data_10C # _chem_comp.id 10C _chem_comp.name "4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L-LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-15 _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 335.207 _chem_comp.one_letter_code C _chem_comp.three_letter_code 10C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 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 10C "O5'" O5* O 0 1 N N N 12.687 -7.602 -9.198 -3.676 -1.812 1.181 "O5'" 10C 1 10C "C5'" C5* C 0 1 N N N 13.339 -8.402 -8.212 -2.824 -1.011 0.373 "C5'" 10C 2 10C "C4'" C4* C 0 1 N N R 13.888 -7.524 -7.109 -1.447 -1.627 0.340 "C4'" 10C 3 10C "O4'" O4* O 0 1 N N N 13.422 -6.147 -7.225 -0.885 -1.736 1.675 "O4'" 10C 4 10C "C1'" C1* C 0 1 N N R 13.614 -5.523 -5.964 0.244 -2.637 1.530 "C1'" 10C 5 10C N1 N1 N 0 1 N N N 12.326 -4.977 -5.499 0.097 -3.741 2.432 N1 10C 6 10C C6 C6 C 0 1 N N N 11.140 -5.452 -5.985 -1.037 -3.806 3.230 C6 10C 7 10C C5 C5 C 0 1 N N N 9.970 -4.948 -5.571 -1.256 -4.794 4.095 C5 10C 8 10C C4 C4 C 0 1 N N N 10.015 -3.897 -4.610 -0.212 -5.849 4.170 C4 10C 9 10C N4 N4 N 0 1 N N N 8.884 -3.348 -4.167 -0.401 -6.889 5.051 N4 10C 10 10C N3 N3 N 0 1 N N N 11.166 -3.429 -4.127 0.862 -5.805 3.426 N3 10C 11 10C C2 C2 C 0 1 N N N 12.338 -3.952 -4.551 1.071 -4.768 2.533 C2 10C 12 10C O2 O2 O 0 1 N N N 13.426 -3.546 -4.123 2.089 -4.744 1.839 O2 10C 13 10C "C3'" C3* C 0 1 N N S 13.476 -7.817 -5.695 -1.321 -3.040 -0.189 "C3'" 10C 14 10C "C2'" C2* C 0 1 N N R 14.221 -6.648 -5.124 0.175 -3.027 0.054 "C2'" 10C 15 10C "O2'" O2* O 0 1 N N N 15.540 -6.851 -5.582 0.630 -1.857 -0.678 "O2'" 10C 16 10C "O3'" O3* O 0 1 N N N 13.917 -9.094 -5.236 -1.643 -3.192 -1.554 "O3'" 10C 17 10C "C6'" C6* C 0 1 N N N 15.406 -7.451 -6.916 -0.422 -0.873 -0.507 "C6'" 10C 18 10C O3P O3P O 0 1 N Y N 10.840 -6.696 -10.652 -6.047 -2.248 2.235 O3P 10C 19 10C P P P 0 1 N N N 11.155 -7.840 -9.565 -5.214 -1.349 1.368 P 10C 20 10C O1P O1P O 0 1 N N N 11.039 -9.158 -10.238 -5.747 -1.162 -0.147 O1P 10C 21 10C O2P O2P O 0 1 N N N 10.337 -7.558 -8.359 -5.067 0.170 1.901 O2P 10C 22 10C HOP1 1HOP H 0 0 N N N 11.600 -9.722 -10.238 -6.692 -0.943 -0.294 HOP1 10C 23 10C HOP2 2HOP H 0 0 N N N 10.937 -7.158 -7.759 -5.873 0.654 2.183 HOP2 10C 24 10C "H5'1" 1H5* H 0 0 N N N 14.159 -8.955 -8.671 -3.250 -0.956 -0.636 "H5'1" 10C 25 10C "H5'2" 2H5* H 0 0 N N N 12.631 -9.109 -7.781 -2.789 -0.001 0.798 "H5'2" 10C 26 10C "H1'" H1* H 0 1 N N N 14.313 -4.696 -6.116 1.158 -2.092 1.788 "H1'" 10C 27 10C H6 H6 H 0 1 N N N 11.143 -6.251 -6.725 -1.748 -2.995 3.112 H6 10C 28 10C H5 H5 H 0 1 N N N 9.023 -5.325 -5.954 -2.138 -4.848 4.719 H5 10C 29 10C "H3'" H3* H 0 1 N N N 12.396 -7.763 -5.549 -1.845 -3.795 0.407 "H3'" 10C 30 10C "H6'1" 1H6* H 0 0 N N N 15.855 -6.816 -7.680 -0.793 -0.593 -1.497 "H6'1" 10C 31 10C "H6'2" 2H6* H 0 0 N N N 15.840 -8.450 -6.943 0.000 -0.000 -0.000 "H6'2" 10C 32 10C H41 1H4 H 0 1 N N N 7.993 -3.676 -4.510 -0.391 -7.812 4.691 H41 10C 33 10C H42 2H4 H 0 1 N N N 8.928 -2.601 -3.487 -0.539 -6.669 6.008 H42 10C 34 10C "H2'1" 1H2* H 0 0 N N N 14.110 -6.535 -4.047 0.739 -3.910 -0.252 "H2'1" 10C 35 10C H3T H3T H 0 1 N Y N 14.015 -9.681 -5.977 -0.902 -3.661 -1.977 H3T 10C 36 # 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 10C "O5'" P SING N N 1 10C "O5'" "C5'" SING N N 2 10C "C5'" "H5'1" SING N N 3 10C "C5'" "H5'2" SING N N 4 10C "C5'" "C4'" SING N N 5 10C "C4'" "O4'" SING N N 6 10C "C4'" "C6'" SING N N 7 10C "C4'" "C3'" SING N N 8 10C "O4'" "C1'" SING N N 9 10C "C1'" "H1'" SING N N 10 10C "C1'" N1 SING N N 11 10C "C1'" "C2'" SING N N 12 10C N1 C6 SING N N 13 10C N1 C2 SING N N 14 10C C6 H6 SING N N 15 10C C6 C5 DOUB N N 16 10C C5 H5 SING N N 17 10C C5 C4 SING N N 18 10C C4 N4 SING N N 19 10C C4 N3 DOUB N N 20 10C N4 H41 SING N N 21 10C N4 H42 SING N N 22 10C N3 C2 SING N N 23 10C C2 O2 DOUB N N 24 10C "C3'" "H3'" SING N N 25 10C "C3'" "O3'" SING N N 26 10C "C3'" "C2'" SING N N 27 10C "C2'" "O2'" SING N N 28 10C "C2'" "H2'1" SING N N 29 10C "O2'" "C6'" SING N N 30 10C "O3'" H3T SING N N 31 10C "C6'" "H6'1" SING N N 32 10C "C6'" "H6'2" SING N N 33 10C O3P P DOUB N N 34 10C P O1P SING N N 35 10C P O2P SING N N 36 10C O1P HOP1 SING N N 37 10C O2P HOP2 SING N N 38 # 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 10C SMILES ACDLabs 10.04 "O=C1N=C(N)C=CN1C3OC2(C(O)C3OC2)COP(=O)(O)O" 10C SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O" 10C SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O" 10C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(=NC3=O)N)O)COP(=O)(O)O" 10C SMILES "OpenEye OEToolkits" 1.5.0 "C1C2(C(C(O1)C(O2)N3C=CC(=NC3=O)N)O)COP(=O)(O)O" 10C InChI InChI 1.03 "InChI=1S/C10H14N3O8P/c11-5-1-2-13(9(15)12-5)8-6-7(14)10(21-8,3-19-6)4-20-22(16,17)18/h1-2,6-8,14H,3-4H2,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8-,10-/m1/s1" 10C InChIKey InChI 1.03 QSWJTQANHZXJPG-IBCQBUCCSA-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 10C "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}pyrimidin-2(1H)-one" 10C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,4R,5R,7S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-7-hydroxy-3,6-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 10C "Create component" 2007-02-15 RCSB 10C "Modify descriptor" 2011-06-04 RCSB #