data_235
# 
_chem_comp.id                                    235 
_chem_comp.name                                  "(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 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                     2007-04-20 
_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                        454.477 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     235 
_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 
235 C35  C35  C 0 1 Y N N 37.230 15.186 66.611 3.469  2.358  1.321  C35  235 1  
235 C36  C36  C 0 1 Y N N 38.248 14.662 67.449 2.836  3.565  1.550  C36  235 2  
235 C37  C37  C 0 1 Y N N 38.875 13.433 67.115 2.082  4.151  0.551  C37  235 3  
235 C38  C38  C 0 1 Y N N 38.481 12.731 65.946 1.962  3.530  -0.679 C38  235 4  
235 C39  C39  C 0 1 Y N N 37.462 13.255 65.109 2.596  2.324  -0.909 C39  235 5  
235 C34  C34  C 0 1 Y N N 36.836 14.482 65.439 3.349  1.737  0.091  C34  235 6  
235 S32  S32  S 0 1 N N N 35.554 15.116 64.423 4.156  0.198  -0.201 S32  235 7  
235 O33  O33  O 0 1 N N N 35.394 16.521 64.684 4.324  0.095  -1.609 O33  235 8  
235 O32  O32  O 0 1 N N N 34.280 14.400 64.750 5.238  0.131  0.718  O32  235 9  
235 N31  N31  N 0 1 N N N 35.921 14.899 62.820 3.099  -1.001 0.232  N31  235 10 
235 C27  C27  C 0 1 N N R 34.968 14.685 61.794 1.850  -1.181 -0.512 C27  235 11 
235 C28  C28  C 0 1 N N N 34.883 15.904 60.828 1.900  -2.503 -1.281 C28  235 12 
235 C30  C30  C 0 1 N N N 36.239 16.313 60.252 0.658  -2.626 -2.165 C30  235 13 
235 C29  C29  C 0 1 N N N 34.253 17.111 61.534 3.155  -2.537 -2.155 C29  235 14 
235 P24  P24  P 0 1 N N R 35.314 13.085 60.952 0.447  -1.207 0.652  P24  235 15 
235 O25  O25  O 0 1 N N N 34.356 12.970 59.827 0.595  -0.105 1.628  O25  235 16 
235 O26  O26  O 0 1 N N N 35.204 12.079 62.041 0.423  -2.615 1.432  O26  235 17 
235 C15  C15  C 0 1 N N N 36.996 12.958 60.246 -1.111 -0.997 -0.270 C15  235 18 
235 C1   C1   C 0 1 N N S 37.415 11.494 59.956 -2.260 -0.769 0.715  C1   235 19 
235 C2   C2   C 0 1 N N N 37.614 10.657 61.244 -2.619 -2.074 1.378  C2   235 20 
235 O14  O14  O 0 1 N N N 37.341 9.444  61.164 -2.017 -3.082 1.092  O14  235 21 
235 O13  O13  O 0 1 N N N 38.061 11.244 62.260 -3.606 -2.116 2.286  O13  235 22 
235 C3   C3   C 0 1 Y N N 38.738 11.452 59.161 -3.459 -0.236 -0.026 C3   235 23 
235 C8   C8   C 0 1 Y N N 38.804 10.669 57.988 -3.986 0.997  0.309  C8   235 24 
235 C4   C4   C 0 1 Y N N 39.914 12.105 59.644 -4.028 -0.978 -1.045 C4   235 25 
235 C5   C5   C 0 1 Y N N 41.140 11.957 58.956 -5.128 -0.488 -1.725 C5   235 26 
235 C6   C6   C 0 1 Y N N 41.199 11.165 57.783 -5.659 0.742  -1.385 C6   235 27 
235 C7   C7   C 0 1 Y N N 40.032 10.522 57.300 -5.086 1.486  -0.371 C7   235 28 
235 C9   C9   C 0 1 N N N 40.096 9.656  56.042 -5.661 2.830  -0.005 C9   235 29 
235 N10  N10  N 0 1 N N N 40.262 8.247  56.434 -5.010 3.876  -0.805 N10  235 30 
235 H35  H35  H 0 1 N N N 36.753 16.122 66.863 4.062  1.902  2.100  H35  235 31 
235 H36  H36  H 0 1 N N N 38.545 15.197 68.339 2.930  4.050  2.511  H36  235 32 
235 H37  H37  H 0 1 N N N 39.651 13.032 67.750 1.587  5.094  0.730  H37  235 33 
235 H38  H38  H 0 1 N N N 38.958 11.796 65.693 1.373  3.988  -1.459 H38  235 34 
235 H39  H39  H 0 1 N N N 37.164 12.718 64.220 2.502  1.839  -1.869 H39  235 35 
235 HN31 HN31 H 0 0 N N N 36.395 15.738 62.553 3.306  -1.584 0.979  HN31 235 36 
235 H27  H27  H 0 1 N N N 33.963 14.605 62.234 1.724  -0.357 -1.215 H27  235 37 
235 H28  H28  H 0 1 N N N 34.250 15.580 59.989 1.927  -3.332 -0.574 H28  235 38 
235 H301 1H30 H 0 0 N N N 36.159 16.411 59.159 0.544  -1.719 -2.760 H301 235 39 
235 H302 2H30 H 0 0 N N N 36.546 17.277 60.685 0.768  -3.484 -2.829 H302 235 40 
235 H303 3H30 H 0 0 N N N 36.988 15.545 60.497 -0.223 -2.762 -1.538 H303 235 41 
235 H291 1H29 H 0 0 N N N 34.102 16.876 62.598 4.041  -2.477 -1.523 H291 235 42 
235 H292 2H29 H 0 0 N N N 34.921 17.980 61.441 3.177  -3.467 -2.723 H292 235 43 
235 H293 3H29 H 0 0 N N N 33.283 17.343 61.069 3.141  -1.691 -2.843 H293 235 44 
235 HO26 HO26 H 0 0 N N N 35.181 11.207 61.666 0.418  -3.387 0.849  HO26 235 45 
235 H151 1H15 H 0 0 N N N 37.019 13.519 59.300 -1.027 -0.137 -0.935 H151 235 46 
235 H152 2H15 H 0 0 N N N 37.700 13.366 60.986 -1.309 -1.893 -0.859 H152 235 47 
235 H1   H1   H 0 1 N N N 36.589 11.059 59.374 -1.951 -0.049 1.473  H1   235 48 
235 HO13 HO13 H 0 0 N N N 38.162 10.619 62.968 -3.800 -2.976 2.684  HO13 235 49 
235 H8   H8   H 0 1 N N N 37.916 10.181 57.615 -3.539 1.578  1.102  H8   235 50 
235 H4   H4   H 0 1 N N N 39.866 12.712 60.536 -3.613 -1.939 -1.310 H4   235 51 
235 H5   H5   H 0 1 N N N 42.030 12.447 59.324 -5.572 -1.067 -2.521 H5   235 52 
235 H6   H6   H 0 1 N N N 42.135 11.051 57.256 -6.518 1.124  -1.917 H6   235 53 
235 H91  1H9  H 0 1 N N N 39.165 9.772  55.467 -6.733 2.834  -0.206 H91  235 54 
235 H92  2H9  H 0 1 N N N 40.947 9.970  55.420 -5.490 3.023  1.054  H92  235 55 
235 H101 1H10 H 0 0 N N N 40.300 7.675  55.615 -5.379 4.787  -0.579 H101 235 56 
235 H102 2H10 H 0 0 N N N 41.111 8.143  56.952 -4.008 3.851  -0.686 H102 235 57 
# 
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 
235 C35 C34  SING Y N 1  
235 C35 C36  DOUB Y N 2  
235 C35 H35  SING N N 3  
235 C36 C37  SING Y N 4  
235 C36 H36  SING N N 5  
235 C37 C38  DOUB Y N 6  
235 C37 H37  SING N N 7  
235 C38 C39  SING Y N 8  
235 C38 H38  SING N N 9  
235 C39 C34  DOUB Y N 10 
235 C39 H39  SING N N 11 
235 C34 S32  SING N N 12 
235 S32 N31  SING N N 13 
235 S32 O33  DOUB N N 14 
235 S32 O32  DOUB N N 15 
235 N31 C27  SING N N 16 
235 N31 HN31 SING N N 17 
235 C27 C28  SING N N 18 
235 C27 P24  SING N N 19 
235 C27 H27  SING N N 20 
235 C28 C30  SING N N 21 
235 C28 C29  SING N N 22 
235 C28 H28  SING N N 23 
235 C30 H301 SING N N 24 
235 C30 H302 SING N N 25 
235 C30 H303 SING N N 26 
235 C29 H291 SING N N 27 
235 C29 H292 SING N N 28 
235 C29 H293 SING N N 29 
235 P24 O25  DOUB N N 30 
235 P24 C15  SING N N 31 
235 P24 O26  SING N N 32 
235 O26 HO26 SING N N 33 
235 C15 C1   SING N N 34 
235 C15 H151 SING N N 35 
235 C15 H152 SING N N 36 
235 C1  C3   SING N N 37 
235 C1  C2   SING N N 38 
235 C1  H1   SING N N 39 
235 C2  O14  DOUB N N 40 
235 C2  O13  SING N N 41 
235 O13 HO13 SING N N 42 
235 C3  C8   DOUB Y N 43 
235 C3  C4   SING Y N 44 
235 C8  C7   SING Y N 45 
235 C8  H8   SING N N 46 
235 C4  C5   DOUB Y N 47 
235 C4  H4   SING N N 48 
235 C5  C6   SING Y N 49 
235 C5  H5   SING N N 50 
235 C6  C7   DOUB Y N 51 
235 C6  H6   SING N N 52 
235 C7  C9   SING N N 53 
235 C9  N10  SING N N 54 
235 C9  H91  SING N N 55 
235 C9  H92  SING N N 56 
235 N10 H101 SING N N 57 
235 N10 H102 SING N N 58 
# 
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 
235 SMILES           ACDLabs              10.04 O=S(=O)(c1ccccc1)NC(C(C)C)P(=O)(O)CC(c2cccc(c2)CN)C(=O)O                                                                                                                                     
235 InChI            InChI                1.02b InChI=1/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1/f/h23,25H 
235 InChIKey         InChI                1.02b FNZHLCNFXRRIIC-WXWGCQOBDA                                                                                                                                                                    
235 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](N[S](=O)(=O)c1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2                                                                                                                       
235 SMILES           CACTVS               3.341 CC(C)[CH](N[S](=O)(=O)c1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2                                                                                                                           
235 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O                                                                                                                        
235 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(NS(=O)(=O)c1ccccc1)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 
235 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid" 
235 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy-[(1R)-2-methyl-1-(phenylsulfonylamino)propyl]phosphoryl]propanoic acid"      
# 
