data_CC5 # _chem_comp.id CC5 _chem_comp.name BETA-D-ERYTHROFURANOSYL-ADENOSINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-09 _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 237.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CC5 _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CC5 N1 N1 N 0 1 Y N N -5.367 55.429 -28.327 3.595 1.262 0.195 N1 CC5 1 CC5 C2 C2 C 0 1 Y N N -5.981 55.346 -27.149 2.548 1.964 0.587 C2 CC5 2 CC5 N3 N3 N 0 1 Y N N -5.417 54.745 -26.107 1.334 1.456 0.632 N3 CC5 3 CC5 C4 C4 C 0 1 Y N N -4.198 54.198 -26.215 1.113 0.195 0.277 C4 CC5 4 CC5 N9 N9 N 0 1 Y N N -3.405 53.570 -25.338 0.007 -0.614 0.211 N9 CC5 5 CC5 C8 C8 C 0 1 Y N N -2.261 53.252 -25.955 0.419 -1.834 -0.236 C8 CC5 6 CC5 N7 N7 N 0 1 Y N N -2.336 53.694 -27.223 1.703 -1.820 -0.446 N7 CC5 7 CC5 C5 C5 C 0 1 Y N N -3.514 54.281 -27.413 2.195 -0.593 -0.154 C5 CC5 8 CC5 C6 C6 C 0 1 Y N N -4.140 54.918 -28.506 3.472 -0.008 -0.179 C6 CC5 9 CC5 N6 N6 N 0 1 N N N -3.548 55.021 -29.697 4.576 -0.736 -0.588 N6 CC5 10 CC5 "C1'" "C1'" C 0 1 N N R -3.779 53.281 -23.933 -1.365 -0.235 0.557 "C1'" CC5 11 CC5 "C2'" "C2'" C 0 1 N N R -3.702 51.771 -23.783 -2.069 0.407 -0.658 "C2'" CC5 12 CC5 "C3'" "C3'" C 0 1 N N R -2.990 51.571 -22.447 -3.523 -0.112 -0.566 "C3'" CC5 13 CC5 "C4'" "C4'" C 0 1 N N N -3.015 52.951 -21.824 -3.525 -1.003 0.697 "C4'" CC5 14 CC5 "O4'" "O4'" O 0 1 N N N -2.804 53.755 -22.984 -2.149 -1.410 0.863 "O4'" CC5 15 CC5 "O2'" "O2'" O 0 1 N N N -5.017 51.230 -23.771 -2.040 1.833 -0.567 "O2'" CC5 16 CC5 "O3'" "O3'" O 0 1 N N N -3.792 50.767 -21.640 -4.436 0.977 -0.411 "O3'" CC5 17 CC5 H2 H2 H 0 1 N N N -6.964 55.779 -27.037 2.692 2.992 0.882 H2 CC5 18 CC5 H8 H8 H 0 1 N N N -1.424 52.732 -25.512 -0.226 -2.686 -0.393 H8 CC5 19 CC5 H6N1 1H6N H 0 0 N N N -3.006 55.861 -29.728 5.452 -0.320 -0.605 H6N1 CC5 20 CC5 H6N2 2H6N H 0 0 N N N -4.244 55.047 -30.415 4.474 -1.663 -0.854 H6N2 CC5 21 CC5 "H1'" "H1'" H 0 1 N N N -4.756 53.750 -23.743 -1.366 0.452 1.403 "H1'" CC5 22 CC5 "H2'" "H2'" H 0 1 N N N -3.170 51.267 -24.603 -1.604 0.075 -1.587 "H2'" CC5 23 CC5 "H3'" "H3'" H 0 1 N N N -1.988 51.131 -22.557 -3.778 -0.700 -1.448 "H3'" CC5 24 CC5 "H4'1" "1H4'" H 0 0 N N N -2.280 53.104 -21.020 -4.162 -1.874 0.546 "H4'1" CC5 25 CC5 "H4'2" "2H4'" H 0 0 N N N -3.968 53.173 -21.322 -3.859 -0.432 1.563 "H4'2" CC5 26 CC5 HA HA H 0 1 N N N -5.302 51.109 -22.873 -2.545 2.172 -1.318 HA CC5 27 CC5 HB HB H 0 1 N N N -3.975 49.950 -22.088 -5.315 0.591 -0.297 HB CC5 28 # 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 CC5 N1 C2 DOUB Y N 1 CC5 N1 C6 SING Y N 2 CC5 C2 N3 SING Y N 3 CC5 C2 H2 SING N N 4 CC5 N3 C4 DOUB Y N 5 CC5 C4 N9 SING Y N 6 CC5 C4 C5 SING Y N 7 CC5 N9 C8 SING Y N 8 CC5 N9 "C1'" SING N N 9 CC5 C8 N7 DOUB Y N 10 CC5 C8 H8 SING N N 11 CC5 N7 C5 SING Y N 12 CC5 C5 C6 DOUB Y N 13 CC5 C6 N6 SING N N 14 CC5 N6 H6N1 SING N N 15 CC5 N6 H6N2 SING N N 16 CC5 "C1'" "C2'" SING N N 17 CC5 "C1'" "O4'" SING N N 18 CC5 "C1'" "H1'" SING N N 19 CC5 "C2'" "C3'" SING N N 20 CC5 "C2'" "O2'" SING N N 21 CC5 "C2'" "H2'" SING N N 22 CC5 "C3'" "C4'" SING N N 23 CC5 "C3'" "O3'" SING N N 24 CC5 "C3'" "H3'" SING N N 25 CC5 "C4'" "O4'" SING N N 26 CC5 "C4'" "H4'1" SING N N 27 CC5 "C4'" "H4'2" SING N N 28 CC5 "O2'" HA SING N N 29 CC5 "O3'" HB SING N N 30 # 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 CC5 SMILES ACDLabs 10.04 "n2c1c(ncnc1n(c2)C3OCC(O)C3O)N" CC5 SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3OC[C@@H](O)[C@H]3O" CC5 SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3OC[CH](O)[CH]3O" CC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](CO3)O)O)N" CC5 SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(CO3)O)O)N" CC5 InChI InChI 1.03 "InChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1" CC5 InChIKey InChI 1.03 DTGVOXMKTYPSSO-NVMQTXNBSA-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 CC5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,4R)-2-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol" CC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R)-2-(6-aminopurin-9-yl)oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CC5 "Create component" 2006-01-09 EBI CC5 "Modify descriptor" 2011-06-04 RCSB #