data_P1H
# 
_chem_comp.id                                    P1H 
_chem_comp.name                                  
"{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H38 N8 O15 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-10 
_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                        812.615 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P1H 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2NTJ 
_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 
P1H O9   O9   O 0 1 N N N -4.295  -1.773  34.559 3.645  1.161  -5.309 O9   P1H 1  
P1H P2   P2   P 0 1 N N S -5.388  -2.774  34.812 2.788  0.324  -4.406 P2   P1H 2  
P1H O8   O8   O 0 1 N N N -5.036  -4.106  35.450 1.195  0.565  -4.560 O8   P1H 3  
P1H O7   O7   O 0 1 N N N -6.592  -2.190  35.702 2.946  -1.273 -4.599 O7   P1H 4  
P1H P1   P1   P 0 1 N N R -7.333  -0.787  35.592 2.691  -2.217 -5.887 P1   P1H 5  
P1H O2   O2   O 0 1 N N N -6.312  0.261   35.963 3.535  -1.883 -7.083 O2   P1H 6  
P1H O3   O3   O 0 1 N N N -7.666  -0.565  34.045 2.903  -3.707 -5.291 O3   P1H 7  
P1H C1   C1   C 0 1 N N N -8.856  -1.046  33.444 2.159  -4.131 -4.162 C1   P1H 8  
P1H C2   C2   C 0 1 N N R -8.961  -0.018  32.327 2.551  -5.556 -3.819 C2   P1H 9  
P1H C3   C3   C 0 1 N N S -9.321  1.318   32.976 1.818  -6.111 -2.610 C3   P1H 10 
P1H O5   O5   O 0 1 N N N -8.436  2.317   32.486 0.524  -6.571 -2.937 O5   P1H 11 
P1H C4   C4   C 0 1 N N R -10.739 1.537   32.506 2.752  -7.213 -2.145 C4   P1H 12 
P1H O6   O6   O 0 1 N N N -11.149 2.898   32.639 2.525  -8.421 -2.869 O6   P1H 13 
P1H C5   C5   C 0 1 N N R -10.620 0.946   31.091 4.133  -6.662 -2.503 C5   P1H 14 
P1H N1   N1   N 0 1 Y N N -11.934 0.681   30.569 4.873  -6.141 -1.353 N1   P1H 15 
P1H C10  C10  C 0 1 Y N N -12.423 1.136   29.310 5.778  -6.818 -0.584 C10  P1H 16 
P1H N5   N5   N 0 1 Y N N -11.810 2.021   28.390 6.173  -8.093 -0.719 N5   P1H 17 
P1H C9   C9   C 0 1 Y N N -12.577 2.483   27.233 7.081  -8.408 0.230  C9   P1H 18 
P1H N4   N4   N 0 1 Y N N -13.991 2.158   27.232 7.585  -7.628 1.217  N4   P1H 19 
P1H C8   C8   C 0 1 Y N N -14.624 1.289   28.176 7.140  -6.351 1.294  C8   P1H 20 
P1H N3   N3   N 0 1 N N N -16.050 1.145   28.156 7.625  -5.492 2.295  N3   P1H 21 
P1H C7   C7   C 0 1 Y N N -13.890 0.992   29.443 6.201  -5.905 0.370  C7   P1H 22 
P1H N2   N2   N 0 1 Y N N -14.188 0.048   30.516 5.576  -4.696 0.195  N2   P1H 23 
P1H C6   C6   C 0 1 Y N N -12.969 -0.082  31.303 4.787  -4.871 -0.845 C6   P1H 24 
P1H O4   O4   O 0 1 N N N -9.969  -0.304  31.334 3.944  -5.608 -3.471 O4   P1H 25 
P1H O1   O1   O 0 1 N N N -8.659  -0.970  36.273 1.098  -2.096 -6.139 O1   P1H 26 
P1H O10  O10  O 0 1 N N N -6.046  -3.186  33.397 3.063  0.476  -2.819 O10  P1H 27 
P1H C11  C11  C 0 1 N N N -5.300  -2.981  32.202 2.282  -0.292 -1.921 C11  P1H 28 
P1H C12  C12  C 0 1 N N R -5.287  -4.250  31.384 2.725  0.023  -0.498 C12  P1H 29 
P1H C13  C13  C 0 1 N N S -6.590  -5.026  31.412 1.940  -0.742 0.560  C13  P1H 30 
P1H O12  O12  O 0 1 N N N -6.783  -5.559  30.092 2.742  -0.809 1.739  O12  P1H 31 
P1H C14  C14  C 0 1 N N R -6.298  -6.215  32.288 0.748  0.163  0.786  C14  P1H 32 
P1H O13  O13  O 0 1 N N N -7.176  -7.269  31.963 0.137  -0.058 2.041  O13  P1H 33 
P1H C15  C15  C 0 1 N N R -4.861  -6.498  31.895 1.373  1.543  0.675  C15  P1H 34 
P1H O11  O11  O 0 1 N N N -4.301  -5.176  31.850 2.470  1.422  -0.246 O11  P1H 35 
P1H N6   N6   N 0 1 N N N -4.234  -7.266  32.949 0.452  2.524  0.177  N6   P1H 36 
P1H C21  C21  C 0 1 N N N -3.533  -8.426  32.443 -0.284 3.321  1.049  C21  P1H 37 
P1H C20  C20  C 0 1 N N N -2.871  -9.304  33.487 -1.195 4.226  0.651  C20  P1H 38 
P1H C19  C19  C 0 1 N N S -3.246  -9.068  34.943 -1.495 4.419  -0.818 C19  P1H 39 
P1H C17  C17  C 0 1 N N N -3.636  -7.631  35.301 -0.656 3.536  -1.708 C17  P1H 40 
P1H C18  C18  C 0 1 N N N -3.896  -7.351  36.798 -0.769 3.631  -3.164 C18  P1H 41 
P1H N7   N7   N 0 1 N N N -3.169  -8.168  37.763 -1.139 4.880  -3.606 N7   P1H 42 
P1H O14  O14  O 0 1 N N N -4.418  -6.099  37.212 -0.546 2.667  -3.895 O14  P1H 43 
P1H C16  C16  C 0 1 N N N -4.416  -6.776  34.306 0.229  2.666  -1.192 C16  P1H 44 
P1H C22  C22  C 0 1 N N N -4.162  -10.146 35.494 -2.934 4.043  -1.005 C22  P1H 45 
P1H O15  O15  O 0 1 N N N -5.556  -9.949  35.607 -3.271 2.891  -0.752 O15  P1H 46 
P1H C25  C25  C 0 1 Y N N -3.657  -11.548 35.691 -3.842 5.089  -1.483 C25  P1H 47 
P1H C24  C24  C 0 1 Y N N -2.233  -11.882 35.285 -4.944 4.745  -2.247 C24  P1H 48 
P1H C23  C23  C 0 1 Y N N -1.786  -13.299 35.525 -5.772 5.770  -2.674 C23  P1H 49 
P1H C26  C26  C 0 1 Y N N -4.754  -12.542 35.962 -3.591 6.414  -1.167 C26  P1H 50 
P1H C27  C27  C 0 1 Y N N -4.205  -13.921 36.227 -4.479 7.365  -1.643 C27  P1H 51 
P1H N8   N8   N 0 1 Y N N -2.842  -14.220 35.856 -5.568 7.076  -2.391 N8   P1H 52 
P1H C29  C29  C 0 1 N N N -5.166  -15.074 36.045 -4.248 8.805  -1.326 C29  P1H 53 
P1H C28  C28  C 0 1 N N N -4.597  -16.162 36.957 -3.381 9.497  -2.389 C28  P1H 54 
P1H C30  C30  C 0 1 N N N -4.207  -15.566 38.320 -3.176 10.972 -2.082 C30  P1H 55 
P1H HO8  HO8  H 0 1 N N N -4.962  -4.771  34.776 0.799  0.566  -5.457 HO8  P1H 56 
P1H H11  1H1  H 0 1 N N N -9.721  -1.045  34.123 2.376  -3.461 -3.325 H11  P1H 57 
P1H H12A 2H1  H 0 0 N N N -8.839  -2.099  33.125 1.093  -4.072 -4.401 H12A P1H 58 
P1H H2   H2   H 0 1 N N N -7.995  -0.019  31.801 2.393  -6.186 -4.703 H2   P1H 59 
P1H H3   H3   H 0 1 N N N -9.239  1.345   34.073 1.738  -5.345 -1.830 H3   P1H 60 
P1H HO5  HO5  H 0 1 N N N -8.239  2.934   33.181 0.379  -7.375 -2.415 HO5  P1H 61 
P1H H4   H4   H 0 1 N N N -11.550 1.065   33.080 2.628  -7.449 -1.084 H4   P1H 62 
P1H HO6  HO6  H 0 1 N N N -11.240 3.113   33.560 1.830  -8.914 -2.398 HO6  P1H 63 
P1H H5   H5   H 0 1 N N N -10.097 1.604   30.381 4.786  -7.421 -2.945 H5   P1H 64 
P1H H9   H9   H 0 1 N N N -12.117 3.034   26.426 7.460  -9.424 0.198  H9   P1H 65 
P1H HN31 1HN3 H 0 0 N N N -16.395 1.111   29.094 6.987  -5.106 2.965  HN31 P1H 66 
P1H HN32 2HN3 H 0 0 N N N -16.457 1.924   27.679 8.584  -5.201 2.272  HN32 P1H 67 
P1H H61  1H6  H 0 1 N N N -13.112 0.328   32.313 4.135  -4.121 -1.273 H61  P1H 68 
P1H HO1  HO1  H 0 1 N N N -8.530  -1.009  37.213 0.749  -1.303 -6.599 HO1  P1H 69 
P1H H111 1H11 H 0 0 N N N -4.268  -2.702  32.460 1.229  -0.035 -2.051 H111 P1H 70 
P1H H112 2H11 H 0 0 N N N -5.766  -2.175  31.616 2.428  -1.352 -2.133 H112 P1H 71 
P1H H12  H12  H 0 1 N N N -5.082  -3.885  30.367 3.804  -0.140 -0.410 H12  P1H 72 
P1H H13  H13  H 0 1 N N N -7.447  -4.421  31.743 1.675  -1.764 0.276  H13  P1H 73 
P1H HO12 HO12 H 0 0 N N N -6.826  -4.846  29.465 3.085  -1.713 1.786  HO12 P1H 74 
P1H H14  H14  H 0 1 N N N -6.430  -6.069  33.370 -0.000 0.004  -0.000 H14  P1H 75 
P1H HO13 HO13 H 0 0 N N N -7.374  -7.242  31.034 -0.822 0.044  1.916  HO13 P1H 76 
P1H H15  H15  H 0 1 N N N -4.739  -7.062  30.959 1.772  1.885  1.636  H15  P1H 77 
P1H H21  H21  H 0 1 N N N -3.484  -8.652  31.388 -0.065 3.164  2.099  H21  P1H 78 
P1H H20  H20  H 0 1 N N N -2.160  -10.068 33.208 -1.726 4.823  1.385  H20  P1H 79 
P1H H19  H19  H 0 1 N N N -2.303  -9.181  35.498 -1.360 5.472  -1.086 H19  P1H 80 
P1H HN71 1HN7 H 0 0 N N N -2.725  -8.912  37.263 -1.241 5.033  -4.604 HN71 P1H 81 
P1H HN72 2HN7 H 0 0 N N N -3.123  -8.012  38.750 -1.315 5.653  -2.973 HN72 P1H 82 
P1H H161 1H16 H 0 0 N N N -4.055  -5.739  34.364 0.844  2.019  -1.807 H161 P1H 83 
P1H H24  H24  H 0 1 N N N -1.577  -11.144 34.848 -5.164 3.715  -2.508 H24  P1H 84 
P1H H231 1H23 H 0 0 N N N -1.305  -13.659 34.603 -6.651 5.561  -3.275 H231 P1H 85 
P1H H261 1H26 H 0 0 N N N -5.320  -12.211 36.846 -2.731 6.701  -0.569 H261 P1H 86 
P1H H291 1H29 H 0 0 N N N -6.189  -14.796 36.339 -5.209 9.340  -1.240 H291 P1H 87 
P1H H292 2H29 H 0 0 N N N -5.249  -15.398 34.997 -3.765 8.911  -0.341 H292 P1H 88 
P1H H281 1H28 H 0 0 N N N -5.358  -16.942 37.108 -2.404 9.004  -2.451 H281 P1H 89 
P1H H282 2H28 H 0 0 N N N -3.702  -16.593 36.485 -3.850 9.397  -3.375 H282 P1H 90 
P1H H301 1H30 H 0 0 N N N -4.114  -16.374 39.061 -4.133 11.503 -2.048 H301 P1H 91 
P1H H302 2H30 H 0 0 N N N -3.245  -15.040 38.228 -2.673 11.106 -1.119 H302 P1H 92 
P1H H303 3H30 H 0 0 N N N -4.983  -14.858 38.646 -2.557 11.437 -2.856 H303 P1H 93 
# 
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 
P1H O9  P2   DOUB N N 1  
P1H P2  O10  SING N N 2  
P1H P2  O8   SING N N 3  
P1H P2  O7   SING N N 4  
P1H O8  HO8  SING N N 5  
P1H O7  P1   SING N N 6  
P1H P1  O3   SING N N 7  
P1H P1  O2   DOUB N N 8  
P1H P1  O1   SING N N 9  
P1H O3  C1   SING N N 10 
P1H C1  C2   SING N N 11 
P1H C1  H11  SING N N 12 
P1H C1  H12A SING N N 13 
P1H C2  O4   SING N N 14 
P1H C2  C3   SING N N 15 
P1H C2  H2   SING N N 16 
P1H C3  O5   SING N N 17 
P1H C3  C4   SING N N 18 
P1H C3  H3   SING N N 19 
P1H O5  HO5  SING N N 20 
P1H C4  C5   SING N N 21 
P1H C4  O6   SING N N 22 
P1H C4  H4   SING N N 23 
P1H O6  HO6  SING N N 24 
P1H C5  N1   SING N N 25 
P1H C5  O4   SING N N 26 
P1H C5  H5   SING N N 27 
P1H N1  C10  SING Y N 28 
P1H N1  C6   SING Y N 29 
P1H C10 N5   SING Y N 30 
P1H C10 C7   DOUB Y N 31 
P1H N5  C9   DOUB Y N 32 
P1H C9  N4   SING Y N 33 
P1H C9  H9   SING N N 34 
P1H N4  C8   DOUB Y N 35 
P1H C8  N3   SING N N 36 
P1H C8  C7   SING Y N 37 
P1H N3  HN31 SING N N 38 
P1H N3  HN32 SING N N 39 
P1H C7  N2   SING Y N 40 
P1H N2  C6   DOUB Y N 41 
P1H C6  H61  SING N N 42 
P1H O1  HO1  SING N N 43 
P1H O10 C11  SING N N 44 
P1H C11 C12  SING N N 45 
P1H C11 H111 SING N N 46 
P1H C11 H112 SING N N 47 
P1H C12 C13  SING N N 48 
P1H C12 O11  SING N N 49 
P1H C12 H12  SING N N 50 
P1H C13 O12  SING N N 51 
P1H C13 C14  SING N N 52 
P1H C13 H13  SING N N 53 
P1H O12 HO12 SING N N 54 
P1H C14 C15  SING N N 55 
P1H C14 O13  SING N N 56 
P1H C14 H14  SING N N 57 
P1H O13 HO13 SING N N 58 
P1H C15 O11  SING N N 59 
P1H C15 N6   SING N N 60 
P1H C15 H15  SING N N 61 
P1H N6  C21  SING N N 62 
P1H N6  C16  SING N N 63 
P1H C21 C20  DOUB N N 64 
P1H C21 H21  SING N N 65 
P1H C20 C19  SING N N 66 
P1H C20 H20  SING N N 67 
P1H C19 C17  SING N N 68 
P1H C19 C22  SING N N 69 
P1H C19 H19  SING N N 70 
P1H C17 C16  DOUB N N 71 
P1H C17 C18  SING N N 72 
P1H C18 O14  DOUB N N 73 
P1H C18 N7   SING N N 74 
P1H N7  HN71 SING N N 75 
P1H N7  HN72 SING N N 76 
P1H C16 H161 SING N N 77 
P1H C22 O15  DOUB N N 78 
P1H C22 C25  SING N N 79 
P1H C25 C24  DOUB Y N 80 
P1H C25 C26  SING Y N 81 
P1H C24 C23  SING Y N 82 
P1H C24 H24  SING N N 83 
P1H C23 N8   DOUB Y N 84 
P1H C23 H231 SING N N 85 
P1H C26 C27  DOUB Y N 86 
P1H C26 H261 SING N N 87 
P1H C27 N8   SING Y N 88 
P1H C27 C29  SING N N 89 
P1H C29 C28  SING N N 90 
P1H C29 H291 SING N N 91 
P1H C29 H292 SING N N 92 
P1H C28 C30  SING N N 93 
P1H C28 H281 SING N N 94 
P1H C28 H282 SING N N 95 
P1H C30 H301 SING N N 96 
P1H C30 H302 SING N N 97 
P1H C30 H303 SING N N 98 
# 
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 
P1H InChI            InChI                1.02b 
;InChI=1/C30H38N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,16,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H2,32,44)(H,45,46)(H,47,48)(H2,31,34,35)/t16-,18+,19+,22+,23+,24+,25+,29+,30+/m0/s1/f/h45,47H,31-32H2
;
P1H InChIKey         InChI                1.02b INZZWAGIWIYXKO-WMDUNCNNDM 
P1H SMILES_CANONICAL CACTVS               3.341 CCCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O 
P1H SMILES           CACTVS               3.341 CCCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O 
P1H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O 
P1H SMILES           "OpenEye OEToolkits" 1.5.0 CCCc1cc(ccn1)C(=O)C2C=CN(C=C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           P1H 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        
"[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-(2-propylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
