17.028 61.331 0.646  -4.760 -1.942 C29  17A 20 
17A P24  P24  P 0 1 N N R 35.409 12.973 60.818 -0.794 -1.977 0.733  P24  17A 21 
17A O25  O25  O 0 1 N N N 34.472 12.842 59.694 -0.034 -1.033 1.583  O25  17A 22 
17A O26  O26  O 0 1 N N N 35.284 12.012 61.937 -1.490 -3.093 1.662  O26  17A 23 
17A C15  C15  C 0 1 N N N 37.092 12.817 60.131 -2.076 -1.067 -0.189 C15  17A 24 
17A C1   C1   C 0 1 N N S 37.483 11.352 59.826 -2.874 -0.190 0.778  C1   17A 25 
17A C2   C2   C 0 1 N N N 37.663 10.506 61.107 -3.811 -1.053 1.583  C2   17A 26 
17A O14  O14  O 0 1 N N N 37.415 9.287  61.010 -3.838 -2.248 1.402  O14  17A 27 
17A O13  O13  O 0 1 N N N 38.070 11.095 62.137 -4.616 -0.495 2.501  O13  17A 28 
17A C3   C3   C 0 1 Y N N 38.813 11.321 59.048 -3.671 0.822  -0.004 C3   17A 29 
17A C8   C8   C 0 1 Y N N 38.879 10.619 57.827 -3.462 2.173  0.201  C8   17A 30 
17A C4   C4   C 0 1 Y N N 39.984 11.938 59.574 -4.608 0.400  -0.929 C4   17A 31 
17A C5   C5   C 0 1 Y N N 41.209 11.845 58.878 -5.339 1.329  -1.646 C5   17A 32 
17A C6   C6   C 0 1 Y N N 41.273 11.138 57.657 -5.134 2.680  -1.437 C6   17A 33 
17A C7   C7   C 0 1 Y N N 40.108 10.521 57.134 -4.193 3.102  -0.516 C7   17A 34 
17A C9   C9   C 0 1 N N N 40.193 9.689  55.866 -3.966 4.575  -0.293 C9   17A 35 
17A N10  N10  N 0 1 N N N 40.300 8.270  56.243 -2.922 5.054  -1.210 N10  17A 36 
17A H41  H41  H 0 1 N N N 38.656 20.012 67.317 4.308  3.146  2.123  H41  17A 37 
17A H42  H42  H 0 1 N N N 39.165 22.392 67.850 4.476  5.594  2.302  H42  17A 38 
17A H43  H43  H 0 1 N N N 37.590 24.197 67.146 3.741  7.021  0.437  H43  17A 39 
17A H44  H44  H 0 1 N N N 35.498 23.627 65.911 2.832  6.009  -1.612 H44  17A 40 
17A H45  H45  H 0 1 N N N 34.969 21.249 65.380 2.654  3.563  -1.807 H45  17A 41 
17A H38  H38  H 0 1 N N N 38.631 18.501 65.945 4.167  1.348  1.992  H38  17A 42 
17A H39  H39  H 0 1 N N N 38.235 16.210 65.050 3.990  -1.098 1.798  H39  17A 43 
17A H36  H36  H 0 1 N N N 34.375 19.317 65.697 2.526  1.764  -1.944 H36  17A 44 
17A H35  H35  H 0 1 N N N 33.994 17.020 64.817 2.355  -0.684 -2.121 H35  17A 45 
17A HN31 HN31 H 0 0 N N N 36.401 15.814 62.354 1.474  -3.757 1.069  HN31 17A 46 
17A H27  H27  H 0 1 N N N 34.123 14.534 62.096 0.613  -2.082 -1.228 H27  17A 47 
17A H28  H28  H 0 1 N N N 34.286 15.458 59.822 -0.709 -4.660 -0.271 H28  17A 48 
17A H301 1H30 H 0 0 N N N 36.145 16.262 58.851 -1.201 -2.760 -2.603 H301 17A 49 
17A H302 2H30 H 0 0 N N N 36.654 17.133 60.338 -1.925 -4.381 -2.482 H302 17A 50 
17A H303 3H30 H 0 0 N N N 37.046 15.391 60.138 -2.313 -3.140 -1.266 H303 17A 51 
17A H291 1H29 H 0 0 N N N 34.279 16.801 62.399 1.475  -5.115 -1.330 H291 17A 52 
17A H292 2H29 H 0 0 N N N 35.115 17.868 61.221 0.147  -5.611 -2.407 H292 17A 53 
17A H293 3H29 H 0 0 N N N 33.443 17.300 60.890 1.026  -4.095 -2.717 H293 17A 54 
17A HO26 HO26 H 0 0 N N N 35.257 11.127 61.593 -2.007 -3.747 1.171  HO26 17A 55 
17A H151 1H15 H 0 0 N N N 37.138 13.390 59.193 -1.604 -0.439 -0.944 H151 17A 56 
17A H152 2H15 H 0 0 N N N 37.796 13.199 60.885 -2.747 -1.777 -0.674 H152 17A 57 
17A H1   H1   H 0 1 N N N 36.660 10.922 59.236 -2.189 0.327  1.449  H1   17A 58 
17A HO13 HO13 H 0 0 N N N 38.164 10.468 62.845 -5.199 -1.089 2.993  HO13 17A 59 
17A H8   H8   H 0 1 N N N 37.992 10.156 57.421 -2.728 2.503  0.920  H8   17A 60 
17A H4   H4   H 0 1 N N N 39.935 12.478 60.508 -4.768 -0.655 -1.092 H4   17A 61 
17A H5   H5   H 0 1 N N N 42.096 12.314 59.279 -6.069 0.999  -2.369 H5   17A 62 
17A H6   H6   H 0 1 N N N 42.208 11.067 57.122 -5.704 3.406  -1.997 H6   17A 63 
17A H91  1H9  H 0 1 N N N 39.290 9.845  55.257 -4.891 5.119  -0.481 H91  17A 64 
17A H92  2H9  H 0 1 N N N 41.073 9.989  55.278 -3.649 4.742  0.736  H92  17A 65 
17A H101 1H10 H 0 0 N N N 40.324 7.706  55.417 -3.162 4.852  -2.169 H101 17A 66 
17A H102 2H10 H 0 0 N N N 41.139 8.127  56.769 -2.751 6.039  -1.080 H102 17A 67 
# 
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 
17A C41 C40  DOUB Y N 1  
17A C41 C42  SING Y N 2  
17A C41 H41  SING N N 3  
17A C42 C43  DOUB Y N 4  
17A C42 H42  SING N N 5  
17A C43 C44  SING Y N 6  
17A C43 H43  SING N N 7  
17A C44 C45  DOUB Y N 8  
17A C44 H44  SING N N 9  
17A C45 C40  SING Y N 10 
17A C45 H45  SING N N 11 
17A C40 C37  SING N N 12 
17A C37 C36  DOUB Y N 13 
17A C37 C38  SING Y N 14 
17A C38 C39  DOUB Y N 15 
17A C38 H38  SING N N 16 
17A C39 C34  SING Y N 17 
17A C39 H39  SING N N 18 
17A C36 C35  SING Y N 19 
17A C36 H36  SING N N 20 
17A C35 C34  DOUB Y N 21 
17A C35 H35  SING N N 22 
17A C34 S32  SING N N 23 
17A S32 N31  SING N N 24 
17A S32 O33  DOUB N N 25 
17A S32 O32  DOUB N N 26 
17A N31 C27  SING N N 27 
17A N31 HN31 SING N N 28 
17A C27 C28  SING N N 29 
17A C27 P24  SING N N 30 
17A C27 H27  SING N N 31 
17A C28 C30  SING N N 32 
17A C28 C29  SING N N 33 
17A C28 H28  SING N N 34 
17A C30 H301 SING N N 35 
17A C30 H302 SING N N 36 
17A C30 H303 SING N N 37 
17A C29 H291 SING N N 38 
17A C29 H292 SING N N 39 
17A C29 H293 SING N N 40 
17A P24 O25  DOUB N N 41 
17A P24 C15  SING N N 42 
17A P24 O26  SING N N 43 
17A O26 HO26 SING N N 44 
17A C15 C1   SING N N 45 
17A C15 H151 SING N N 46 
17A C15 H152 SING N N 47 
17A C1  C3   SING N N 48 
17A C1  C2   SING N N 49 
17A C1  H1   SING N N 50 
17A C2  O14  DOUB N N 51 
17A C2  O13  SING N N 52 
17A O13 HO13 SING N N 53 
17A C3  C8   DOUB Y N 54 
17A C3  C4   SING Y N 55 
17A C8  C7   SING Y N 56 
17A C8  H8   SING N N 57 
17A C4  C5   DOUB Y N 58 
17A C4  H4   SING N N 59 
17A C5  C6   SING Y N 60 
17A C5  H5   SING N N 61 
17A C6  C7   DOUB Y N 62 
17A C6  H6   SING N N 63 
17A C7  C9   SING N N 64 
17A C9  N10  SING N N 65 
17A C9  H91  SING N N 66 
17A C9  H92  SING N N 67 
17A N10 H101 SING N N 68 
17A N10 H102 SING N N 69 
# 
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 
17A SMILES           ACDLabs              10.04 O=S(=O)(c2ccc(c1ccccc1)cc2)NC(C(C)C)P(=O)(O)CC(c3cccc(c3)CN)C(=O)O 
17A InChI            InChI                1.02b 
InChI=1/C26H31N2O6PS/c1-18(2)25(35(31,32)17-24(26(29)30)22-10-6-7-19(15-22)16-27)28-36(33,34)23-13-11-21(12-14-23)20-8-4-3-5-9-20/h3-15,18,24-25,28H,16-17,27H2,1-2H3,(H,29,30)(H,31,32)/t24-,25+/m0/s1/f/h29,31H 
17A InChIKey         InChI                1.02b KEOUUUFVAPIYKJ-XAFRBZFSDG 
17A SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3 
17A SMILES           CACTVS               3.341 CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3 
17A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O 
17A SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccccc2)P(=O)(CC(c3cccc(c3)CN)C(=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 
17A "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-{(1R)-1-[(biphenyl-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid" 
17A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-[(4-phenylphenyl)sulfonylamino]propyl]phosphoryl]propanoic acid"     
# 
