data_P3T
# 
_chem_comp.id                                    P3T 
_chem_comp.name                                  "(4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N3 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-16 
_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                        319.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P3T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
P3T OAE  OAE  O 0 1 N N N 63.208 75.004 12.295 1.962  -3.402 0.697  OAE  P3T 1  
P3T PAU  PAU  P 0 1 N N N 64.475 75.552 13.082 3.011  -2.588 0.045  PAU  P3T 2  
P3T OAF  OAF  O 0 1 N N N 64.968 74.468 14.154 4.420  -2.834 0.785  OAF  P3T 3  
P3T OAC  OAC  O 0 1 N N N 64.297 76.922 13.711 3.136  -3.014 -1.503 OAC  P3T 4  
P3T OAP  OAP  O 0 1 N N N 65.752 75.676 12.095 2.619  -1.029 0.142  OAP  P3T 5  
P3T CAM  CAM  C 0 1 N N N 66.246 74.441 11.424 1.374  -0.509 -0.329 CAM  P3T 6  
P3T CAS  CAS  C 0 1 Y N N 67.271 74.925 10.389 1.327  0.978  -0.088 CAS  P3T 7  
P3T CAH  CAH  C 0 1 Y N N 66.868 74.725 9.062  2.395  1.623  0.508  CAH  P3T 8  
P3T NAO  NAO  N 0 1 Y N N 67.662 75.114 8.064  2.364  2.924  0.723  NAO  P3T 9  
P3T CAQ  CAQ  C 0 1 Y N N 68.822 75.726 8.274  1.325  3.660  0.383  CAQ  P3T 10 
P3T CAA  CAA  C 0 1 N N N 69.666 76.178 7.056  1.342  5.143  0.651  CAA  P3T 11 
P3T CAR  CAR  C 0 1 Y N N 69.273 75.989 9.584  0.216  3.084  -0.220 CAR  P3T 12 
P3T OAD  OAD  O 0 1 N N N 70.456 76.596 9.760  -0.853 3.847  -0.570 OAD  P3T 13 
P3T CAT  CAT  C 0 1 Y N N 68.475 75.593 10.679 0.217  1.715  -0.467 CAT  P3T 14 
P3T CAG  CAG  C 0 1 N N N 68.952 75.799 12.010 -0.964 1.049  -1.125 CAG  P3T 15 
P3T NAN  NAN  N 0 1 N N N 69.838 76.755 12.251 -1.917 0.613  -0.095 NAN  P3T 16 
P3T CAL  CAL  C 0 1 N N N 70.467 77.079 13.572 -3.084 -0.042 -0.701 CAL  P3T 17 
P3T CAK  CAK  C 0 1 N N N 69.444 77.185 14.715 -4.051 -0.481 0.400  CAK  P3T 18 
P3T CAJ  CAJ  C 0 1 N N N 70.277 77.431 16.012 -5.266 -1.164 -0.231 CAJ  P3T 19 
P3T CAI  CAI  C 0 1 N N N 69.363 77.552 17.236 -6.234 -1.603 0.870  CAI  P3T 20 
P3T NAB  NAB  N 0 1 N N N 70.104 77.996 18.441 -7.401 -2.258 0.264  NAB  P3T 21 
P3T HOAF HOAF H 0 0 N N N 65.066 73.624 13.729 4.719  -3.753 0.765  HOAF P3T 22 
P3T HOAC HOAC H 0 0 N N N 64.260 76.835 14.656 3.807  -2.520 -1.994 HOAC P3T 23 
P3T HAM1 1HAM H 0 0 N N N 66.714 73.760 12.150 1.278  -0.707 -1.396 HAM1 P3T 24 
P3T HAM2 2HAM H 0 0 N N N 65.427 73.876 10.955 0.554  -0.990 0.205  HAM2 P3T 25 
P3T HAH  HAH  H 0 1 N N N 65.918 74.258 8.848  3.265  1.055  0.801  HAH  P3T 26 
P3T HAA1 1HAA H 0 0 N N N 69.014 76.285 6.177  1.764  5.663  -0.209 HAA1 P3T 27 
P3T HAA2 2HAA H 0 0 N N N 70.143 77.144 7.279  0.324  5.492  0.824  HAA2 P3T 28 
P3T HAA3 3HAA H 0 0 N N N 70.441 75.426 6.848  1.950  5.346  1.533  HAA3 P3T 29 
P3T HOAD HOAD H 0 0 N N N 70.867 76.740 8.916  -0.802 4.207  -1.465 HOAD P3T 30 
P3T HAG1 1HAG H 0 0 N N N 68.068 76.040 12.618 -1.452 1.755  -1.796 HAG1 P3T 31 
P3T HAG2 2HAG H 0 0 N N N 69.498 74.872 12.239 -0.623 0.184  -1.693 HAG2 P3T 32 
P3T HNAN HNAN H 0 0 N N N 70.613 76.523 11.663 -1.471 0.007  0.578  HNAN P3T 33 
P3T HAL1 1HAL H 0 0 N N N 71.181 76.280 13.820 -3.587 0.656  -1.369 HAL1 P3T 34 
P3T HAL2 2HAL H 0 0 N N N 70.956 78.059 13.474 -2.757 -0.915 -1.267 HAL2 P3T 35 
P3T HAK1 1HAK H 0 0 N N N 68.747 78.017 14.537 -3.548 -1.180 1.068  HAK1 P3T 36 
P3T HAK2 2HAK H 0 0 N N N 68.834 76.273 14.795 -4.378 0.391  0.966  HAK2 P3T 37 
P3T HAJ1 1HAJ H 0 0 N N N 70.965 76.585 16.161 -5.769 -0.465 -0.899 HAJ1 P3T 38 
P3T HAJ2 2HAJ H 0 0 N N N 70.837 78.371 15.897 -4.940 -2.036 -0.797 HAJ2 P3T 39 
P3T HAI1 1HAI H 0 0 N N N 68.576 78.289 17.016 -5.731 -2.302 1.538  HAI1 P3T 40 
P3T HAI2 2HAI H 0 0 N N N 68.938 76.559 17.444 -6.560 -0.730 1.436  HAI2 P3T 41 
P3T HAB1 1HAB H 0 0 N N N 71.074 78.096 18.219 -7.119 -3.032 -0.319 HAB1 P3T 42 
P3T HAB2 2HAB H 0 0 N N N 69.741 78.875 18.750 -8.055 -2.557 0.971  HAB2 P3T 43 
# 
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 
P3T OAE PAU  DOUB N N 1  
P3T PAU OAP  SING N N 2  
P3T PAU OAC  SING N N 3  
P3T PAU OAF  SING N N 4  
P3T OAF HOAF SING N N 5  
P3T OAC HOAC SING N N 6  
P3T OAP CAM  SING N N 7  
P3T CAM CAS  SING N N 8  
P3T CAM HAM1 SING N N 9  
P3T CAM HAM2 SING N N 10 
P3T CAS CAH  DOUB Y N 11 
P3T CAS CAT  SING Y N 12 
P3T CAH NAO  SING Y N 13 
P3T CAH HAH  SING N N 14 
P3T NAO CAQ  DOUB Y N 15 
P3T CAQ CAA  SING N N 16 
P3T CAQ CAR  SING Y N 17 
P3T CAA HAA1 SING N N 18 
P3T CAA HAA2 SING N N 19 
P3T CAA HAA3 SING N N 20 
P3T CAR OAD  SING N N 21 
P3T CAR CAT  DOUB Y N 22 
P3T OAD HOAD SING N N 23 
P3T CAT CAG  SING N N 24 
P3T CAG NAN  SING N N 25 
P3T CAG HAG1 SING N N 26 
P3T CAG HAG2 SING N N 27 
P3T NAN CAL  SING N N 28 
P3T NAN HNAN SING N N 29 
P3T CAL CAK  SING N N 30 
P3T CAL HAL1 SING N N 31 
P3T CAL HAL2 SING N N 32 
P3T CAK CAJ  SING N N 33 
P3T CAK HAK1 SING N N 34 
P3T CAK HAK2 SING N N 35 
P3T CAJ CAI  SING N N 36 
P3T CAJ HAJ1 SING N N 37 
P3T CAJ HAJ2 SING N N 38 
P3T CAI NAB  SING N N 39 
P3T CAI HAI1 SING N N 40 
P3T CAI HAI2 SING N N 41 
P3T NAB HAB1 SING N N 42 
P3T NAB HAB2 SING N N 43 
# 
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 
P3T SMILES           ACDLabs              10.04 O=P(O)(O)OCc1cnc(c(O)c1CNCCCCN)C                                                                                                
P3T InChI            InChI                1.02b InChI=1/C12H22N3O5P/c1-9-12(16)11(7-14-5-3-2-4-13)10(6-15-9)8-20-21(17,18)19/h6,14,16H,2-5,7-8,13H2,1H3,(H2,17,18,19)/f/h17-18H 
P3T InChIKey         InChI                1.02b MXDZELCJRJAUEI-JLGFQASFCC                                                                                                       
P3T SMILES_CANONICAL CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CNCCCCN)c1O                                                                                              
P3T SMILES           CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CNCCCCN)c1O                                                                                              
P3T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCN)O                                                                                              
P3T SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCN)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 
P3T "SYSTEMATIC NAME" ACDLabs              10.04 "(4-{[(4-aminobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" 
P3T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(4-aminobutylamino)methyl]-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate"  
# 
