data_712
# 
_chem_comp.id                                    712 
_chem_comp.name                                  "3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H32 F N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-24 
_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                        541.634 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     712 
_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                  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 
712 C    C    C 0 1 N N R 31.049 37.560 2.468  4.092  1.243  0.384  C    712 1  
712 N    N    N 0 1 N N N 30.979 38.383 3.715  3.686  0.452  -0.785 N    712 2  
712 C1   C1   C 0 1 N N N 30.037 38.053 1.451  2.963  1.278  1.382  C1   712 3  
712 O    O    O 0 1 N N N 29.770 39.347 1.634  1.691  1.309  0.956  O    712 4  
712 O2   O2   O 0 1 N N N 29.689 37.403 0.475  3.204  1.279  2.566  O2   712 5  
712 C3   C3   C 0 1 N N N 30.630 36.151 2.905  4.428  2.669  -0.056 C3   712 6  
712 C4   C4   C 0 1 N N N 32.458 37.623 1.849  5.324  0.605  1.029  C4   712 7  
712 C5   C5   C 0 1 Y N N 32.999 38.967 1.398  6.452  0.569  0.031  C5   712 8  
712 C6   C6   C 0 1 Y N N 33.724 39.772 2.277  6.603  -0.522 -0.803 C6   712 9  
712 C7   C7   C 0 1 Y N N 33.992 41.469 0.572  8.522  0.505  -1.801 C7   712 10 
712 C8   C8   C 0 1 Y N N 33.262 40.668 -0.313 8.368  1.599  -0.970 C8   712 11 
712 C9   C9   C 0 1 Y N N 34.220 41.017 1.874  7.638  -0.555 -1.719 C9   712 12 
712 C10  C10  C 0 1 Y N N 32.773 39.425 0.098  7.333  1.631  -0.054 C10  712 13 
712 C11  C11  C 0 1 Y N N 28.477 44.206 0.987  -3.194 1.441  0.092  C11  712 14 
712 C12  C12  C 0 1 Y N N 29.687 43.624 1.408  -2.601 0.218  0.404  C12  712 15 
712 C13  C13  C 0 1 Y N N 29.863 42.231 1.327  -1.347 0.192  1.017  C13  712 16 
712 C14  C14  C 0 1 Y N N 28.824 41.431 0.838  -0.698 1.374  1.312  C14  712 17 
712 C15  C15  C 0 1 Y N N 27.639 42.027 0.434  -1.286 2.586  1.003  C15  712 18 
712 C16  C16  C 0 1 Y N N 27.441 43.397 0.494  -2.534 2.623  0.393  C16  712 19 
712 N17  N17  N 0 1 N N N 26.237 43.861 0.071  -3.123 3.851  0.082  N17  712 20 
712 C18  C18  C 0 1 N N N 30.758 44.539 1.923  -3.298 -1.046 0.087  C18  712 21 
712 N19  N19  N 0 1 N N N 31.477 44.053 2.948  -2.723 -2.227 0.389  N19  712 22 
712 O20  O20  O 0 1 N N N 30.944 45.633 1.378  -4.390 -1.021 -0.447 O20  712 23 
712 S    S    S 0 1 N N N 25.365 44.953 1.016  -4.238 3.950  -1.140 S    712 24 
712 C21  C21  C 0 1 N N N 25.720 46.495 0.363  -5.830 3.649  -0.324 C21  712 25 
712 O22  O22  O 0 1 N N N 25.987 44.872 2.575  -4.152 5.296  -1.585 O22  712 26 
712 O23  O23  O 0 1 N N N 23.732 44.662 0.753  -3.907 2.870  -2.003 O23  712 27 
712 C24  C24  C 0 1 N N N 25.628 43.378 -1.178 -2.756 5.052  0.836  C24  712 28 
712 C25  C25  C 0 1 N N R 32.553 44.778 3.596  -3.414 -3.480 0.075  C25  712 29 
712 C26  C26  C 0 1 Y N N 32.111 45.351 4.922  -2.402 -4.587 -0.079 C26  712 30 
712 C27  C27  C 0 1 Y N N 31.739 44.496 5.972  -1.322 -4.660 0.781  C27  712 31 
712 C28  C28  C 0 1 Y N N 31.329 46.386 7.380  -0.546 -6.616 -0.362 C28  712 32 
712 C29  C29  C 0 1 Y N N 31.681 47.249 6.347  -1.632 -6.546 -1.219 C29  712 33 
712 C30  C30  C 0 1 Y N N 31.346 45.005 7.211  -0.394 -5.673 0.640  C30  712 34 
712 C31  C31  C 0 1 Y N N 32.079 46.732 5.121  -2.558 -5.531 -1.077 C31  712 35 
712 C32  C32  C 0 1 N N N 33.836 43.933 3.706  -4.381 -3.828 1.209  C32  712 36 
712 F    F    F 0 1 N N N 30.957 46.910 8.559  0.361  -7.609 -0.500 F    712 37 
712 C33  C33  C 0 1 N N N 28.884 39.935 0.667  0.655  1.342  1.974  C33  712 38 
712 HN1  1HN  H 0 1 N N N 30.963 37.780 4.513  3.459  -0.495 -0.521 HN1  712 39 
712 HN2  2HN  H 0 1 N N N 31.779 38.981 3.765  2.914  0.888  -1.267 HN2  712 40 
712 H31A 1H3  H 0 0 N N N 30.530 35.506 2.019  4.729  3.256  0.812  H31A 712 41 
712 H32  2H3  H 0 1 N N N 31.394 35.734 3.577  5.244  2.644  -0.778 H32  712 42 
712 H33  3H3  H 0 1 N N N 29.666 36.202 3.432  3.550  3.124  -0.516 H33  712 43 
712 H41  1H4  H 0 1 N N N 33.152 37.249 2.616  5.624  1.192  1.897  H41  712 44 
712 H42  2H4  H 0 1 N N N 32.373 37.039 0.921  5.084  -0.411 1.343  H42  712 45 
712 H6   H6   H 0 1 N N N 33.905 39.429 3.285  5.912  -1.350 -0.739 H6   712 46 
712 H7   H7   H 0 1 N N N 34.375 42.427 0.252  9.331  0.479  -2.516 H7   712 47 
712 H8   H8   H 0 1 N N N 33.075 41.012 -1.319 9.059  2.427  -1.033 H8   712 48 
712 H9   H9   H 0 1 N N N 34.778 41.627 2.568  7.756  -1.408 -2.370 H9   712 49 
712 H10  H10  H 0 1 N N N 32.215 38.813 -0.596 7.212  2.486  0.594  H10  712 50 
712 H11  H11  H 0 1 N N N 28.345 45.276 1.043  -4.162 1.468  -0.387 H11  712 51 
712 H13  H13  H 0 1 N N N 30.794 41.782 1.640  -0.884 -0.753 1.260  H13  712 52 
712 H15  H15  H 0 1 N N N 26.842 41.401 0.059  -0.773 3.508  1.237  H15  712 53 
712 HN19 HN19 H 0 0 N N N 31.257 43.137 3.284  -1.852 -2.247 0.815  HN19 712 54 
712 H211 1H21 H 0 0 N N N 25.796 47.230 1.178  -5.996 4.408  0.440  H211 712 55 
712 H212 2H21 H 0 0 N N N 26.675 46.451 -0.182 -6.630 3.695  -1.063 H212 712 56 
712 H213 3H21 H 0 0 N N N 24.917 46.794 -0.327 -5.820 2.662  0.139  H213 712 57 
712 H241 1H24 H 0 0 N N N 24.544 43.257 -1.035 -1.911 5.542  0.351  H241 712 58 
712 H242 2H24 H 0 0 N N N 25.813 44.106 -1.982 -3.604 5.736  0.866  H242 712 59 
712 H243 3H24 H 0 0 N N N 26.072 42.409 -1.451 -2.479 4.772  1.852  H243 712 60 
712 H25  H25  H 0 1 N N N 32.811 45.633 2.954  -3.971 -3.365 -0.855 H25  712 61 
712 H27  H27  H 0 1 N N N 31.757 43.427 5.818  -1.204 -3.924 1.562  H27  712 62 
712 H29  H29  H 0 1 N N N 31.645 48.318 6.498  -1.751 -7.281 -2.001 H29  712 63 
712 H30  H30  H 0 1 N N N 31.063 44.344 8.017  0.451  -5.730 1.311  H30  712 64 
712 H31  H31  H 0 1 N N N 32.364 47.399 4.321  -3.405 -5.475 -1.745 H31  712 65 
712 H321 1H32 H 0 0 N N N 34.230 43.732 2.699  -4.895 -4.760 0.975  H321 712 66 
712 H322 2H32 H 0 0 N N N 34.588 44.483 4.291  -3.824 -3.943 2.139  H322 712 67 
712 H323 3H32 H 0 0 N N N 33.606 42.981 4.207  -5.112 -3.027 1.320  H323 712 68 
712 H331 1H33 H 0 0 N N N 29.251 39.704 -0.344 0.733  0.454  2.600  H331 712 69 
712 H332 2H33 H 0 0 N N N 27.875 39.521 0.814  0.780  2.233  2.589  H332 712 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 
712 C   C1   SING N N 1  
712 C   C4   SING N N 2  
712 C   C3   SING N N 3  
712 C   N    SING N N 4  
712 N   HN1  SING N N 5  
712 N   HN2  SING N N 6  
712 C1  O2   DOUB N N 7  
712 C1  O    SING N N 8  
712 O   C33  SING N N 9  
712 C3  H31A SING N N 10 
712 C3  H32  SING N N 11 
712 C3  H33  SING N N 12 
712 C4  C5   SING N N 13 
712 C4  H41  SING N N 14 
712 C4  H42  SING N N 15 
712 C5  C10  SING Y N 16 
712 C5  C6   DOUB Y N 17 
712 C6  C9   SING Y N 18 
712 C6  H6   SING N N 19 
712 C7  C8   SING Y N 20 
712 C7  C9   DOUB Y N 21 
712 C7  H7   SING N N 22 
712 C8  C10  DOUB Y N 23 
712 C8  H8   SING N N 24 
712 C9  H9   SING N N 25 
712 C10 H10  SING N N 26 
712 C11 C16  SING Y N 27 
712 C11 C12  DOUB Y N 28 
712 C11 H11  SING N N 29 
712 C12 C13  SING Y N 30 
712 C12 C18  SING N N 31 
712 C13 C14  DOUB Y N 32 
712 C13 H13  SING N N 33 
712 C14 C15  SING Y N 34 
712 C14 C33  SING N N 35 
712 C15 C16  DOUB Y N 36 
712 C15 H15  SING N N 37 
712 C16 N17  SING N N 38 
712 N17 C24  SING N N 39 
712 N17 S    SING N N 40 
712 C18 O20  DOUB N N 41 
712 C18 N19  SING N N 42 
712 N19 C25  SING N N 43 
712 N19 HN19 SING N N 44 
712 S   C21  SING N N 45 
712 S   O23  DOUB N N 46 
712 S   O22  DOUB N N 47 
712 C21 H211 SING N N 48 
712 C21 H212 SING N N 49 
712 C21 H213 SING N N 50 
712 C24 H241 SING N N 51 
712 C24 H242 SING N N 52 
712 C24 H243 SING N N 53 
712 C25 C32  SING N N 54 
712 C25 C26  SING N N 55 
712 C25 H25  SING N N 56 
712 C26 C31  DOUB Y N 57 
712 C26 C27  SING Y N 58 
712 C27 C30  DOUB Y N 59 
712 C27 H27  SING N N 60 
712 C28 C29  DOUB Y N 61 
712 C28 C30  SING Y N 62 
712 C28 F    SING N N 63 
712 C29 C31  SING Y N 64 
712 C29 H29  SING N N 65 
712 C30 H30  SING N N 66 
712 C31 H31  SING N N 67 
712 C32 H321 SING N N 68 
712 C32 H322 SING N N 69 
712 C32 H323 SING N N 70 
712 C33 H331 SING N N 71 
712 C33 H332 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 
712 SMILES           ACDLabs              10.04 O=S(=O)(N(c1cc(cc(c1)COC(=O)C(N)(C)Cc2ccccc2)C(=O)NC(c3ccc(F)cc3)C)C)C                                                                                                                             
712 InChI            InChI                1.02b InChI=1/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1/f/h31H 
712 InChIKey         InChI                1.02b PTQRJCCBUDSHTQ-ORWKJCEVDD                                                                                                                                                                          
712 SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3                                                                                                                   
712 SMILES           CACTVS               3.341 C[CH](NC(=O)c1cc(COC(=O)[C](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3                                                                                                                      
712 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)[C@@](C)(Cc3ccccc3)N                                                                                                                     
712 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)C(C)(Cc3ccccc3)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 
712 "SYSTEMATIC NAME" ACDLabs              10.04 "3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzyl alpha-methyl-D-phenylalaninate"                    
712 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(methyl-methylsulfonyl-amino)phenyl]methyl (2R)-2-amino-2-methyl-3-phenyl-propanoate" 
# 
