data_9DI
# 
_chem_comp.id                                    9DI 
_chem_comp.name                                  9-DEAZAINOSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        267.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9DI 
_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        1A9P 
_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 
9DI C9     C9     C 0 1 Y N N 22.061 90.987 74.184 0.343  0.064  -0.428 C9     9DI 1  
9DI C4     C4     C 0 1 Y N N 23.239 90.350 73.821 -0.173 0.294  -1.721 C4     9DI 2  
9DI N3     N3     N 0 1 N N N 23.495 89.029 73.589 -1.266 0.938  -2.196 N3     9DI 3  
9DI C2     C2     C 0 1 N N N 24.787 88.807 73.252 -1.502 1.003  -3.474 C2     9DI 4  
9DI N1     N1     N 0 1 N N N 25.742 89.786 73.154 -0.673 0.441  -4.391 N1     9DI 5  
9DI C6     C6     C 0 1 N N N 25.511 91.131 73.393 0.441  -0.213 -3.999 C6     9DI 6  
9DI O6     O6     O 0 1 N N N 26.436 91.935 73.301 1.188  -0.720 -4.819 O6     9DI 7  
9DI C5     C5     C 0 1 Y N N 24.144 91.405 73.745 0.719  -0.298 -2.620 C5     9DI 8  
9DI N7     N7     N 0 1 Y N N 23.538 92.608 74.041 1.728  -0.868 -1.879 N7     9DI 9  
9DI C8     C8     C 0 1 Y N N 22.225 92.343 74.313 1.486  -0.640 -0.559 C8     9DI 10 
9DI "C5'"  "C5'"  C 0 1 N N N 21.287 90.192 77.710 1.282  0.007  4.138  "C5'"  9DI 11 
9DI "O5'"  "O5'"  O 0 1 N N N 21.342 91.608 77.999 2.080  1.168  4.381  "O5'"  9DI 12 
9DI "C4'"  "C4'"  C 0 1 N N R 20.120 89.918 76.786 0.181  0.348  3.132  "C4'"  9DI 13 
9DI "O4'"  "O4'"  O 0 1 N N N 20.277 90.881 75.713 0.751  0.712  1.857  "O4'"  9DI 14 
9DI "C1'"  "C1'"  C 0 1 N N S 20.704 90.315 74.488 -0.274 0.520  0.868  "C1'"  9DI 15 
9DI "C2'"  "C2'"  C 0 1 N N R 20.734 88.789 74.746 -1.230 -0.562 1.405  "C2'"  9DI 16 
9DI "O2'"  "O2'"  O 0 1 N N N 20.102 88.041 73.688 -2.559 -0.046 1.514  "O2'"  9DI 17 
9DI "C3'"  "C3'"  C 0 1 N N S 20.129 88.528 76.156 -0.667 -0.907 2.807  "C3'"  9DI 18 
9DI "O3'"  "O3'"  O 0 1 N N N 18.798 87.956 76.170 -1.724 -1.074 3.754  "O3'"  9DI 19 
9DI H2     H2     H 0 1 N N N 25.079 87.764 73.044 -2.386 1.521  -3.816 H2     9DI 20 
9DI HN1    HN1    H 0 1 N N N 26.682 89.495 72.886 -0.882 0.511  -5.336 HN1    9DI 21 
9DI HN7    HN7    H 0 1 N N N 23.980 93.526 74.056 2.487  -1.354 -2.238 HN7    9DI 22 
9DI H8     H8     H 0 1 N N N 21.449 93.079 74.583 2.111  -0.971 0.256  H8     9DI 23 
9DI "H5'1" "1H5'" H 0 0 N N N 22.250 89.805 77.301 1.910  -0.786 3.734  "H5'1" 9DI 24 
9DI "H5'2" "2H5'" H 0 0 N N N 21.248 89.572 78.636 0.831  -0.325 5.072  "H5'2" 9DI 25 
9DI "HO5'" "'HO5" H 0 0 N N N 22.074 91.780 78.579 2.761  0.911  5.018  "HO5'" 9DI 26 
9DI "H4'"  "H4'"  H 0 1 N N N 19.171 89.988 77.367 -0.450 1.150  3.514  "H4'"  9DI 27 
9DI "H1'"  "H1'"  H 0 1 N N N 20.063 90.477 73.590 -0.818 1.451  0.712  "H1'"  9DI 28 
9DI "H2'"  "H2'"  H 0 1 N N N 21.785 88.417 74.739 -1.214 -1.439 0.759  "H2'"  9DI 29 
9DI "HO2'" "'HO2" H 0 0 N N N 20.120 87.104 73.846 -3.110 -0.764 1.853  "HO2'" 9DI 30 
9DI "H3'"  "H3'"  H 0 1 N N N 20.730 87.761 76.698 -0.040 -1.797 2.766  "H3'"  9DI 31 
9DI "HO3'" "'HO3" H 0 0 N N N 18.803 87.090 75.777 -1.310 -1.287 4.601  "HO3'" 9DI 32 
# 
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 
9DI C9    C4     SING Y N 1  
9DI C9    C8     DOUB Y N 2  
9DI C9    "C1'"  SING N N 3  
9DI C4    N3     SING N N 4  
9DI C4    C5     DOUB Y N 5  
9DI N3    C2     DOUB N N 6  
9DI C2    N1     SING N N 7  
9DI C2    H2     SING N N 8  
9DI N1    C6     SING N N 9  
9DI N1    HN1    SING N N 10 
9DI C6    O6     DOUB N N 11 
9DI C6    C5     SING N N 12 
9DI C5    N7     SING Y N 13 
9DI N7    C8     SING Y N 14 
9DI N7    HN7    SING N N 15 
9DI C8    H8     SING N N 16 
9DI "C5'" "O5'"  SING N N 17 
9DI "C5'" "C4'"  SING N N 18 
9DI "C5'" "H5'1" SING N N 19 
9DI "C5'" "H5'2" SING N N 20 
9DI "O5'" "HO5'" SING N N 21 
9DI "C4'" "O4'"  SING N N 22 
9DI "C4'" "C3'"  SING N N 23 
9DI "C4'" "H4'"  SING N N 24 
9DI "O4'" "C1'"  SING N N 25 
9DI "C1'" "C2'"  SING N N 26 
9DI "C1'" "H1'"  SING N N 27 
9DI "C2'" "O2'"  SING N N 28 
9DI "C2'" "C3'"  SING N N 29 
9DI "C2'" "H2'"  SING N N 30 
9DI "O2'" "HO2'" SING N N 31 
9DI "C3'" "O3'"  SING N N 32 
9DI "C3'" "H3'"  SING N N 33 
9DI "O3'" "HO3'" SING N N 34 
# 
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 
9DI SMILES           ACDLabs              10.04 O=C1NC=Nc2c1ncc2C3OC(CO)C(O)C3O                                                                                                             
9DI InChI            InChI                1.02b InChI=1/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1/f/h14H 
9DI InChIKey         InChI                1.02b WKDMPDYUJKSXBW-DMQUAUICDZ                                                                                                                   
9DI SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23                                                                                       
9DI SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23                                                                                            
9DI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O                                                                                
9DI SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(O3)CO)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 
9DI "SYSTEMATIC NAME" ACDLabs              10.04 (1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol                      
9DI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one 
# 
