data_BH8
# 
_chem_comp.id                                    BH8 
_chem_comp.name                                  "hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H30 N2 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-14 
_chem_comp.pdbx_modified_date                    2014-06-13 
_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                        396.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BH8 
_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        3WCF 
_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 
BH8 OAD OAD O 0  1 N N N 5.814  26.335 -1.719  -2.592 -2.662 -0.511 OAD BH8 1  
BH8 PAX PAX P 0  1 N N N 6.550  27.614 -2.363  -2.550 -1.239 0.241  PAX BH8 2  
BH8 OAE OAE O 0  1 N N N 8.058  27.573 -1.802  -2.840 -1.452 1.810  OAE BH8 3  
BH8 OAB OAB O 0  1 N N N 5.856  28.882 -2.042  -1.175 -0.609 0.060  OAB BH8 4  
BH8 CAU CAU C 0  1 N N S 6.668  27.281 -4.166  -3.820 -0.140 -0.468 CAU BH8 5  
BH8 PAY PAY P 0  1 N N N 6.170  25.553 -4.540  -5.466 -0.893 -0.251 PAY BH8 6  
BH8 OAF OAF O 0  1 N N N 4.565  25.556 -4.653  -5.507 -2.316 -1.003 OAF BH8 7  
BH8 OAG OAG O 0  1 N N N 6.724  25.260 -6.023  -5.740 -1.095 1.233  OAG BH8 8  
BH8 OAC OAC O -1 1 N N N 6.670  24.579 -3.544  -6.527 0.025  -0.844 OAC BH8 9  
BH8 CAT CAT C 0  1 N N N 8.091  27.535 -4.666  -3.780 1.213  0.246  CAT BH8 10 
BH8 NAW NAW N 0  1 Y N N 8.297  28.961 -5.017  -2.501 1.872  -0.027 NAW BH8 11 
BH8 CAJ CAJ C 0  1 Y N N 7.548  29.615 -5.895  -1.367 1.753  0.697  CAJ BH8 12 
BH8 CAI CAI C 0  1 Y N N 9.450  29.614 -4.896  -2.229 2.719  -1.068 CAI BH8 13 
BH8 CAH CAH C 0  1 Y N N 9.429  30.643 -5.740  -0.942 3.092  -0.941 CAH BH8 14 
BH8 NAV NAV N 1  1 Y N N 8.263  30.633 -6.375  -0.438 2.483  0.143  NAV BH8 15 
BH8 CAS CAS C 0  1 N N N 7.932  31.402 -7.596  0.936  2.620  0.631  CAS BH8 16 
BH8 CAR CAR C 0  1 N N N 8.527  30.731 -8.838  1.815  1.544  -0.010 CAR BH8 17 
BH8 CAQ CAQ C 0  1 N N N 8.111  31.460 -10.117 3.250  1.686  0.500  CAQ BH8 18 
BH8 CAP CAP C 0  1 N N N 6.587  31.438 -10.261 4.129  0.610  -0.141 CAP BH8 19 
BH8 CAO CAO C 0  1 N N N 6.164  31.991 -11.624 5.564  0.753  0.368  CAO BH8 20 
BH8 CAN CAN C 0  1 N N N 4.641  32.145 -11.625 6.442  -0.323 -0.273 CAN BH8 21 
BH8 CAM CAM C 0  1 N N N 4.105  32.531 -13.005 7.878  -0.180 0.237  CAM BH8 22 
BH8 CAL CAL C 0  1 N N N 2.610  32.826 -12.861 8.756  -1.257 -0.404 CAL BH8 23 
BH8 CAK CAK C 0  1 N N N 1.818  32.220 -14.022 10.192 -1.113 0.105  CAK BH8 24 
BH8 CAA CAA C 0  1 N N N 2.282  32.811 -15.354 11.070 -2.190 -0.536 CAA BH8 25 
BH8 H1  H1  H 0  1 N N N 5.048  26.620 -1.236  -3.440 -3.121 -0.437 H1  BH8 26 
BH8 H2  H2  H 0  1 N N N 8.251  28.386 -1.351  -2.202 -2.027 2.254  H2  BH8 27 
BH8 H3  H3  H 0  1 N N N 5.950  27.945 -4.669  -3.623 0.005  -1.531 H3  BH8 28 
BH8 H4  H4  H 0  1 N N N 4.203  24.919 -4.048  -6.355 -2.776 -0.929 H4  BH8 29 
BH8 H6  H6  H 0  1 N N N 8.272  26.917 -5.558  -4.596 1.839  -0.116 H6  BH8 30 
BH8 H7  H7  H 0  1 N N N 8.803  27.255 -3.876  -3.888 1.060  1.320  H7  BH8 31 
BH8 H8  H8  H 0  1 N N N 6.535  29.366 -6.173  -1.249 1.153  1.587  H8  BH8 32 
BH8 H9  H9  H 0  1 N N N 10.260 29.355 -4.230  -2.916 3.029  -1.842 H9  BH8 33 
BH8 H10 H10 H 0  1 N N N 10.223 31.361 -5.883  -0.407 3.760  -1.599 H10 BH8 34 
BH8 H11 H11 H 0  1 N N N 8.341  32.419 -7.504  1.319  3.606  0.367  H11 BH8 35 
BH8 H12 H12 H 0  1 N N N 6.839  31.455 -7.704  0.951  2.503  1.714  H12 BH8 36 
BH8 H13 H13 H 0  1 N N N 8.173  29.691 -8.887  1.432  0.558  0.254  H13 BH8 37 
BH8 H14 H14 H 0  1 N N N 9.624  30.742 -8.760  1.801  1.661  -1.094 H14 BH8 38 
BH8 H15 H15 H 0  1 N N N 8.566  30.961 -10.985 3.633  2.672  0.236  H15 BH8 39 
BH8 H16 H16 H 0  1 N N N 8.457  32.503 -10.071 3.264  1.569  1.583  H16 BH8 40 
BH8 H17 H17 H 0  1 N N N 6.140  32.054 -9.467  3.746  -0.376 0.122  H17 BH8 41 
BH8 H18 H18 H 0  1 N N N 6.230  30.402 -10.165 4.114  0.727  -1.225 H18 BH8 42 
BH8 H19 H19 H 0  1 N N N 6.469  31.295 -12.419 5.947  1.739  0.104  H19 BH8 43 
BH8 H20 H20 H 0  1 N N N 6.637  32.970 -11.792 5.578  0.636  1.452  H20 BH8 44 
BH8 H21 H21 H 0  1 N N N 4.363  32.928 -10.904 6.060  -1.309 -0.009 H21 BH8 45 
BH8 H22 H22 H 0  1 N N N 4.187  31.190 -11.322 6.428  -0.206 -1.357 H22 BH8 46 
BH8 H23 H23 H 0  1 N N N 4.256  31.701 -13.711 8.261  0.806  -0.027 H23 BH8 47 
BH8 H24 H24 H 0  1 N N N 4.629  33.425 -13.373 7.892  -0.297 1.320  H24 BH8 48 
BH8 H25 H25 H 0  1 N N N 2.457  33.915 -12.851 8.374  -2.242 -0.140 H25 BH8 49 
BH8 H26 H26 H 0  1 N N N 2.248  32.396 -11.915 8.742  -1.139 -1.488 H26 BH8 50 
BH8 H27 H27 H 0  1 N N N 0.749  32.437 -13.883 10.575 -0.128 -0.159 H27 BH8 51 
BH8 H28 H28 H 0  1 N N N 1.972  31.131 -14.036 10.206 -1.231 1.189  H28 BH8 52 
BH8 H29 H29 H 0  1 N N N 1.703  32.364 -16.176 10.688 -3.176 -0.272 H29 BH8 53 
BH8 H30 H30 H 0  1 N N N 2.127  33.900 -15.346 11.056 -2.073 -1.619 H30 BH8 54 
BH8 H31 H31 H 0  1 N N N 3.351  32.594 -15.499 12.093 -2.088 -0.173 H31 BH8 55 
# 
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 
BH8 CAA CAK SING N N 1  
BH8 CAK CAL SING N N 2  
BH8 CAM CAL SING N N 3  
BH8 CAM CAN SING N N 4  
BH8 CAN CAO SING N N 5  
BH8 CAO CAP SING N N 6  
BH8 CAP CAQ SING N N 7  
BH8 CAQ CAR SING N N 8  
BH8 CAR CAS SING N N 9  
BH8 CAS NAV SING N N 10 
BH8 NAV CAJ DOUB Y N 11 
BH8 NAV CAH SING Y N 12 
BH8 OAG PAY DOUB N N 13 
BH8 CAJ NAW SING Y N 14 
BH8 CAH CAI DOUB Y N 15 
BH8 NAW CAI SING Y N 16 
BH8 NAW CAT SING N N 17 
BH8 CAT CAU SING N N 18 
BH8 OAF PAY SING N N 19 
BH8 PAY CAU SING N N 20 
BH8 PAY OAC SING N N 21 
BH8 CAU PAX SING N N 22 
BH8 PAX OAB DOUB N N 23 
BH8 PAX OAE SING N N 24 
BH8 PAX OAD SING N N 25 
BH8 OAD H1  SING N N 26 
BH8 OAE H2  SING N N 27 
BH8 CAU H3  SING N N 28 
BH8 OAF H4  SING N N 29 
BH8 CAT H6  SING N N 30 
BH8 CAT H7  SING N N 31 
BH8 CAJ H8  SING N N 32 
BH8 CAI H9  SING N N 33 
BH8 CAH H10 SING N N 34 
BH8 CAS H11 SING N N 35 
BH8 CAS H12 SING N N 36 
BH8 CAR H13 SING N N 37 
BH8 CAR H14 SING N N 38 
BH8 CAQ H15 SING N N 39 
BH8 CAQ H16 SING N N 40 
BH8 CAP H17 SING N N 41 
BH8 CAP H18 SING N N 42 
BH8 CAO H19 SING N N 43 
BH8 CAO H20 SING N N 44 
BH8 CAN H21 SING N N 45 
BH8 CAN H22 SING N N 46 
BH8 CAM H23 SING N N 47 
BH8 CAM H24 SING N N 48 
BH8 CAL H25 SING N N 49 
BH8 CAL H26 SING N N 50 
BH8 CAK H27 SING N N 51 
BH8 CAK H28 SING N N 52 
BH8 CAA H29 SING N N 53 
BH8 CAA H30 SING N N 54 
BH8 CAA H31 SING N N 55 
# 
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 
BH8 SMILES           ACDLabs              12.01 "[O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC"                                                                                                 
BH8 InChI            InChI                1.03  "InChI=1S/C15H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(24(18,19)20)25(21,22)23/h11-12,14-15H,2-10,13H2,1H3,(H3-,18,19,20,21,22,23)" 
BH8 InChIKey         InChI                1.03  GYTSEUQBLYSXFG-UHFFFAOYSA-N                                                                                                                       
BH8 SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCC[n+]1ccn(C[C@H]([P](O)(O)=O)[P](O)([O-])=O)c1"                                                                                         
BH8 SMILES           CACTVS               3.370 "CCCCCCCCCC[n+]1ccn(C[CH]([P](O)(O)=O)[P](O)([O-])=O)c1"                                                                                          
BH8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-]"                                                                                                 
BH8 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC[n+]1ccn(c1)CC(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 
BH8 "SYSTEMATIC NAME" ACDLabs              12.01 "hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate" 
BH8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(3-decylimidazol-3-ium-1-yl)-1-phosphono-ethyl]-oxidanyl-phosphinate"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BH8 "Create component" 2013-06-14 PDBJ 
BH8 "Initial release"  2014-06-18 RCSB 
# 
