data_5CG # _chem_comp.id 5CG _chem_comp.name "5'-CHLORO-5'-DEOXY-GUANOSINE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H12 Cl N5 O4" _chem_comp.mon_nstd_parent_comp_id DG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-25 _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 301.686 _chem_comp.one_letter_code G _chem_comp.three_letter_code 5CG _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 1M5P _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 5CG "CL5'" CL5* CL 0 0 N N N 78.683 21.164 34.641 4.765 -1.617 -1.012 "CL5'" 5CG 1 5CG "C5'" C5* C 0 1 N N N 78.978 19.843 35.100 4.265 -0.492 0.305 "C5'" 5CG 2 5CG "C4'" C4* C 0 1 N N S 77.764 19.112 35.625 3.037 0.303 -0.143 "C4'" 5CG 3 5CG "O4'" O4* O 0 1 N N N 78.205 18.094 36.563 1.899 -0.573 -0.295 "O4'" 5CG 4 5CG "C3'" C3* C 0 1 N N S 76.840 20.041 36.409 2.616 1.309 0.951 "C3'" 5CG 5 5CG "O3'" O3* O 0 1 N N N 75.461 19.886 36.062 3.122 2.612 0.654 "O3'" 5CG 6 5CG "C2'" C2* C 0 1 N N R 77.191 19.842 37.885 1.070 1.302 0.896 "C2'" 5CG 7 5CG "O2'" O2* O 0 1 N N N 76.014 19.793 38.665 0.575 2.601 0.565 "O2'" 5CG 8 5CG "C1'" C1* C 0 1 N N R 77.809 18.439 37.873 0.742 0.289 -0.224 "C1'" 5CG 9 5CG N9 N9 N 0 1 Y N N 78.856 18.055 38.817 -0.451 -0.487 0.124 N9 5CG 10 5CG C8 C8 C 0 1 Y N N 79.073 16.779 39.280 -0.472 -1.698 0.753 C8 5CG 11 5CG N7 N7 N 0 1 Y N N 80.051 16.700 40.138 -1.701 -2.096 0.902 N7 5CG 12 5CG C5 C5 C 0 1 Y N N 80.514 18.001 40.251 -2.540 -1.168 0.381 C5 5CG 13 5CG C6 C6 C 0 1 N N N 81.565 18.531 41.043 -3.946 -1.067 0.263 C6 5CG 14 5CG O6 O6 O 0 1 N N N 82.312 17.935 41.827 -4.674 -1.948 0.687 O6 5CG 15 5CG N1 N1 N 0 1 N N N 81.704 19.903 40.857 -4.463 0.034 -0.327 N1 5CG 16 5CG C2 C2 C 0 1 N N N 80.931 20.665 40.017 -3.639 1.011 -0.802 C2 5CG 17 5CG N2 N2 N 0 1 N N N 81.219 21.970 39.981 -4.192 2.115 -1.402 N2 5CG 18 5CG N3 N3 N 0 1 N N N 79.947 20.183 39.270 -2.332 0.928 -0.699 N3 5CG 19 5CG C4 C4 C 0 1 Y N N 79.793 18.853 39.436 -1.749 -0.129 -0.122 C4 5CG 20 5CG "H5'" 1H5* H 0 1 N N N 79.693 19.935 35.931 5.082 0.196 0.526 "H5'" 5CG 21 5CG "H5''" 2H5* H 0 0 N N N 79.388 19.268 34.257 4.021 -1.065 1.199 "H5''" 5CG 22 5CG "H4'" H4* H 0 1 N N N 77.229 18.695 34.759 3.242 0.824 -1.078 "H4'" 5CG 23 5CG "H3'" H3* H 0 1 N N N 77.002 21.097 36.149 2.966 0.979 1.929 "H3'" 5CG 24 5CG "HO3'" *HO3 H 0 0 N Y N 74.937 19.852 36.854 4.087 2.542 0.643 "HO3'" 5CG 25 5CG "H2'" H2* H 0 1 N N N 77.831 20.638 38.293 0.656 0.966 1.846 "H2'" 5CG 26 5CG "HO2'" *HO2 H 0 0 N N N 76.245 19.782 39.587 0.863 3.197 1.269 "HO2'" 5CG 27 5CG "H1'" H1* H 0 1 N N N 76.961 17.857 38.264 0.595 0.805 -1.172 "H1'" 5CG 28 5CG H8 H8 H 0 1 N N N 78.491 15.926 38.964 0.402 -2.244 1.077 H8 5CG 29 5CG HN1 HN1 H 0 1 N N N 82.422 20.369 41.375 -5.424 0.126 -0.419 HN1 5CG 30 5CG HN21 1HN2 H 0 0 N N N 81.940 22.418 40.510 -3.619 2.820 -1.741 HN21 5CG 31 5CG HN22 2HN2 H 0 0 N N N 80.600 22.427 39.342 -5.155 2.188 -1.489 HN22 5CG 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 5CG "CL5'" "C5'" SING N N 1 5CG "C5'" "C4'" SING N N 2 5CG "C5'" "H5'" SING N N 3 5CG "C5'" "H5''" SING N N 4 5CG "C4'" "O4'" SING N N 5 5CG "C4'" "C3'" SING N N 6 5CG "C4'" "H4'" SING N N 7 5CG "O4'" "C1'" SING N N 8 5CG "C3'" "O3'" SING N N 9 5CG "C3'" "C2'" SING N N 10 5CG "C3'" "H3'" SING N N 11 5CG "O3'" "HO3'" SING N N 12 5CG "C2'" "O2'" SING N N 13 5CG "C2'" "C1'" SING N N 14 5CG "C2'" "H2'" SING N N 15 5CG "O2'" "HO2'" SING N N 16 5CG "C1'" N9 SING N N 17 5CG "C1'" "H1'" SING N N 18 5CG N9 C8 SING Y N 19 5CG N9 C4 SING Y N 20 5CG C8 N7 DOUB Y N 21 5CG C8 H8 SING N N 22 5CG N7 C5 SING Y N 23 5CG C5 C6 SING N N 24 5CG C5 C4 DOUB Y N 25 5CG C6 O6 DOUB N N 26 5CG C6 N1 SING N N 27 5CG N1 C2 SING N N 28 5CG N1 HN1 SING N N 29 5CG C2 N2 SING N N 30 5CG C2 N3 DOUB N N 31 5CG N2 HN21 SING N N 32 5CG N2 HN22 SING N N 33 5CG N3 C4 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 5CG SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CCl" 5CG SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O" 5CG SMILES CACTVS 3.341 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CCl)[CH](O)[CH]3O" 5CG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O)N=C(NC2=O)N" 5CG SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3C(C(C(O3)CCl)O)O)N=C(NC2=O)N" 5CG InChI InChI 1.03 "InChI=1S/C10H12ClN5O4/c11-1-3-5(17)6(18)9(20-3)16-2-13-4-7(16)14-10(12)15-8(4)19/h2-3,5-6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,5-,6-,9-/m1/s1" 5CG InChIKey InChI 1.03 YBIZLKQGKRXLAZ-UUOKFMHZSA-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 5CG "SYSTEMATIC NAME" ACDLabs 10.04 "5'-chloro-5'-deoxyguanosine" 5CG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-9-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxy-oxolan-2-yl]-1H-purin-6-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 5CG "Create component" 2002-07-25 RCSB 5CG "Modify linking type" 2011-06-04 RCSB 5CG "Modify descriptor" 2011-06-04 RCSB #