data_702
# 
_chem_comp.id                                    702 
_chem_comp.name                                  "(1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-29 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        476.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     702 
_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        3ACY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
702 OAA  OAA  O 0 1 N N N 55.223 7.191  53.683 6.949  -0.985 0.296  OAA  702 1  
702 OAB  OAB  O 0 1 N N N 56.144 5.831  52.108 6.075  -0.903 2.608  OAB  702 2  
702 OAC  OAC  O 0 1 N N N 54.183 5.047  53.297 6.978  0.965  1.560  OAC  702 3  
702 OAD  OAD  O 0 1 N N N 51.625 5.266  51.518 5.555  0.239  -1.950 OAD  702 4  
702 OAE  OAE  O 0 1 N N N 51.979 6.739  49.530 5.753  2.454  -0.548 OAE  702 5  
702 OAF  OAF  O 0 1 N N N 53.476 4.779  49.830 3.519  1.609  -1.362 OAF  702 6  
702 CAG  CAG  C 0 1 Y N N 54.141 16.127 58.148 -6.618 3.615  -0.391 CAG  702 7  
702 CAH  CAH  C 0 1 Y N N 53.603 15.468 57.046 -7.555 2.842  0.270  CAH  702 8  
702 CAI  CAI  C 0 1 Y N N 55.497 16.420 58.233 -5.275 3.300  -0.303 CAI  702 9  
702 CAJ  CAJ  C 0 1 Y N N 57.168 18.249 53.032 -6.396 -2.952 0.231  CAJ  702 10 
702 CAK  CAK  C 0 1 Y N N 56.352 18.046 51.925 -5.280 -3.234 -0.536 CAK  702 11 
702 CAL  CAL  C 0 1 Y N N 57.217 12.153 51.047 -1.267 -0.745 -2.781 CAL  702 12 
702 CAM  CAM  C 0 1 Y N N 54.462 15.091 56.021 -7.148 1.756  1.021  CAM  702 13 
702 CAN  CAN  C 0 1 Y N N 56.350 16.064 57.194 -4.868 2.214  0.449  CAN  702 14 
702 CAO  CAO  C 0 1 Y N N 56.255 11.181 50.780 -0.038 -1.157 -2.298 CAO  702 15 
702 CAP  CAP  C 0 1 Y N N 56.836 13.338 51.668 -2.307 -0.498 -1.905 CAP  702 16 
702 CAQ  CAQ  C 0 1 Y N N 57.266 17.270 54.009 -6.421 -1.822 1.028  CAQ  702 17 
702 CAR  CAR  C 0 1 Y N N 55.654 16.848 51.785 -4.188 -2.389 -0.507 CAR  702 18 
702 CAS  CAS  C 0 1 Y N N 54.543 12.566 51.728 -0.884 -1.079 -0.059 CAS  702 19 
702 CAT  CAT  C 0 1 N N N 53.972 9.334  51.976 2.365  -0.551 -0.130 CAT  702 20 
702 CAU  CAU  C 0 1 N N N 53.889 10.308 50.800 1.492  -1.775 -0.416 CAU  702 21 
702 CAV  CAV  C 0 1 N N N 53.087 8.096  51.878 3.726  -1.008 0.401  CAV  702 22 
702 CAW  CAW  C 0 1 N N N 56.720 15.019 54.941 -5.361 0.257  1.930  CAW  702 23 
702 OAX  OAX  O 0 1 N N N 55.072 14.677 52.626 -3.139 -0.421 0.322  OAX  702 24 
702 CAY  CAY  C 0 1 Y N N 54.915 11.380 51.106 0.152  -1.324 -0.939 CAY  702 25 
702 CAZ  CAZ  C 0 1 Y N N 55.818 15.405 56.089 -5.804 1.441  1.111  CAZ  702 26 
702 CBA  CBA  C 0 1 Y N N 55.501 13.532 52.012 -2.118 -0.664 -0.541 CBA  702 27 
702 CBB  CBB  C 0 1 Y N N 56.582 16.065 53.864 -5.332 -0.973 1.061  CBB  702 28 
702 CBC  CBC  C 0 1 Y N N 55.781 15.845 52.752 -4.212 -1.255 0.292  CBC  702 29 
702 CBD  CBD  C 0 1 N N R 53.860 6.857  51.422 4.599  0.215  0.688  CBD  702 30 
702 PBE  PBE  P 0 1 N N N 52.637 5.819  50.537 4.834  1.167  -0.849 PBE  702 31 
702 SBF  SBF  S 0 1 N N N 54.823 6.215  52.647 6.212  -0.327 1.316  SBF  702 32 
702 HOAC HOAC H 0 0 N N N 54.168 5.177  54.238 7.872  0.833  1.903  HOAC 702 33 
702 HOAD HOAD H 0 0 N N N 51.682 4.318  51.532 5.713  0.681  -2.795 HOAD 702 34 
702 HOAE HOAE H 0 0 N N N 52.227 6.476  48.651 6.632  2.239  -0.208 HOAE 702 35 
702 HAG  HAG  H 0 1 N N N 53.488 16.418 58.958 -6.937 4.462  -0.981 HAG  702 36 
702 HAH  HAH  H 0 1 N N N 52.546 15.255 56.989 -8.604 3.089  0.202  HAH  702 37 
702 HAI  HAI  H 0 1 N N N 55.888 16.924 59.105 -4.544 3.904  -0.819 HAI  702 38 
702 HAJ  HAJ  H 0 1 N N N 57.725 19.169 53.131 -7.250 -3.612 0.203  HAJ  702 39 
702 HAK  HAK  H 0 1 N N N 56.259 18.816 51.174 -5.263 -4.117 -1.158 HAK  702 40 
702 HAL  HAL  H 0 1 N N N 58.249 11.988 50.774 -1.412 -0.612 -3.843 HAL  702 41 
702 HAM  HAM  H 0 1 N N N 54.077 14.552 55.168 -7.879 1.152  1.538  HAM  702 42 
702 HAN  HAN  H 0 1 N N N 57.404 16.294 57.243 -3.819 1.968  0.518  HAN  702 43 
702 HAO  HAO  H 0 1 N N N 56.554 10.255 50.311 0.773  -1.350 -2.984 HAO  702 44 
702 HAP  HAP  H 0 1 N N N 57.570 14.101 51.882 -3.266 -0.176 -2.283 HAP  702 45 
702 HAQ  HAQ  H 0 1 N N N 57.874 17.442 54.885 -7.294 -1.604 1.626  HAQ  702 46 
702 HAR  HAR  H 0 1 N N N 55.014 16.694 50.929 -3.317 -2.610 -1.106 HAR  702 47 
702 HAS  HAS  H 0 1 N N N 53.509 12.737 51.991 -0.734 -1.209 1.002  HAS  702 48 
702 HAT  HAT  H 0 1 N N N 55.014 8.989  52.044 2.506  0.018  -1.048 HAT  702 49 
702 HATA HATA H 0 0 N N N 53.670 9.883  52.880 1.877  0.077  0.616  HATA 702 50 
702 HAU  HAU  H 0 1 N N N 54.120 9.801  49.851 1.980  -2.403 -1.161 HAU  702 51 
702 HAUA HAUA H 0 0 N N N 52.881 10.740 50.716 1.351  -2.344 0.503  HAUA 702 52 
702 HAV  HAV  H 0 1 N N N 52.660 7.894  52.871 3.585  -1.577 1.320  HAV  702 53 
702 HAVA HAVA H 0 0 N N N 52.288 8.296  51.149 4.214  -1.637 -0.344 HAVA 702 54 
702 HAW  HAW  H 0 1 N N N 57.764 14.970 55.285 -4.363 0.444  2.328  HAW  702 55 
702 HAWA HAWA H 0 0 N N N 56.426 14.035 54.548 -6.058 0.104  2.754  HAWA 702 56 
702 HBD  HBD  H 0 1 N N N 54.666 7.041  50.696 4.111  0.843  1.433  HBD  702 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 
702 OAA SBF  DOUB N N 1  
702 OAB SBF  DOUB N N 2  
702 OAC SBF  SING N N 3  
702 OAD PBE  SING N N 4  
702 OAE PBE  SING N N 5  
702 OAF PBE  DOUB N N 6  
702 CAG CAH  DOUB Y N 7  
702 CAG CAI  SING Y N 8  
702 CAH CAM  SING Y N 9  
702 CAI CAN  DOUB Y N 10 
702 CAJ CAK  DOUB Y N 11 
702 CAJ CAQ  SING Y N 12 
702 CAK CAR  SING Y N 13 
702 CAL CAO  DOUB Y N 14 
702 CAL CAP  SING Y N 15 
702 CAM CAZ  DOUB Y N 16 
702 CAN CAZ  SING Y N 17 
702 CAO CAY  SING Y N 18 
702 CAP CBA  DOUB Y N 19 
702 CAQ CBB  DOUB Y N 20 
702 CAR CBC  DOUB Y N 21 
702 CAS CAY  DOUB Y N 22 
702 CAS CBA  SING Y N 23 
702 CAT CAU  SING N N 24 
702 CAT CAV  SING N N 25 
702 CAU CAY  SING N N 26 
702 CAV CBD  SING N N 27 
702 CAW CAZ  SING N N 28 
702 CAW CBB  SING N N 29 
702 OAX CBA  SING N N 30 
702 OAX CBC  SING N N 31 
702 CBB CBC  SING Y N 32 
702 CBD PBE  SING N N 33 
702 CBD SBF  SING N N 34 
702 OAC HOAC SING N N 35 
702 OAD HOAD SING N N 36 
702 OAE HOAE SING N N 37 
702 CAG HAG  SING N N 38 
702 CAH HAH  SING N N 39 
702 CAI HAI  SING N N 40 
702 CAJ HAJ  SING N N 41 
702 CAK HAK  SING N N 42 
702 CAL HAL  SING N N 43 
702 CAM HAM  SING N N 44 
702 CAN HAN  SING N N 45 
702 CAO HAO  SING N N 46 
702 CAP HAP  SING N N 47 
702 CAQ HAQ  SING N N 48 
702 CAR HAR  SING N N 49 
702 CAS HAS  SING N N 50 
702 CAT HAT  SING N N 51 
702 CAT HATA SING N N 52 
702 CAU HAU  SING N N 53 
702 CAU HAUA SING N N 54 
702 CAV HAV  SING N N 55 
702 CAV HAVA SING N N 56 
702 CAW HAW  SING N N 57 
702 CAW HAWA SING N N 58 
702 CBD HBD  SING N N 59 
# 
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 
702 SMILES_CANONICAL CACTVS               3.352 "O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O"                                                                                                                                
702 SMILES           CACTVS               3.352 "O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O"                                                                                                                                  
702 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCC[C@H](P(=O)(O)O)S(=O)(=O)O"                                                                                                                                   
702 SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCCC(P(=O)(O)O)S(=O)(=O)O"                                                                                                                                       
702 InChI            InChI                1.03  "InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/t23-/m1/s1" 
702 InChIKey         InChI                1.03  ZMOCESLEEQXYRI-HSZRJFAPSA-N                                                                                                                                                                     
# 
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 
702 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(1R)-4-[3-[2-(phenylmethyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
702 "Create component"     2010-01-29 PDBJ 
702 "Modify aromatic_flag" 2011-06-04 RCSB 
702 "Modify descriptor"    2011-06-04 RCSB 
# 
