data_P1D
# 
_chem_comp.id                                    P1D 
_chem_comp.name                                  "((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N3 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        373.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P1D 
_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        2AI2 
_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 
P1D O3     O3     O 0 1 N N N 68.130 -40.506 96.449  4.319  0.185  0.389  O3     P1D 1  
P1D P      P      P 0 1 N N N 66.583 -40.898 96.634  3.741  -1.317 0.441  P      P1D 2  
P1D O4     O4     O 0 1 N N N 65.769 -39.618 97.137  4.883  -2.313 0.987  O4     P1D 3  
P1D O2     O2     O 0 1 N N N 65.966 -41.382 95.372  2.571  -1.365 1.346  O2     P1D 4  
P1D C1P    C1P    C 0 1 N N N 66.457 -42.156 97.927  3.236  -1.833 -1.233 C1P    P1D 5  
P1D C1     C1     C 0 1 N N S 65.218 -43.061 97.773  2.067  -0.965 -1.703 C1     P1D 6  
P1D "O3'"  "O3'"  O 0 1 N N N 65.041 -43.786 99.008  2.431  0.424  -1.660 "O3'"  P1D 7  
P1D "O2'"  "O2'"  O 0 1 N N N 65.318 -44.106 96.783  0.948  -1.113 -0.804 "O2'"  P1D 8  
P1D "C2'"  "C2'"  C 0 1 N N S 65.798 -45.317 97.404  0.165  0.082  -1.032 "C2'"  P1D 9  
P1D "C3'"  "C3'"  C 0 1 N N R 65.548 -45.129 98.894  1.242  1.174  -1.314 "C3'"  P1D 10 
P1D "C4'"  "C4'"  C 0 1 N N R 66.899 -45.269 99.587  1.438  1.807  0.084  "C4'"  P1D 11 
P1D "C5'"  "C5'"  C 0 1 N N N 67.007 -46.598 100.351 1.931  3.250  -0.044 "C5'"  P1D 12 
P1D "O5'"  "O5'"  O 0 1 N N N 68.339 -46.808 100.827 2.171  3.789  1.257  "O5'"  P1D 13 
P1D "O4'"  "O4'"  O 0 1 N N N 67.854 -45.049 98.522  0.120  1.773  0.670  "O4'"  P1D 14 
P1D "C1'"  "C1'"  C 0 1 N N S 67.310 -45.546 97.278  -0.469 0.515  0.303  "C1'"  P1D 15 
P1D C9     C9     C 0 1 Y N N 67.848 -46.939 96.900  -1.958 0.676  0.137  C9     P1D 16 
P1D C8     C8     C 0 1 Y N N 69.111 -47.316 97.103  -2.607 1.826  -0.140 C8     P1D 17 
P1D N7     N7     N 0 1 Y N N 69.255 -48.597 96.767  -3.944 1.584  -0.217 N7     P1D 18 
P1D C5     C5     C 0 1 Y N N 68.084 -49.071 96.347  -4.167 0.247  0.016  C5     P1D 19 
P1D C4     C4     C 0 1 Y N N 67.145 -48.037 96.404  -2.921 -0.350 0.237  C4     P1D 20 
P1D N3     N3     N 0 1 Y N N 65.842 -48.212 96.066  -2.858 -1.678 0.500  N3     P1D 21 
P1D C2     C2     C 0 1 Y N N 65.356 -49.383 95.660  -3.936 -2.405 0.538  C2     P1D 22 
P1D N1     N1     N 0 1 Y N N 66.257 -50.467 95.574  -5.170 -1.880 0.326  N1     P1D 23 
P1D C6     C6     C 0 1 Y N N 67.618 -50.322 95.920  -5.320 -0.563 0.063  C6     P1D 24 
P1D O6     O6     O 0 1 N N N 68.350 -51.314 95.901  -6.426 -0.086 -0.128 O6     P1D 25 
P1D HO3    HO3    H 0 1 N N N 68.613 -41.266 96.150  5.078  0.172  -0.210 HO3    P1D 26 
P1D HO4    HO4    H 0 1 N N N 64.854 -39.849 97.246  5.121  -2.006 1.873  HO4    P1D 27 
P1D H1P1   1H1P   H 0 0 N N N 67.389 -42.765 97.980  2.929  -2.878 -1.214 H1P1   P1D 28 
P1D H1P2   2H1P   H 0 0 N N N 66.484 -41.689 98.939  4.075  -1.713 -1.919 H1P2   P1D 29 
P1D H1     H1     H 0 1 N N N 64.399 -42.363 97.478  1.775  -1.246 -2.715 H1     P1D 30 
P1D "H2'"  "H2'"  H 0 1 N N N 65.282 -46.174 96.912  -0.562 -0.028 -1.836 "H2'"  P1D 31 
P1D "H3'"  "H3'"  H 0 1 N N N 64.837 -45.859 99.347  0.957  1.896  -2.080 "H3'"  P1D 32 
P1D "H4'"  "H4'"  H 0 1 N N N 67.083 -44.535 100.406 2.136  1.216  0.677  "H4'"  P1D 33 
P1D "H5'1" "1H5'" H 0 0 N N N 66.260 -46.659 101.176 1.175  3.849  -0.552 "H5'1" P1D 34 
P1D "H5'2" "2H5'" H 0 0 N N N 66.649 -47.456 99.735  2.856  3.268  -0.621 "H5'2" P1D 35 
P1D "H5'"  "H5'"  H 0 1 N N N 68.405 -47.629 101.299 2.480  4.696  1.132  "H5'"  P1D 36 
P1D "H1'"  "H1'"  H 0 1 N N N 67.650 -45.006 96.363  -0.261 -0.230 1.071  "H1'"  P1D 37 
P1D H8     H8     H 0 1 N N N 69.914 -46.666 97.490  -2.138 2.789  -0.279 H8     P1D 38 
P1D HN7    HN7    H 0 1 N N N 70.123 -49.129 96.822  -4.628 2.247  -0.405 HN7    P1D 39 
P1D H2     H2     H 0 1 N N N 64.283 -49.450 95.412  -3.847 -3.462 0.746  H2     P1D 40 
P1D HN1    HN1    H 0 1 N N N 65.917 -51.374 95.255  -5.951 -2.454 0.363  HN1    P1D 41 
# 
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 
P1D O3    P      SING N N 1  
P1D O3    HO3    SING N N 2  
P1D P     O4     SING N N 3  
P1D P     O2     DOUB N N 4  
P1D P     C1P    SING N N 5  
P1D O4    HO4    SING N N 6  
P1D C1P   C1     SING N N 7  
P1D C1P   H1P1   SING N N 8  
P1D C1P   H1P2   SING N N 9  
P1D C1    "O3'"  SING N N 10 
P1D C1    "O2'"  SING N N 11 
P1D C1    H1     SING N N 12 
P1D "O3'" "C3'"  SING N N 13 
P1D "O2'" "C2'"  SING N N 14 
P1D "C2'" "C3'"  SING N N 15 
P1D "C2'" "C1'"  SING N N 16 
P1D "C2'" "H2'"  SING N N 17 
P1D "C3'" "C4'"  SING N N 18 
P1D "C3'" "H3'"  SING N N 19 
P1D "C4'" "C5'"  SING N N 20 
P1D "C4'" "O4'"  SING N N 21 
P1D "C4'" "H4'"  SING N N 22 
P1D "C5'" "O5'"  SING N N 23 
P1D "C5'" "H5'1" SING N N 24 
P1D "C5'" "H5'2" SING N N 25 
P1D "O5'" "H5'"  SING N N 26 
P1D "O4'" "C1'"  SING N N 27 
P1D "C1'" C9     SING N N 28 
P1D "C1'" "H1'"  SING N N 29 
P1D C9    C8     DOUB Y N 30 
P1D C9    C4     SING Y N 31 
P1D C8    N7     SING Y N 32 
P1D C8    H8     SING N N 33 
P1D N7    C5     SING Y N 34 
P1D N7    HN7    SING N N 35 
P1D C5    C4     DOUB Y N 36 
P1D C5    C6     SING Y N 37 
P1D C4    N3     SING Y N 38 
P1D N3    C2     DOUB Y N 39 
P1D C2    N1     SING Y N 40 
P1D C2    H2     SING N N 41 
P1D N1    C6     SING Y N 42 
P1D N1    HN1    SING N N 43 
P1D C6    O6     DOUB N N 44 
# 
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 
P1D SMILES           ACDLabs              10.04 O=C1NC=Nc2c1ncc2C3OC(C4OC(OC34)CP(=O)(O)O)CO                                                                                                                                                
P1D InChI            InChI                1.02b InChI=1/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1/f/h16,19-20H 
P1D InChIKey         InChI                1.02b ZOEDLCUBOBTIHG-HVQQVPKUDJ                                                                                                                                                                   
P1D SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@@H]2O[C@H](C[P](O)(O)=O)O[C@H]12)c3c[nH]c4C(=O)NC=Nc34                                                                                                                    
P1D SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH]2O[CH](C[P](O)(O)=O)O[CH]12)c3c[nH]c4C(=O)NC=Nc34                                                                                                                          
P1D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O                                                                                                                
P1D SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)C3C4C(C(O3)CO)OC(O4)CP(=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 
P1D "SYSTEMATIC NAME" ACDLabs              10.04 (1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-O-[(1S)-2-phosphonoethylidene]-D-ribitol                                             
P1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3aS,4S,6R,6aR)-6-(hydroxymethyl)-4-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-2-yl]methylphosphonic acid" 
# 
