data_I59
# 
_chem_comp.id                                    I59 
_chem_comp.name                                  "HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DPI59 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        238.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I59 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1O4G 
_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 
I59 C1  C1  C 0 1 Y N N 21.862 29.405 15.812 -1.807 0.005  3.345  C1  I59 1  
I59 C2  C2  C 0 1 Y N N 21.796 28.799 17.096 -0.502 -0.342 3.515  C2  I59 2  
I59 C3  C3  C 0 1 Y N N 20.540 28.390 17.591 0.401  -0.196 2.449  C3  I59 3  
I59 C4  C4  C 0 1 Y N N 19.321 28.583 16.783 -0.061 0.316  1.211  C4  I59 4  
I59 C5  C5  C 0 1 Y N N 19.429 29.209 15.500 -1.417 0.659  1.071  C5  I59 5  
I59 C6  C6  C 0 1 Y N N 20.703 29.612 15.028 -2.263 0.504  2.126  C6  I59 6  
I59 C7  C7  C 0 1 Y N N 20.467 27.765 18.853 1.755  -0.544 2.587  C7  I59 7  
I59 C8  C8  C 0 1 Y N N 19.225 27.311 19.315 2.601  -0.389 1.532  C8  I59 8  
I59 C9  C9  C 0 1 Y N N 18.046 27.480 18.526 2.145  0.109  0.314  C9  I59 9  
I59 C10 C10 C 0 1 Y N N 18.053 28.114 17.264 0.840  0.457  0.143  C10 I59 10 
I59 C11 C11 C 0 1 N N S 16.812 28.292 16.445 0.366  0.995  -1.181 C11 I59 11 
I59 O12 O12 O 0 1 N N N 16.453 27.122 15.690 1.490  1.443  -1.942 O12 I59 12 
I59 P13 P13 P 0 1 N N N 15.414 29.030 17.363 -0.500 -0.320 -2.097 P13 I59 13 
I59 O15 O15 O 0 1 N N N 15.849 30.520 17.518 -1.417 -1.036 -1.181 O15 I59 14 
I59 O16 O16 O 0 1 N N N 15.096 28.387 18.621 -1.346 0.331  -3.301 O16 I59 15 
I59 O17 O17 O 0 1 N N N 14.202 29.085 16.447 0.575  -1.356 -2.697 O17 I59 16 
I59 H1  H1  H 0 1 N N N 22.839 29.723 15.412 -2.499 -0.108 4.166  H1  I59 17 
I59 H2  H2  H 0 1 N N N 22.706 28.648 17.699 -0.163 -0.728 4.465  H2  I59 18 
I59 H5  H5  H 0 1 N N N 18.534 29.380 14.877 -1.785 1.046  0.133  H5  I59 19 
I59 H6  H6  H 0 1 N N N 20.793 30.092 14.039 -3.304 0.772  2.017  H6  I59 20 
I59 H7  H7  H 0 1 N N N 21.370 27.632 19.471 2.122  -0.933 3.525  H7  I59 21 
I59 H8  H8  H 0 1 N N N 19.175 26.819 20.301 3.641  -0.658 1.641  H8  I59 22 
I59 H9  H9  H 0 1 N N N 17.083 27.102 18.909 2.837  0.222  -0.506 H9  I59 23 
I59 H11 H11 H 0 1 N N N 17.081 29.060 15.683 -0.313 1.830  -1.012 H11 I59 24 
I59 H12 H12 H 0 1 N N N 15.665 27.234 15.170 2.065  0.677  -2.069 H12 I59 25 
I59 H16 H16 H 0 1 N N N 14.369 28.770 19.098 -1.789 -0.396 -3.759 H16 I59 26 
I59 H17 H17 H 0 1 N N N 13.475 29.468 16.924 1.151  -0.850 -3.286 H17 I59 27 
# 
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 
I59 C1  C2  SING Y N 1  
I59 C1  C6  DOUB Y N 2  
I59 C1  H1  SING N N 3  
I59 C2  C3  DOUB Y N 4  
I59 C2  H2  SING N N 5  
I59 C3  C4  SING Y N 6  
I59 C3  C7  SING Y N 7  
I59 C4  C5  DOUB Y N 8  
I59 C4  C10 SING Y N 9  
I59 C5  C6  SING Y N 10 
I59 C5  H5  SING N N 11 
I59 C6  H6  SING N N 12 
I59 C7  C8  DOUB Y N 13 
I59 C7  H7  SING N N 14 
I59 C8  C9  SING Y N 15 
I59 C8  H8  SING N N 16 
I59 C9  C10 DOUB Y N 17 
I59 C9  H9  SING N N 18 
I59 C10 C11 SING N N 19 
I59 C11 O12 SING N N 20 
I59 C11 P13 SING N N 21 
I59 C11 H11 SING N N 22 
I59 O12 H12 SING N N 23 
I59 P13 O15 DOUB N N 24 
I59 P13 O16 SING N N 25 
I59 P13 O17 SING N N 26 
I59 O16 H16 SING N N 27 
I59 O17 H17 SING N N 28 
# 
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 
I59 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)c2cccc1ccccc12                                                                                   
I59 InChI            InChI                1.02b InChI=1/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1/f/h13-14H 
I59 InChIKey         InChI                1.02b AXIBZLYWMBUYRV-BTXWKOGIDY                                                                                     
I59 SMILES_CANONICAL CACTVS               3.341 O[C@H](c1cccc2ccccc12)[P](O)(O)=O                                                                             
I59 SMILES           CACTVS               3.341 O[CH](c1cccc2ccccc12)[P](O)(O)=O                                                                              
I59 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2[C@@H](O)P(=O)(O)O                                                                            
I59 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C(O)P(=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 
I59 "SYSTEMATIC NAME" ACDLabs              10.04 "[(S)-hydroxy(naphthalen-1-yl)methyl]phosphonic acid" 
I59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(S)-hydroxy-naphthalen-1-yl-methyl]phosphonic acid" 
# 
