data_252
# 
_chem_comp.id                                    252 
_chem_comp.name                                  "(1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H22 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_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                        304.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     252 
_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   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 
252 CAA  CAA  C 0 1 N N N 26.089 44.948 15.590 7.915  0.060  -0.809 CAA  252 1  
252 CAI  CAI  C 0 1 N N N 26.819 44.481 14.329 6.819  -0.075 0.249  CAI  252 2  
252 CAJ  CAJ  C 0 1 N N N 26.732 45.560 13.247 5.448  0.076  -0.415 CAJ  252 3  
252 CAK  CAK  C 0 1 N N N 27.511 45.153 11.997 4.352  -0.059 0.643  CAK  252 4  
252 CAL  CAL  C 0 1 N N N 27.402 46.236 10.925 2.981  0.091  -0.020 CAL  252 5  
252 CAM  CAM  C 0 1 N N N 28.261 45.848 9.723  1.884  -0.043 1.038  CAM  252 6  
252 CAN  CAN  C 0 1 N N N 28.000 46.744 8.508  0.514  0.107  0.374  CAN  252 7  
252 CAO  CAO  C 0 1 N N N 28.669 46.082 7.308  -0.583 -0.027 1.432  CAO  252 8  
252 CAP  CAP  C 0 1 N N N 28.320 46.654 5.929  -1.953 -0.012 0.752  CAP  252 9  
252 P1P  P1P  P 0 1 N N N 28.703 45.252 4.768  -2.093 1.470  -0.300 P1P  252 10 
252 OAE  OAE  O 0 1 N N N 30.209 44.819 5.140  -3.579 1.555  -0.913 OAE  252 11 
252 OAF  OAF  O 0 1 N N N 27.706 44.088 5.262  -1.800 2.784  0.583  OAF  252 12 
252 OAB  OAB  O 0 1 N N N 28.509 45.635 3.351  -1.109 1.388  -1.402 OAB  252 13 
252 P1R  P1R  P 0 1 N N N 26.528 47.119 5.701  -2.137 -1.506 -0.277 P1R  252 14 
252 OAG  OAG  O 0 1 N N N 26.241 48.420 6.607  -1.851 -2.813 0.619  OAG  252 15 
252 OAH  OAH  O 0 1 N N N 26.443 47.627 4.174  -3.514 -1.568 -0.815 OAH  252 16 
252 OAC  OAC  O 0 1 N N N 25.564 46.032 5.986  -1.087 -1.451 -1.496 OAC  252 17 
252 OAD  OAD  O 0 1 N N N 29.127 47.798 5.629  -2.979 0.011  1.746  OAD  252 18 
252 HAA1 1HAA H 0 0 N N N 26.811 45.060 16.412 8.892  -0.047 -0.336 HAA1 252 19 
252 HAA2 2HAA H 0 0 N N N 25.603 45.915 15.395 7.790  -0.717 -1.564 HAA2 252 20 
252 HAA3 3HAA H 0 0 N N N 25.328 44.204 15.870 7.846  1.040  -1.282 HAA3 252 21 
252 HAI1 1HAI H 0 0 N N N 27.875 44.291 14.569 6.888  -1.055 0.721  HAI1 252 22 
252 HAI2 2HAI H 0 0 N N N 26.349 43.558 13.959 6.944  0.702  1.003  HAI2 252 23 
252 HAJ1 1HAJ H 0 0 N N N 25.676 45.709 12.976 5.379  1.056  -0.887 HAJ1 252 24 
252 HAJ2 2HAJ H 0 0 N N N 27.169 46.488 13.644 5.323  -0.701 -1.169 HAJ2 252 25 
252 HAK1 1HAK H 0 0 N N N 28.569 45.012 12.261 4.421  -1.039 1.116  HAK1 252 26 
252 HAK2 2HAK H 0 0 N N N 27.090 44.217 11.603 4.477  0.717  1.398  HAK2 252 27 
252 HAL1 1HAL H 0 0 N N N 26.353 46.336 10.610 2.912  1.071  -0.493 HAL1 252 28 
252 HAL2 2HAL H 0 0 N N N 27.754 47.195 11.334 2.856  -0.685 -0.775 HAL2 252 29 
252 HAM1 1HAM H 0 0 N N N 29.320 45.941 10.005 1.954  -1.023 1.510  HAM1 252 30 
252 HAM2 2HAM H 0 0 N N N 28.004 44.816 9.443  2.010  0.733  1.792  HAM2 252 31 
252 HAN1 1HAN H 0 0 N N N 26.918 46.843 8.334  0.445  1.087  -0.098 HAN1 252 32 
252 HAN2 2HAN H 0 0 N N N 28.407 47.753 8.673  0.389  -0.669 -0.380 HAN2 252 33 
252 HAO1 1HAO H 0 0 N N N 29.756 46.191 7.440  -0.455 -0.966 1.971  HAO1 252 34 
252 HAO2 2HAO H 0 0 N N N 28.301 45.045 7.299  -0.516 0.805  2.133  HAO2 252 35 
252 HOAE HOAE H 0 0 N N N 30.720 44.734 4.344  -3.726 2.322  -1.484 HOAE 252 36 
252 HOAF HOAF H 0 0 N N N 27.510 43.509 4.535  -2.408 2.902  1.326  HOAF 252 37 
252 HOAG HOAG H 0 0 N N N 26.185 48.164 7.520  -0.941 -2.879 0.940  HOAG 252 38 
252 HOAC HOAC H 0 0 N N N 25.358 45.572 5.181  -1.128 -2.217 -2.086 HOAC 252 39 
252 HOAD HOAD H 0 0 N N N 29.306 48.279 6.429  -2.942 0.780  2.331  HOAD 252 40 
# 
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 
252 CAA CAI  SING N N 1  
252 CAA HAA1 SING N N 2  
252 CAA HAA2 SING N N 3  
252 CAA HAA3 SING N N 4  
252 CAI CAJ  SING N N 5  
252 CAI HAI1 SING N N 6  
252 CAI HAI2 SING N N 7  
252 CAJ CAK  SING N N 8  
252 CAJ HAJ1 SING N N 9  
252 CAJ HAJ2 SING N N 10 
252 CAK CAL  SING N N 11 
252 CAK HAK1 SING N N 12 
252 CAK HAK2 SING N N 13 
252 CAL CAM  SING N N 14 
252 CAL HAL1 SING N N 15 
252 CAL HAL2 SING N N 16 
252 CAM CAN  SING N N 17 
252 CAM HAM1 SING N N 18 
252 CAM HAM2 SING N N 19 
252 CAN CAO  SING N N 20 
252 CAN HAN1 SING N N 21 
252 CAN HAN2 SING N N 22 
252 CAO CAP  SING N N 23 
252 CAO HAO1 SING N N 24 
252 CAO HAO2 SING N N 25 
252 CAP P1P  SING N N 26 
252 CAP OAD  SING N N 27 
252 CAP P1R  SING N N 28 
252 P1P OAB  DOUB N N 29 
252 P1P OAE  SING N N 30 
252 P1P OAF  SING N N 31 
252 OAE HOAE SING N N 32 
252 OAF HOAF SING N N 33 
252 P1R OAH  DOUB N N 34 
252 P1R OAC  SING N N 35 
252 P1R OAG  SING N N 36 
252 OAG HOAG SING N N 37 
252 OAC HOAC SING N N 38 
252 OAD HOAD SING N N 39 
# 
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 
252 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(CCCCCCCC)P(=O)(O)O                                                                                          
252 InChI            InChI                1.02b InChI=1/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H 
252 InChIKey         InChI                1.02b COHUUYPEYRMWTH-FBJGXTGVCO                                                                                                 
252 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O                                                                                      
252 SMILES           CACTVS               3.341 CCCCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O                                                                                      
252 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O                                                                                          
252 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC(O)(P(=O)(O)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 
252 "SYSTEMATIC NAME" ACDLabs              10.04 "(1-hydroxynonane-1,1-diyl)bis(phosphonic acid)" 
252 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-hydroxy-1-phosphono-nonyl)phosphonic acid"   
# 
