data_I5A # _chem_comp.id I5A _chem_comp.name "5'-deoxy-5'-iodocytidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 I N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-02 _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 353.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I5A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3K2X _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 I5A I I I 0 1 N N N 24.692 -35.445 1.423 3.188 -0.931 -0.130 I I5A 1 I5A N1 N1 N 0 1 N N N 20.421 -34.124 2.874 -2.435 0.041 -0.450 N1 I5A 2 I5A C2 C2 C 0 1 N N N 19.407 -33.414 3.400 -2.688 -0.457 0.775 C2 I5A 3 I5A O2 O2 O 0 1 N N N 18.813 -33.858 4.418 -1.906 -0.236 1.684 O2 I5A 4 I5A N3 N3 N 0 1 N N N 19.012 -32.235 2.841 -3.777 -1.186 1.009 N3 I5A 5 I5A C4 C4 C 0 1 N N N 19.638 -31.749 1.757 -4.643 -1.441 0.038 C4 I5A 6 I5A N4 N4 N 0 1 N N N 19.218 -30.593 1.245 -5.765 -2.196 0.292 N4 I5A 7 I5A C5 C5 C 0 1 N N N 20.697 -32.463 1.174 -4.408 -0.935 -1.257 C5 I5A 8 I5A C6 C6 C 0 1 N N N 21.074 -33.673 1.776 -3.299 -0.190 -1.478 C6 I5A 9 I5A "C1'" "C1'" C 0 1 N N R 20.755 -35.400 3.537 -1.229 0.841 -0.678 "C1'" I5A 10 I5A "C2'" "C2'" C 0 1 N N R 20.776 -36.489 2.493 -1.257 2.116 0.193 "C2'" I5A 11 I5A "O2'" O2* O 0 1 N N N 19.607 -37.315 2.621 -1.705 3.236 -0.573 O2* I5A 12 I5A "C3'" "C3'" C 0 1 N N S 22.080 -37.225 2.718 0.214 2.309 0.624 "C3'" I5A 13 I5A "O3'" "O3'" O 0 1 N N N 21.720 -38.539 3.162 0.719 3.554 0.137 "O3'" I5A 14 I5A "C4'" "C4'" C 0 1 N N S 22.868 -36.507 3.816 0.957 1.127 -0.037 "C4'" I5A 15 I5A "O4'" "O4'" O 0 1 N N N 22.018 -35.420 4.214 -0.058 0.119 -0.237 "O4'" I5A 16 I5A "C5'" "C5'" C 0 1 N N N 24.148 -35.729 3.476 2.054 0.602 0.890 "C5'" I5A 17 I5A HN4 HN4 H 0 1 N N N 18.453 -30.108 1.668 -5.925 -2.543 1.184 HN4 I5A 18 I5A HN4A HN4A H 0 0 N N N 19.668 -30.211 0.438 -6.397 -2.381 -0.420 HN4A I5A 19 I5A H5 H5 H 0 1 N N N 21.203 -32.094 0.294 -5.104 -1.134 -2.058 H5 I5A 20 I5A H6 H6 H 0 1 N N N 21.889 -34.248 1.362 -3.098 0.210 -2.461 H6 I5A 21 I5A "H1'" "H1'" H 0 1 N N N 19.984 -35.548 4.308 -1.140 1.101 -1.732 "H1'" I5A 22 I5A "H2'" "H2'" H 0 1 N N N 20.738 -36.112 1.460 -1.896 1.970 1.064 "H2'" I5A 23 I5A "HO2'" HO2* H 0 0 N N N 19.627 -37.998 1.961 -1.742 4.064 -0.076 HO2* I5A 24 I5A "H3'" "H3'" H 0 1 N N N 22.698 -37.265 1.809 0.304 2.260 1.709 "H3'" I5A 25 I5A "HO3'" "HO3'" H 0 0 N N N 22.507 -39.047 3.319 1.640 3.727 0.378 "HO3'" I5A 26 I5A "H4'" "H4'" H 0 1 N N N 23.149 -37.324 4.497 1.382 1.433 -0.993 "H4'" I5A 27 I5A "H5'" "H5'" H 0 1 N N N 24.978 -36.281 3.941 1.601 0.181 1.788 "H5'" I5A 28 I5A "H5'A" "H5'A" H 0 0 N N N 24.021 -34.723 3.903 2.718 1.421 1.168 "H5'A" I5A 29 # 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 I5A I "C5'" SING N N 1 I5A C6 N1 SING N N 2 I5A N1 C2 SING N N 3 I5A N1 "C1'" SING N N 4 I5A N3 C2 SING N N 5 I5A C2 O2 DOUB N N 6 I5A C4 N3 DOUB N N 7 I5A C5 C4 SING N N 8 I5A N4 C4 SING N N 9 I5A N4 HN4 SING N N 10 I5A N4 HN4A SING N N 11 I5A C5 C6 DOUB N N 12 I5A C5 H5 SING N N 13 I5A C6 H6 SING N N 14 I5A "C2'" "C1'" SING N N 15 I5A "C1'" "O4'" SING N N 16 I5A "C1'" "H1'" SING N N 17 I5A "C2'" "O2'" SING N N 18 I5A "C2'" "C3'" SING N N 19 I5A "C2'" "H2'" SING N N 20 I5A "O2'" "HO2'" SING N N 21 I5A "C3'" "O3'" SING N N 22 I5A "C3'" "C4'" SING N N 23 I5A "C3'" "H3'" SING N N 24 I5A "O3'" "HO3'" SING N N 25 I5A "C5'" "C4'" SING N N 26 I5A "C4'" "O4'" SING N N 27 I5A "C4'" "H4'" SING N N 28 I5A "C5'" "H5'" SING N N 29 I5A "C5'" "H5'A" 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 I5A SMILES ACDLabs 11.02 "O=C1N=C(N)C=CN1C2OC(C(O)C2O)CI" I5A SMILES_CANONICAL CACTVS 3.352 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O" I5A SMILES CACTVS 3.352 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CI)[CH](O)[CH]2O" I5A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CI)O)O" I5A SMILES "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CI)O)O" I5A InChI InChI 1.03 "InChI=1S/C9H12IN3O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7-,8-/m1/s1" I5A InChIKey InChI 1.03 ZFSSJWRSRMQVTI-XVFCMESISA-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 I5A "SYSTEMATIC NAME" ACDLabs 11.02 "5'-deoxy-5'-iodocytidine" I5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-azanyl-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-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 I5A "Create component" 2009-10-02 RCSB I5A "Modify descriptor" 2011-06-04 RCSB #