data_B29
# 
_chem_comp.id                                    B29 
_chem_comp.name                                  "[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 O8 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-30 
_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                        448.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B29 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
B29 CAY  CAY  C 0 1 Y N N 43.133 34.020 56.140 4.673 0.301  0.182  CAY  B29 1  
B29 CAP  CAP  C 0 1 Y N N 44.020 32.950 56.197 5.366 -0.438 1.159  CAP  B29 2  
B29 CAI  CAI  C 0 1 Y N N 44.147 32.080 55.118 6.734 -0.197 1.344  CAI  B29 3  
B29 CAH  CAH  C 0 1 Y N N 43.390 32.283 53.969 7.406 0.758  0.577  CAH  B29 4  
B29 CAO  CAO  C 0 1 Y N N 42.505 33.354 53.910 6.739 1.505  -0.398 CAO  B29 5  
B29 CAX  CAX  C 0 1 Y N N 42.369 34.216 54.995 5.379 1.243  -0.559 CAX  B29 6  
B29 OAT  OAT  O 0 1 Y N N 41.587 35.319 55.195 4.556 1.860  -1.452 OAT  B29 7  
B29 CBA  CBA  C 0 1 Y N N 41.849 35.842 56.433 3.315 1.321  -1.293 CBA  B29 8  
B29 CAZ  CAZ  C 0 1 Y N N 42.814 35.039 57.033 3.330 0.352  -0.295 CAZ  B29 9  
B29 CAQ  CAQ  C 0 1 Y N N 43.321 35.400 58.277 2.129 -0.315 0.008  CAQ  B29 10 
B29 CAK  CAK  C 0 1 Y N N 42.872 36.552 58.916 0.971 0.022  -0.706 CAK  B29 11 
B29 CAN  CAN  C 0 1 Y N N 41.905 37.347 58.308 0.999 1.002  -1.701 CAN  B29 12 
B29 CAW  CAW  C 0 1 Y N N 41.388 36.994 57.065 2.180 1.678  -2.019 CAW  B29 13 
B29 CAV  CAV  C 0 1 Y N N 40.403 37.772 56.458 2.236 2.692  -3.042 CAV  B29 14 
B29 CAR  CAR  C 0 1 Y N N 40.527 39.154 56.345 2.001 4.031  -2.719 CAR  B29 15 
B29 CAM  CAM  C 0 1 Y N N 39.300 37.148 55.881 2.526 2.341  -4.364 CAM  B29 16 
B29 CAJ  CAJ  C 0 1 Y N N 38.357 37.905 55.191 2.580 3.321  -5.354 CAJ  B29 17 
B29 CAL  CAL  C 0 1 Y N N 38.487 39.285 55.069 2.344 4.657  -5.027 CAL  B29 18 
B29 CAU  CAU  C 0 1 Y N N 39.581 39.914 55.656 2.055 5.012  -3.710 CAU  B29 19 
B29 CAS  CAS  C 0 1 N N N 39.785 41.415 55.423 1.804 6.440  -3.361 CAS  B29 20 
B29 CBB  CBB  C 0 1 N N N 39.208 42.304 56.530 3.033 7.302  -2.946 CBB  B29 21 
B29 PBC  PBC  P 0 1 N N N 39.967 43.997 56.390 3.981 6.582  -1.562 PBC  B29 22 
B29 OAD  OAD  O 0 1 N N N 39.531 44.680 55.007 4.555 5.219  -1.815 OAD  B29 23 
B29 OAE  OAE  O 0 1 N N N 39.303 44.871 57.564 2.954 6.678  -0.318 OAE  B29 24 
B29 OAA  OAA  O 0 1 N N N 41.428 43.858 56.600 5.080 7.716  -1.217 OAA  B29 25 
B29 PBD  PBD  P 0 1 N N N 37.351 42.485 56.479 2.492 9.071  -2.907 PBD  B29 26 
B29 OAF  OAF  O 0 1 N N N 36.956 42.856 54.972 1.983 9.599  -4.216 OAF  B29 27 
B29 OAG  OAG  O 0 1 N N N 36.822 41.030 56.903 1.427 9.097  -1.692 OAG  B29 28 
B29 OAB  OAB  O 0 1 N N N 36.930 43.572 57.395 3.768 9.858  -2.303 OAB  B29 29 
B29 OAC  OAC  O 0 1 N N N 39.570 41.806 57.820 3.973 7.331  -4.020 OAC  B29 30 
B29 HAP  HAP  H 0 1 N N N 44.614 32.793 57.085 4.858 -1.184 1.763  HAP  B29 31 
B29 HAI  HAI  H 0 1 N N N 44.833 31.248 55.173 7.279 -0.762 2.096  HAI  B29 32 
B29 HAH  HAH  H 0 1 N N N 43.489 31.613 53.128 8.468 0.924  0.741  HAH  B29 33 
B29 HAO  HAO  H 0 1 N N N 41.920 33.518 53.017 7.254 2.247  -0.997 HAO  B29 34 
B29 HAQ  HAQ  H 0 1 N N N 44.069 34.781 58.751 2.091 -1.079 0.779  HAQ  B29 35 
B29 HAK  HAK  H 0 1 N N N 43.273 36.828 59.880 0.038 -0.487 -0.480 HAK  B29 36 
B29 HAN  HAN  H 0 1 N N N 41.555 38.241 58.802 0.077 1.234  -2.231 HAN  B29 37 
B29 HAR  HAR  H 0 1 N N N 41.373 39.648 56.800 1.775 4.315  -1.693 HAR  B29 38 
B29 HAM  HAM  H 0 1 N N N 39.176 36.079 55.969 2.712 1.304  -4.634 HAM  B29 39 
B29 HAJ  HAJ  H 0 1 N N N 37.508 37.411 54.742 2.804 3.045  -6.380 HAJ  B29 40 
B29 HAL  HAL  H 0 1 N N N 37.750 39.859 54.527 2.387 5.414  -5.806 HAL  B29 41 
B29 HAS1 1HAS H 0 0 N N N 40.867 41.605 55.365 1.065 6.496  -2.544 HAS1 B29 42 
B29 HAS2 2HAS H 0 0 N N N 39.250 41.670 54.496 1.308 6.922  -4.221 HAS2 B29 43 
B29 HOAE HOAE H 0 0 N N N 39.172 44.325 58.330 3.227 6.315  0.552  HOAE B29 44 
B29 HOAA HOAA H 0 0 N N N 41.868 43.828 55.759 5.737 7.541  -0.510 HOAA B29 45 
B29 HOAG HOAG H 0 0 N N N 36.717 40.492 56.127 0.957 9.934  -1.490 HOAG B29 46 
B29 HOAB HOAB H 0 0 N N N 36.840 43.227 58.276 3.726 10.834 -2.215 HOAB B29 47 
B29 HOAC HOAC H 0 0 N N N 39.650 40.860 57.784 4.385 6.453  -4.084 HOAC B29 48 
# 
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 
B29 CAY CAX  DOUB Y N 1  
B29 CAY CAP  SING Y N 2  
B29 CAY CAZ  SING Y N 3  
B29 CAP CAI  DOUB Y N 4  
B29 CAP HAP  SING N N 5  
B29 CAI CAH  SING Y N 6  
B29 CAI HAI  SING N N 7  
B29 CAH CAO  DOUB Y N 8  
B29 CAH HAH  SING N N 9  
B29 CAO CAX  SING Y N 10 
B29 CAO HAO  SING N N 11 
B29 CAX OAT  SING Y N 12 
B29 OAT CBA  SING Y N 13 
B29 CBA CAZ  DOUB Y N 14 
B29 CBA CAW  SING Y N 15 
B29 CAZ CAQ  SING Y N 16 
B29 CAQ CAK  DOUB Y N 17 
B29 CAQ HAQ  SING N N 18 
B29 CAK CAN  SING Y N 19 
B29 CAK HAK  SING N N 20 
B29 CAN CAW  DOUB Y N 21 
B29 CAN HAN  SING N N 22 
B29 CAW CAV  SING N N 23 
B29 CAV CAM  DOUB Y N 24 
B29 CAV CAR  SING Y N 25 
B29 CAR CAU  DOUB Y N 26 
B29 CAR HAR  SING N N 27 
B29 CAM CAJ  SING Y N 28 
B29 CAM HAM  SING N N 29 
B29 CAJ CAL  DOUB Y N 30 
B29 CAJ HAJ  SING N N 31 
B29 CAL CAU  SING Y N 32 
B29 CAL HAL  SING N N 33 
B29 CAU CAS  SING N N 34 
B29 CAS CBB  SING N N 35 
B29 CAS HAS1 SING N N 36 
B29 CAS HAS2 SING N N 37 
B29 CBB PBC  SING N N 38 
B29 CBB PBD  SING N N 39 
B29 CBB OAC  SING N N 40 
B29 PBC OAD  DOUB N N 41 
B29 PBC OAA  SING N N 42 
B29 PBC OAE  SING N N 43 
B29 OAE HOAE SING N N 44 
B29 OAA HOAA SING N N 45 
B29 PBD OAF  DOUB N N 46 
B29 PBD OAG  SING N N 47 
B29 PBD OAB  SING N N 48 
B29 OAG HOAG SING N N 49 
B29 OAB HOAB SING N N 50 
B29 OAC HOAC SING N N 51 
# 
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 
B29 SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4                                                                                                                   
B29 InChI            InChI                1.02b InChI=1/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H 
B29 InChIKey         InChI                1.02b BYVXAUZOTGITQZ-DQJGQVQXCS                                                                                                                                                  
B29 SMILES_CANONICAL CACTVS               3.341 OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O                                                                                                                 
B29 SMILES           CACTVS               3.341 OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O                                                                                                                 
B29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O                                                                                                                 
B29 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(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 
B29 "SYSTEMATIC NAME" ACDLabs              10.04 "[2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)" 
B29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid"        
# 
