data_POT
# 
_chem_comp.id                                    POT 
_chem_comp.name                                  "(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 Cl O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-20 
_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                        262.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
POT P    P   P  0 1 N N S 10.464 27.323 21.427 5.228 0.688  2.811  P    POT 1  
POT C1   C1  C  0 1 N N N 9.031  28.236 21.118 3.541 1.179  2.528  C1   POT 2  
POT O1   O1  O  0 1 N N N 11.736 28.018 20.818 6.030 1.627  3.662  O1   POT 3  
POT O2   O2  O  0 1 N N N 10.598 27.046 23.027 5.150 -0.836 3.329  O2   POT 4  
POT C2   C2  C  0 1 N N S 9.795  26.420 24.076 4.424 -1.116 4.526  C2   POT 5  
POT C3   C3  C  0 1 N N N 10.726 25.747 25.084 4.496 -2.618 4.808  C3   POT 6  
POT C4   C4  C  0 1 N N N 11.435 24.613 24.400 3.953 -3.449 3.653  C4   POT 7  
POT C5   C5  C  0 1 N N N 8.950  27.402 24.881 5.036 -0.311 5.669  C5   POT 8  
POT O3   O3  O  0 1 N N N 9.076  28.756 24.347 4.354 -0.602 6.885  O3   POT 9  
POT C6   C6  C  0 1 Y N N 8.076  31.369 26.885 6.868 0.532  9.289  C6   POT 10 
POT C7   C7  C  0 1 Y N N 7.050  32.085 26.162 6.560 -0.274 10.385 C7   POT 11 
POT C8   C8  C  0 1 Y N N 6.688  31.691 24.827 5.511 -1.190 10.305 C8   POT 12 
POT C9   C9  C  0 1 Y N N 7.354  30.580 24.212 4.770 -1.300 9.129  C9   POT 13 
POT C10  C10 C  0 1 Y N N 8.393  29.843 24.921 5.082 -0.493 8.040  C10  POT 14 
POT C11  C11 C  0 1 Y N N 8.742  30.255 26.267 6.127 0.422  8.113  C11  POT 15 
POT CL1  CL1 CL 0 0 N N N ?      ?      ?      6.030 0.459  0.989  CL1  POT 16 
POT H41  1H4 H  0 1 N N N 11.608 24.871 23.345 2.894 -3.238 3.472  H41  POT 17 
POT H42  2H4 H  0 1 N N N 12.400 24.432 24.896 4.507 -3.247 2.731  H42  POT 18 
POT H43  3H4 H  0 1 N N N 10.816 23.706 24.458 4.049 -4.516 3.879  H43  POT 19 
POT H31  1H3 H  0 1 N N N 11.462 26.476 25.455 3.912 -2.857 5.705  H31  POT 20 
POT H32  2H3 H  0 1 N N N 10.144 25.366 25.936 5.534 -2.912 4.999  H32  POT 21 
POT H2   H2  H  0 1 N N N 9.125  25.720 23.555 3.385 -0.809 4.357  H2   POT 22 
POT H51  1H5 H  0 1 N N N 7.895  27.093 24.830 6.089 -0.573 5.816  H51  POT 23 
POT H52  2H5 H  0 1 N N N 9.303  27.399 25.923 4.962 0.766  5.488  H52  POT 24 
POT H11  H11 H  0 1 N N N 9.508  29.721 26.809 6.371 1.053  7.262  H11  POT 25 
POT H6   H6  H  0 1 N N N 8.342  31.670 27.888 7.684 1.245  9.352  H6   POT 26 
POT H7   H7  H  0 1 N N N 6.551  32.922 26.628 7.137 -0.187 11.301 H7   POT 27 
POT H8   H8  H  0 1 N N N 5.920  32.228 24.291 5.272 -1.817 11.159 H8   POT 28 
POT H9   H9  H  0 1 N N N 7.082  30.285 23.209 3.954 -2.015 9.072  H9   POT 29 
POT H11A 1H1 H  0 0 N N N 8.508  28.430 22.066 2.957 0.327  2.172  H11A POT 30 
POT H12  2H1 H  0 1 N N N 9.300  29.192 20.646 3.098 1.549  3.456  H12  POT 31 
POT H13  3H1 H  0 1 N N N 8.372  27.667 20.446 3.503 1.973  1.777  H13  POT 32 
# 
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 
POT P   O2   SING N N 1  
POT P   C1   SING N N 2  
POT P   O1   DOUB N N 3  
POT P   CL1  SING N N 4  
POT C1  H11A SING N N 5  
POT C1  H12  SING N N 6  
POT C1  H13  SING N N 7  
POT O2  C2   SING N N 8  
POT C2  C3   SING N N 9  
POT C2  C5   SING N N 10 
POT C2  H2   SING N N 11 
POT C3  C4   SING N N 12 
POT C3  H31  SING N N 13 
POT C3  H32  SING N N 14 
POT C4  H41  SING N N 15 
POT C4  H42  SING N N 16 
POT C4  H43  SING N N 17 
POT C5  O3   SING N N 18 
POT C5  H51  SING N N 19 
POT C5  H52  SING N N 20 
POT O3  C10  SING N N 21 
POT C6  C11  SING Y N 22 
POT C6  C7   DOUB Y N 23 
POT C6  H6   SING N N 24 
POT C7  C8   SING Y N 25 
POT C7  H7   SING N N 26 
POT C8  C9   DOUB Y N 27 
POT C8  H8   SING N N 28 
POT C9  C10  SING Y N 29 
POT C9  H9   SING N N 30 
POT C10 C11  DOUB Y N 31 
POT C11 H11  SING N N 32 
# 
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 
POT SMILES           ACDLabs              10.04 ClP(=O)(OC(COc1ccccc1)CC)C                                                                         
POT InChI            InChI                1.02b InChI=1/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1 
POT InChIKey         InChI                1.02b YEIXDWIEYXZUBR-MGPLVRAMBG                                                                          
POT SMILES_CANONICAL CACTVS               3.341 CC[C@@H](COc1ccccc1)O[P@](C)(Cl)=O                                                                 
POT SMILES           CACTVS               3.341 CC[CH](COc1ccccc1)O[P](C)(Cl)=O                                                                    
POT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H](COc1ccccc1)O[P@](=O)(C)Cl                                                                 
POT SMILES           "OpenEye OEToolkits" 1.5.0 CCC(COc1ccccc1)OP(=O)(C)Cl                                                                         
# 
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 
POT "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-1-(phenoxymethyl)propyl (R)-methylphosphonochloridoate" 
POT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-2-(chloro-methyl-phosphoryl)oxybutoxy]benzene           
# 
