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 2011-06-04 _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 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" 9DI InChI InChI 1.03 "InChI=1S/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" 9DI InChIKey InChI 1.03 WKDMPDYUJKSXBW-KBHCAIDQSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9DI "Create component" 1999-07-08 RCSB 9DI "Modify descriptor" 2011-06-04 RCSB #