data_ALK
# 
_chem_comp.id                                    ALK 
_chem_comp.name                                  (1R)-1-[DIHYDROXY(METHOXY)-LAMBDA^5^-PHOSPHANYL]ETHANOL 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C3 H10 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-14 
_chem_comp.pdbx_modified_date                    2009-01-23 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        141.083 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2VJY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ALK O3   O3   O 0 1 N N N 16.568 14.829 6.269 ? ? ? O3   ALK 1  
ALK C5   C5   C 0 1 N N N 17.594 14.119 5.684 ? ? ? C5   ALK 2  
ALK C3   C3   C 0 1 N N N 17.265 12.096 7.009 ? ? ? C3   ALK 3  
ALK C2   C2   C 0 1 N N R 15.889 12.300 6.453 ? ? ? C2   ALK 4  
ALK O5   O5   O 0 1 N N N 16.009 12.095 5.073 ? ? ? O5   ALK 5  
ALK O1   O1   O 0 1 N N N 15.309 14.128 8.210 ? ? ? O1   ALK 6  
ALK O2   O2   O 0 1 N N N 14.304 14.188 5.815 ? ? ? O2   ALK 7  
ALK P1   P1   P 0 1 N N N 15.383 14.007 6.762 ? ? ? P1   ALK 8  
ALK H5C1 1H5C H 0 0 N N N 17.354 13.930 4.627 ? ? ? H5C1 ALK 9  
ALK H5C2 2H5C H 0 0 N N N 18.526 14.700 5.750 ? ? ? H5C2 ALK 10 
ALK H5C3 3H5C H 0 0 N N N 17.721 13.160 6.208 ? ? ? H5C3 ALK 11 
ALK H3C1 1H3C H 0 0 N N N 17.991 12.046 6.184 ? ? ? H3C1 ALK 12 
ALK H3C2 2H3C H 0 0 N N N 17.521 12.936 7.672 ? ? ? H3C2 ALK 13 
ALK H3C3 3H3C H 0 0 N N N 17.294 11.156 7.580 ? ? ? H3C3 ALK 14 
ALK H2   H2   H 0 1 N N N 15.149 11.624 6.906 ? ? ? H2   ALK 15 
ALK H5   H5   H 0 1 N N N 16.036 12.934 4.629 ? ? ? H5   ALK 16 
ALK H1   H1   H 0 1 N N N 15.293 13.262 8.600 ? ? ? H1   ALK 17 
ALK H21  H21  H 0 1 N N N 13.477 14.228 6.281 ? ? ? H21  ALK 18 
# 
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 
ALK O3 C5   SING N N 1  
ALK O3 P1   SING N N 2  
ALK C3 C2   SING N N 3  
ALK C2 O5   SING N N 4  
ALK C2 P1   SING N N 5  
ALK O1 P1   SING N N 6  
ALK C5 H5C1 SING N N 7  
ALK C5 H5C2 SING N N 8  
ALK C5 H5C3 SING N N 9  
ALK C3 H3C1 SING N N 10 
ALK C3 H3C2 SING N N 11 
ALK C3 H3C3 SING N N 12 
ALK C2 H2   SING N N 13 
ALK O5 H5   SING N N 14 
ALK O1 H1   SING N N 15 
ALK O2 H21  SING N N 16 
ALK O2 P1   SING N N 17 
# 
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 
ALK SMILES           ACDLabs              10.04 OC(C)P(OC)(O)O                                            
ALK InChI            InChI                1.02b InChI=1/C3H11O4P/c1-3(4)8(5,6)7-2/h3-6,8H,1-2H3/t3-/m1/s1 
ALK InChIKey         InChI                1.02b XATIWXSFCCTZRB-GSVOUGTGBE                                 
ALK SMILES_CANONICAL CACTVS               3.341 CO[P](O)(O)[C@H](C)O                                      
ALK SMILES           CACTVS               3.341 CO[P](O)(O)[CH](C)O                                       
ALK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](O)[P](O)(O)OC                                      
ALK SMILES           "OpenEye OEToolkits" 1.5.0 CC(O)[P](O)(O)OC                                          
# 
_pdbx_chem_comp_identifier.comp_id           ALK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        (1R)-1-[dihydroxy(methoxy)-lambda~5~-phosphanyl]ethanol 
# 
