data_B71
#

_chem_comp.id                                   B71
_chem_comp.name                                 "3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H32 N O7 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID"
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2007-01-30
_chem_comp.pdbx_modified_date                   2021-03-13
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       424.386
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B71
_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                 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
B71  CAA   CAA   C  0  1  N  N  N  24.681  33.704  42.453    3.064  -5.026   -1.138  CAA   B71   1  
B71  CAL   CAL   C  0  1  N  N  N  23.916  33.779  41.131    2.453  -5.335   -2.495  CAL   B71   2  
B71  CAM   CAM   C  0  1  N  N  N  24.889  33.830  39.952    0.971  -4.967   -2.539  CAM   B71   3  
B71  CAN   CAN   C  0  1  N  N  N  24.142  34.122  38.649    0.368  -5.249   -3.917  CAN   B71   4  
B71  CAO   CAO   C  0  1  N  N  N  23.230  32.967  38.231   -1.107  -4.843   -3.969  CAO   B71   5  
B71  CAP   CAP   C  0  1  N  N  N  24.027  31.780  37.685   -1.744  -5.037   -5.349  CAP   B71   6  
B71  CAQ   CAQ   C  0  1  N  N  N  23.072  30.730  37.111   -3.197  -4.562   -5.420  CAQ   B71   7  
B71  CAR   CAR   C  0  1  N  N  N  23.816  29.606  36.387   -3.791  -4.807   -6.810  CAR   B71   8  
B71  CAS   CAS   C  0  1  N  N  N  24.679  30.172  35.259   -5.236  -4.305   -6.892  CAS   B71   9  
B71  CAT   CAT   C  0  1  N  N  N  25.284  29.070  34.385   -5.838  -4.508   -8.277  CAT   B71  10  
B71  OAV   OAV   O  0  1  N  N  N  26.183  29.722  33.475   -7.181  -4.045   -8.294  OAV   B71  11  
B71  CAW   CAW   C  0  1  Y  N  N  26.304  29.088  32.276   -7.860  -4.157   -9.480  CAW   B71  12  
B71  CAK   CAK   C  0  1  Y  N  N  25.256  28.341  31.751   -7.236  -4.700  -10.586  CAK   B71  13  
B71  CAI   CAI   C  0  1  Y  N  N  27.470  29.267  31.540   -9.173  -3.727   -9.574  CAI   B71  14  
B71  CAH   CAH   C  0  1  Y  N  N  27.599  28.713  30.270   -9.847  -3.849  -10.785  CAH   B71  15  
B71  CAJ   CAJ   C  0  1  Y  N  N  26.555  27.969  29.732   -9.179  -4.401  -11.869  CAJ   B71  16  
B71  NAY   NAY   N  1  1  Y  N  N  25.381  27.781  30.473   -7.908  -4.806  -11.740  NAY   B71  17  
B71  CAU   CAU   C  0  1  N  N  N  24.260  27.014  29.885   -7.232  -5.382  -12.899  CAU   B71  18  
B71  CAX   CAX   C  0  1  N  N  N  24.125  25.639  30.542   -6.517  -4.303  -13.730  CAX   B71  19  
B71  PBA   PBA   P  0  1  N  N  N  22.557  24.847  30.000   -5.339  -3.332  -12.697  PBA   B71  20  
B71  OAF   OAF   O  0  1  N  N  N  22.596  24.837  28.389   -4.253  -4.149  -12.063  OAF   B71  21  
B71  OAG   OAG   O  0  1  N  N  N  22.579  23.311  30.483   -4.831  -2.184  -13.715  OAG   B71  22  
B71  OAC   OAC   O  0  1  N  N  N  21.385  25.558  30.555   -6.290  -2.516  -11.678  OAC   B71  23  
B71  PAZ   PAZ   P  0  1  N  N  N  25.596  24.592  30.194   -5.865  -5.056  -15.293  PAZ   B71  24  
B71  OAD   OAD   O  0  1  N  N  N  25.274  23.138  30.808   -7.207  -5.474  -16.090  OAD   B71  25  
B71  OAE   OAE   O  0  1  N  N  N  25.718  24.409  28.597   -4.882  -6.166  -15.068  OAE   B71  26  
B71  OAB   OAB   O  0  1  N  N  N  26.824  25.173  30.783   -5.295  -3.794  -16.125  OAB   B71  27  
B71  HAA1  1HAA  H  0  0  N  N  N  25.762  33.686  42.251    2.563  -5.590   -0.344  HAA1  B71  28  
B71  HAA2  2HAA  H  0  0  N  N  N  24.438  34.583  43.068    2.983  -3.959   -0.905  HAA2  B71  29  
B71  HAA3  3HAA  H  0  0  N  N  N  24.394  32.789  42.991    4.125  -5.296   -1.128  HAA3  B71  30  
B71  HAL1  1HAL  H  0  0  N  N  N  23.294  34.686  41.125    2.998  -4.781   -3.269  HAL1  B71  31  
B71  HAL2  2HAL  H  0  0  N  N  N  23.284  32.884  41.033    2.579  -6.403   -2.711  HAL2  B71  32  
B71  HAM1  1HAM  H  0  0  N  N  N  25.399  32.859  39.864    0.427  -5.538   -1.777  HAM1  B71  33  
B71  HAM2  2HAM  H  0  0  N  N  N  25.620  34.632  40.130    0.849  -3.905   -2.295  HAM2  B71  34  
B71  HAN1  1HAN  H  0  0  N  N  N  24.881  34.290  37.852    0.472  -6.316   -4.142  HAN1  B71  35  
B71  HAN2  2HAN  H  0  0  N  N  N  23.511  35.008  38.812    0.928  -4.698   -4.682  HAN2  B71  36  
B71  HAO1  1HAO  H  0  0  N  N  N  22.547  33.324  37.446   -1.674  -5.410   -3.220  HAO1  B71  37  
B71  HAO2  2HAO  H  0  0  N  N  N  22.677  32.628  39.120   -1.197  -3.784   -3.698  HAO2  B71  38  
B71  HAP1  1HAP  H  0  0  N  N  N  24.615  31.331  38.499   -1.684  -6.093   -5.637  HAP1  B71  39  
B71  HAP2  2HAP  H  0  0  N  N  N  24.700  32.131  36.889   -1.148  -4.476   -6.080  HAP2  B71  40  
B71  HAQ1  1HAQ  H  0  0  N  N  N  22.399  31.223  36.394   -3.247  -3.493   -5.183  HAQ1  B71  41  
B71  HAQ2  2HAQ  H  0  0  N  N  N  22.516  30.284  37.948   -3.802  -5.090   -4.675  HAQ2  B71  42  
B71  HAR1  1HAR  H  0  0  N  N  N  23.083  28.905  35.962   -3.762  -5.879   -7.037  HAR1  B71  43  
B71  HAR2  2HAR  H  0  0  N  N  N  24.467  29.089  37.107   -3.177  -4.299   -7.563  HAR2  B71  44  
B71  HAS1  1HAS  H  0  0  N  N  N  25.498  30.756  35.704   -5.852  -4.831   -6.153  HAS1  B71  45  
B71  HAS2  2HAS  H  0  0  N  N  N  24.036  30.796  34.621   -5.255  -3.237   -6.642  HAS2  B71  46  
B71  HAT1  1HAT  H  0  0  N  N  N  24.495  28.539  33.833   -5.838  -5.572   -8.533  HAT1  B71  47  
B71  HAT2  2HAT  H  0  0  N  N  N  25.810  28.322  34.996   -5.267  -3.964   -9.036  HAT2  B71  48  
B71  HAK   HAK   H  0  1  N  N  N  24.352  28.193  32.324   -6.213  -5.056  -10.581  HAK   B71  49  
B71  HAI   HAI   H  0  1  N  N  N  28.283  29.842  31.958   -9.681  -3.298   -8.715  HAI   B71  50  
B71  HAH   HAH   H  0  1  N  N  N  28.507  28.860  29.704  -10.876  -3.518  -10.880  HAH   B71  51  
B71  HAJ   HAJ   H  0  1  N  N  N  26.649  27.538  28.746   -9.641  -4.526  -12.841  HAJ   B71  52  
B71  HAU1  1HAU  H  0  0  N  N  N  23.326  27.575  30.037   -8.003  -5.902  -13.478  HAU1  B71  53  
B71  HAU2  2HAU  H  0  0  N  N  N  24.460  26.870  28.813   -6.521  -6.139  -12.551  HAU2  B71  54  
B71  HAX   HAX   H  0  1  N  N  N  24.083  25.760  31.634   -7.249  -3.569  -14.087  HAX   B71  55  
B71  HOAG  HOAG  H  0  0  N  N  N  22.583  22.740  29.724   -4.151  -1.547  -13.410  HOAG  B71  56  
B71  HOAC  HOAC  H  0  0  N  N  N  21.517  25.710  31.483   -5.877  -1.940  -11.000  HOAC  B71  57  
B71  HOAD  HOAD  H  0  0  N  N  N  25.211  22.503  30.104   -7.124  -5.943  -16.947  HOAD  B71  58  
B71  HOAB  HOAB  H  0  0  N  N  N  27.474  25.297  30.102   -4.858  -3.953  -16.989  HOAB  B71  59  
#   #
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
B71  CAA  CAL   SING  N  N   1  
B71  CAA  HAA1  SING  N  N   2  
B71  CAA  HAA2  SING  N  N   3  
B71  CAA  HAA3  SING  N  N   4  
B71  CAL  CAM   SING  N  N   5  
B71  CAL  HAL1  SING  N  N   6  
B71  CAL  HAL2  SING  N  N   7  
B71  CAM  CAN   SING  N  N   8  
B71  CAM  HAM1  SING  N  N   9  
B71  CAM  HAM2  SING  N  N  10  
B71  CAN  CAO   SING  N  N  11  
B71  CAN  HAN1  SING  N  N  12  
B71  CAN  HAN2  SING  N  N  13  
B71  CAO  CAP   SING  N  N  14  
B71  CAO  HAO1  SING  N  N  15  
B71  CAO  HAO2  SING  N  N  16  
B71  CAP  CAQ   SING  N  N  17  
B71  CAP  HAP1  SING  N  N  18  
B71  CAP  HAP2  SING  N  N  19  
B71  CAQ  CAR   SING  N  N  20  
B71  CAQ  HAQ1  SING  N  N  21  
B71  CAQ  HAQ2  SING  N  N  22  
B71  CAR  CAS   SING  N  N  23  
B71  CAR  HAR1  SING  N  N  24  
B71  CAR  HAR2  SING  N  N  25  
B71  CAS  CAT   SING  N  N  26  
B71  CAS  HAS1  SING  N  N  27  
B71  CAS  HAS2  SING  N  N  28  
B71  CAT  OAV   SING  N  N  29  
B71  CAT  HAT1  SING  N  N  30  
B71  CAT  HAT2  SING  N  N  31  
B71  OAV  CAW   SING  N  N  32  
B71  CAW  CAI   DOUB  Y  N  33  
B71  CAW  CAK   SING  Y  N  34  
B71  CAK  NAY   DOUB  Y  N  35  
B71  CAK  HAK   SING  N  N  36  
B71  CAI  CAH   SING  Y  N  37  
B71  CAI  HAI   SING  N  N  38  
B71  CAH  CAJ   DOUB  Y  N  39  
B71  CAH  HAH   SING  N  N  40  
B71  CAJ  NAY   SING  Y  N  41  
B71  CAJ  HAJ   SING  N  N  42  
B71  NAY  CAU   SING  N  N  43  
B71  CAU  CAX   SING  N  N  44  
B71  CAU  HAU1  SING  N  N  45  
B71  CAU  HAU2  SING  N  N  46  
B71  CAX  PBA   SING  N  N  47  
B71  CAX  PAZ   SING  N  N  48  
B71  CAX  HAX   SING  N  N  49  
B71  PBA  OAF   DOUB  N  N  50  
B71  PBA  OAG   SING  N  N  51  
B71  PBA  OAC   SING  N  N  52  
B71  OAG  HOAG  SING  N  N  53  
B71  OAC  HOAC  SING  N  N  54  
B71  PAZ  OAE   DOUB  N  N  55  
B71  PAZ  OAB   SING  N  N  56  
B71  PAZ  OAD   SING  N  N  57  
B71  OAD  HOAD  SING  N  N  58  
B71  OAB  HOAB  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
B71  SMILES            ACDLabs               10.04  "O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCCCC)c1"  
B71  SMILES_CANONICAL  CACTVS                3.341  "CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1"  
B71  SMILES            CACTVS                3.341  "CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1"  
B71  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O"  
B71  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O"  
B71  InChI             InChI                 1.03   "InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)/p+1"  
B71  InChIKey          InChI                 1.03   QYJHUOZDBUEKQC-UHFFFAOYSA-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
B71  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-(decyloxy)-1-(2,2-diphosphonoethyl)pyridinium"  
B71  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[2-(3-decoxypyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic 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
B71  "Create component"   2007-01-30  PDBJ  
B71  "Modify descriptor"  2011-06-04  RCSB  
B71  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     B71
_pdbx_chem_comp_synonyms.name        "2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
