data_864
# 
_chem_comp.id                                    864 
_chem_comp.name                                  "(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-20 
_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                        448.449 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     864 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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                  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 
864 C1   C1   C 0 1 N N S 37.157 11.290 59.716 -3.044 -0.116 -0.727 C1   864 1  
864 C2   C2   C 0 1 N N N 37.291 10.575 61.005 -3.232 0.536  -2.073 C2   864 2  
864 C3   C3   C 0 1 Y N N 38.450 11.227 58.936 -4.372 -0.199 -0.019 C3   864 3  
864 C4   C4   C 0 1 Y N N 39.636 12.032 59.263 -5.080 0.955  0.259  C4   864 4  
864 C5   C5   C 0 1 Y N N 40.879 11.945 58.542 -6.298 0.879  0.909  C5   864 5  
864 C6   C6   C 0 1 Y N N 40.926 11.008 57.448 -6.808 -0.352 1.279  C6   864 6  
864 C7   C7   C 0 1 Y N N 39.787 10.191 57.074 -6.100 -1.505 1.000  C7   864 7  
864 C8   C8   C 0 1 Y N N 38.553 10.301 57.819 -4.884 -1.429 0.347  C8   864 8  
864 C9   C9   C 0 1 N N N 39.859 9.246  55.953 -6.656 -2.847 1.404  C9   864 9  
864 N10  N10  N 0 1 N N N 39.985 7.838  56.368 -7.482 -3.383 0.315  N10  864 10 
864 O13  O13  O 0 1 N N N 37.687 11.133 62.061 -2.178 0.716  -2.884 O13  864 11 
864 O14  O14  O 0 1 N N N 37.018 9.358  61.039 -4.332 0.896  -2.421 O14  864 12 
864 C15  C15  C 0 1 N N N 36.605 12.739 60.037 -2.071 0.716  0.111  C15  864 13 
864 P24  P24  P 0 1 N N R 35.044 12.925 60.643 -0.371 0.456  -0.495 P24  864 14 
864 C25  C25  C 0 1 N N R 34.830 14.363 61.489 0.809  1.252  0.644  C25  864 15 
864 C26  C26  C 0 1 N N N 34.933 15.711 60.691 0.515  2.752  0.715  C26  864 16 
864 C27  C27  C 0 1 N N N 36.325 16.234 60.297 -0.750 2.985  1.543  C27  864 17 
864 C28  C28  C 0 1 N N N 34.245 16.851 61.466 1.694  3.471  1.374  C28  864 18 
864 N29  N29  N 0 1 N N N 35.723 14.315 62.634 2.174  1.044  0.156  N29  864 19 
864 C30  C30  C 0 1 N N N 35.316 14.232 63.931 2.978  0.149  0.764  C30  864 20 
864 O31  O31  O 0 1 N N N 34.098 14.210 64.266 2.570  -0.485 1.717  O31  864 21 
864 O32  O32  O 0 1 N N N 36.317 14.154 64.844 4.233  -0.041 0.315  O32  864 22 
864 C33  C33  C 0 1 N N N 36.195 13.952 66.262 5.043  -1.021 1.018  C33  864 23 
864 O34  O34  O 0 1 N N N 34.096 12.865 59.558 -0.089 -0.995 -0.564 O34  864 24 
864 O35  O35  O 0 1 N N N 34.787 11.860 61.573 -0.220 1.102  -1.962 O35  864 25 
864 C36  C36  C 0 1 Y N N 37.495 13.973 66.945 6.405  -1.097 0.380  C36  864 26 
864 C37  C37  C 0 1 Y N N 37.596 14.696 68.204 6.635  -1.985 -0.655 C37  864 27 
864 C38  C38  C 0 1 Y N N 38.867 14.733 68.904 7.885  -2.055 -1.241 C38  864 28 
864 C39  C39  C 0 1 Y N N 40.007 14.041 68.322 8.906  -1.238 -0.792 C39  864 29 
864 C40  C40  C 0 1 Y N N 39.921 13.315 67.065 8.676  -0.350 0.243  C40  864 30 
864 C41  C41  C 0 1 Y N N 38.648 13.280 66.368 7.425  -0.277 0.826  C41  864 31 
864 H1   H1   H 0 1 N N N 36.431 10.816 59.039 -2.641 -1.119 -0.862 H1   864 32 
864 H4   H4   H 0 1 N N N 39.571 12.726 60.088 -4.682 1.916  -0.030 H4   864 33 
864 H5   H5   H 0 1 N N N 41.733 12.551 58.807 -6.851 1.780  1.127  H5   864 34 
864 H6   H6   H 0 1 N N N 41.843 10.910 56.886 -7.759 -0.411 1.787  H6   864 35 
864 H8   H8   H 0 1 N N N 37.704 9.693  57.545 -4.333 -2.331 0.125  H8   864 36 
864 H91  1H9  H 0 1 N N N 38.936 9.346  55.363 -5.835 -3.533 1.609  H91  864 37 
864 H92  2H9  H 0 1 N N N 40.764 9.495  55.379 -7.266 -2.732 2.300  H92  864 38 
864 H101 1H10 H 0 0 N N N 40.014 7.252  55.558 -7.866 -4.283 0.561  H101 864 39 
864 H102 2H10 H 0 0 N N N 40.827 7.720  56.894 -8.213 -2.735 0.062  H102 864 40 
864 HO13 HO13 H 0 0 N N N 37.717 10.495 62.764 -2.348 1.138  -3.737 HO13 864 41 
864 H151 1H15 H 0 0 N N N 37.280 13.163 60.795 -2.329 1.772  0.026  H151 864 42 
864 H152 2H15 H 0 0 N N N 36.563 13.227 59.052 -2.135 0.409  1.155  H152 864 43 
864 H25  H25  H 0 1 N N N 33.770 14.401 61.782 0.707  0.814  1.637  H25  864 44 
864 H26  H26  H 0 1 N N N 34.442 15.434 59.746 0.368  3.142  -0.292 H26  864 45 
864 H271 1H27 H 0 0 N N N 36.375 16.359 59.205 -0.553 2.741  2.586  H271 864 46 
864 H272 2H27 H 0 0 N N N 36.504 17.203 60.785 -1.048 4.031  1.465  H272 864 47 
864 H273 3H27 H 0 0 N N N 37.092 15.514 60.619 -1.553 2.350  1.166  H273 864 48 
864 H281 1H28 H 0 0 N N N 34.081 16.540 62.508 1.905  3.015  2.341  H281 864 49 
864 H282 2H28 H 0 0 N N N 34.885 17.745 61.447 2.573  3.389  0.734  H282 864 50 
864 H283 3H28 H 0 0 N N N 33.278 17.082 60.996 1.446  4.523  1.515  H283 864 51 
864 HN29 HN29 H 0 0 N N N 36.707 14.345 62.457 2.500  1.551  -0.605 HN29 864 52 
864 H331 1H33 H 0 0 N N N 35.570 14.757 66.677 5.146  -0.724 2.062  H331 864 53 
864 H332 2H33 H 0 0 N N N 35.746 12.961 66.424 4.560  -1.997 0.964  H332 864 54 
864 HO35 HO35 H 0 0 N N N 34.730 11.036 61.104 -0.309 2.065  -1.979 HO35 864 55 
864 H37  H37  H 0 1 N N N 36.733 15.200 68.614 5.838  -2.623 -1.006 H37  864 56 
864 H38  H38  H 0 1 N N N 38.965 15.264 69.839 8.065  -2.749 -2.049 H38  864 57 
864 H39  H39  H 0 1 N N N 40.953 14.068 68.843 9.883  -1.293 -1.249 H39  864 58 
864 H40  H40  H 0 1 N N N 40.786 12.812 66.658 9.474  0.288  0.594  H40  864 59 
864 H41  H41  H 0 1 N N N 38.553 12.748 65.433 7.244  0.419  1.631  H41  864 60 
# 
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 
864 C1  C3   SING N N 1  
864 C1  C15  SING N N 2  
864 C1  C2   SING N N 3  
864 C1  H1   SING N N 4  
864 C2  O14  DOUB N N 5  
864 C2  O13  SING N N 6  
864 C3  C8   DOUB Y N 7  
864 C3  C4   SING Y N 8  
864 C4  C5   DOUB Y N 9  
864 C4  H4   SING N N 10 
864 C5  C6   SING Y N 11 
864 C5  H5   SING N N 12 
864 C6  C7   DOUB Y N 13 
864 C6  H6   SING N N 14 
864 C7  C9   SING N N 15 
864 C7  C8   SING Y N 16 
864 C8  H8   SING N N 17 
864 C9  N10  SING N N 18 
864 C9  H91  SING N N 19 
864 C9  H92  SING N N 20 
864 N10 H101 SING N N 21 
864 N10 H102 SING N N 22 
864 O13 HO13 SING N N 23 
864 C15 P24  SING N N 24 
864 C15 H151 SING N N 25 
864 C15 H152 SING N N 26 
864 P24 O34  DOUB N N 27 
864 P24 C25  SING N N 28 
864 P24 O35  SING N N 29 
864 C25 C26  SING N N 30 
864 C25 N29  SING N N 31 
864 C25 H25  SING N N 32 
864 C26 C27  SING N N 33 
864 C26 C28  SING N N 34 
864 C26 H26  SING N N 35 
864 C27 H271 SING N N 36 
864 C27 H272 SING N N 37 
864 C27 H273 SING N N 38 
864 C28 H281 SING N N 39 
864 C28 H282 SING N N 40 
864 C28 H283 SING N N 41 
864 N29 C30  SING N N 42 
864 N29 HN29 SING N N 43 
864 C30 O31  DOUB N N 44 
864 C30 O32  SING N N 45 
864 O32 C33  SING N N 46 
864 C33 C36  SING N N 47 
864 C33 H331 SING N N 48 
864 C33 H332 SING N N 49 
864 O35 HO35 SING N N 50 
864 C36 C41  DOUB Y N 51 
864 C36 C37  SING Y N 52 
864 C37 C38  DOUB Y N 53 
864 C37 H37  SING N N 54 
864 C38 C39  SING Y N 55 
864 C38 H38  SING N N 56 
864 C39 C40  DOUB Y N 57 
864 C39 H39  SING N N 58 
864 C40 C41  SING Y N 59 
864 C40 H40  SING N N 60 
864 C41 H41  SING N N 61 
# 
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 
864 SMILES           ACDLabs              10.04 O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NC(=O)OCc2ccccc2)C(C)C                                                                                                                                                  
864 InChI            InChI                1.02b InChI=1/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1/f/h24-25,28H 
864 InChIKey         InChI                1.02b SFUOOKBZBVUDBC-CWJTXUBFDE                                                                                                                                                                               
864 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2                                                                                                                                      
864 SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2                                                                                                                                          
864 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O                                                                                                                                     
864 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(NC(=O)OCc1ccccc1)P(=O)(CC(c2cccc(c2)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 
864 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid" 
864 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-phenylmethoxycarbonylamino-propyl]phosphoryl]propanoic acid"       
# 
