data_C45 # _chem_comp.id C45 _chem_comp.name "N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H16 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id DC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1993-07-15 _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 337.223 _chem_comp.one_letter_code C _chem_comp.three_letter_code C45 _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 1DA2 _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 C45 N1 N1 N 0 1 N N N 16.731 11.907 46.553 -0.992 -0.744 1.792 N1 C45 1 C45 C2 C2 C 0 1 N N N 17.274 13.285 46.579 -0.239 0.347 2.015 C2 C45 2 C45 N3 N3 N 0 1 N N N 18.586 13.358 46.434 0.409 0.512 3.167 N3 C45 3 C45 C4 C4 C 0 1 N N N 19.524 12.366 46.346 0.329 -0.401 4.126 C4 C45 4 C45 C5 C5 C 0 1 N N N 19.002 10.939 46.359 -0.447 -1.559 3.922 C5 C45 5 C45 C6 C6 C 0 1 N N N 17.661 10.811 46.522 -1.106 -1.709 2.748 C6 C45 6 C45 O2 O2 O 0 1 N N N 16.646 14.221 46.597 -0.149 1.201 1.149 O2 C45 7 C45 N4 N4 N 0 1 N N N 20.790 12.542 46.285 1.004 -0.220 5.311 N4 C45 8 C45 "C1'" C1* C 0 1 N N R 15.317 11.540 46.627 -1.695 -0.897 0.516 "C1'" C45 9 C45 "C2'" C2* C 0 1 N N N 14.527 11.260 45.362 -2.670 0.277 0.311 "C2'" C45 10 C45 CM2 CM2 C 0 1 N N N 22.400 14.078 46.122 2.355 0.839 6.817 CM2 C45 11 C45 "C3'" C3* C 0 1 N N S 13.520 10.386 45.867 -2.207 0.928 -1.014 "C3'" C45 12 C45 "C4'" C4* C 0 1 N N R 14.084 9.630 47.128 -1.411 -0.222 -1.680 "C4'" C45 13 C45 "O4'" O4* O 0 1 N N N 15.319 10.250 47.352 -0.751 -0.867 -0.567 "O4'" C45 14 C45 "O3'" O3* O 0 1 N N N 12.259 11.033 46.364 -3.328 1.305 -1.817 "O3'" C45 15 C45 "C5'" C5* C 0 1 N N N 14.354 8.142 47.058 -0.386 0.334 -2.670 "C5'" C45 16 C45 "O5'" O5* O 0 1 N N N 15.217 8.243 45.700 0.332 -0.745 -3.269 "O5'" C45 17 C45 P P P 0 1 N N N 15.110 7.007 44.694 1.388 -0.091 -4.294 P C45 18 C45 O1P O1P O 0 1 N N N 15.054 5.559 45.432 2.237 -1.257 -5.008 O1P C45 19 C45 O2P O2P O 0 1 N N N 13.798 7.028 43.772 0.596 0.756 -5.410 O2P C45 20 C45 O O O 0 1 N N N 20.928 13.926 46.254 1.788 0.941 5.509 O C45 21 C45 O3P O3P O 0 1 N Y N 16.478 7.022 43.895 2.305 0.803 -3.553 O3P C45 22 C45 H5 H5 H 0 1 N N N 19.667 10.067 46.244 -0.523 -2.312 4.693 H5 C45 23 C45 H6 H6 H 0 1 N N N 17.255 9.792 46.639 -1.710 -2.586 2.569 H6 C45 24 C45 H4 H4 H 0 1 N N N 21.524 11.835 46.264 0.944 -0.890 6.010 H4 C45 25 C45 "H1'" H1* H 0 1 N N N 14.774 12.300 47.236 -2.242 -1.839 0.505 "H1'" C45 26 C45 "H2'1" 1H2* H 0 0 N N N 14.155 12.159 44.818 -3.693 -0.087 0.220 "H2'1" C45 27 C45 "H2'2" 2H2* H 0 0 N N N 15.118 10.867 44.502 -2.590 0.988 1.133 "H2'2" C45 28 C45 HM21 1HM2 H 0 0 N N N 22.511 15.187 46.097 2.970 1.716 7.016 HM21 C45 29 C45 HM22 2HM2 H 0 0 N N N 22.858 13.536 45.262 1.556 0.780 7.556 HM22 C45 30 C45 HM23 3HM2 H 0 0 N N N 23.003 13.558 46.903 2.972 -0.057 6.876 HM23 C45 31 C45 "H3'" H3* H 0 1 N N N 13.260 9.639 45.081 -1.563 1.786 -0.822 "H3'" C45 32 C45 "H4'" H4* H 0 1 N N N 13.417 9.834 47.998 -2.086 -0.917 -2.179 "H4'" C45 33 C45 HA HA H 0 1 N N N 11.919 11.489 45.603 -3.831 1.955 -1.307 HA C45 34 C45 "H5'1" 1H5* H 0 0 N N N 14.819 7.648 47.943 -0.900 0.901 -3.446 "H5'1" C45 35 C45 "H5'2" 2H5* H 0 0 N N N 13.483 7.446 47.079 0.310 0.986 -2.144 "H5'2" C45 36 C45 H1P H1P H 0 1 N N N 14.990 4.823 44.833 2.855 -0.823 -5.612 H1P C45 37 C45 H2P H2P H 0 1 N N N 13.734 6.292 43.173 0.011 0.138 -5.869 H2P C45 38 # 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 C45 N1 C2 SING N N 1 C45 N1 C6 SING N N 2 C45 N1 "C1'" SING N N 3 C45 C2 N3 SING N N 4 C45 C2 O2 DOUB N N 5 C45 N3 C4 DOUB N N 6 C45 C4 C5 SING N N 7 C45 C4 N4 SING N N 8 C45 C5 C6 DOUB N N 9 C45 C5 H5 SING N N 10 C45 C6 H6 SING N N 11 C45 N4 O SING N N 12 C45 N4 H4 SING N N 13 C45 "C1'" "C2'" SING N N 14 C45 "C1'" "O4'" SING N N 15 C45 "C1'" "H1'" SING N N 16 C45 "C2'" "C3'" SING N N 17 C45 "C2'" "H2'1" SING N N 18 C45 "C2'" "H2'2" SING N N 19 C45 CM2 O SING N N 20 C45 CM2 HM21 SING N N 21 C45 CM2 HM22 SING N N 22 C45 CM2 HM23 SING N N 23 C45 "C3'" "C4'" SING N N 24 C45 "C3'" "O3'" SING N N 25 C45 "C3'" "H3'" SING N N 26 C45 "C4'" "O4'" SING N N 27 C45 "C4'" "C5'" SING N N 28 C45 "C4'" "H4'" SING N N 29 C45 "O3'" HA SING N N 30 C45 "C5'" "O5'" SING N N 31 C45 "C5'" "H5'1" SING N N 32 C45 "C5'" "H5'2" SING N N 33 C45 "O5'" P SING N N 34 C45 P O1P SING N N 35 C45 P O2P SING N N 36 C45 P O3P DOUB N N 37 C45 O1P H1P SING N N 38 C45 O2P H2P SING N N 39 # 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 C45 SMILES ACDLabs 10.04 "O=C1N=C(NOC)C=CN1C2OC(C(O)C2)COP(=O)(O)O" C45 SMILES_CANONICAL CACTVS 3.341 "CONC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" C45 SMILES CACTVS 3.341 "CONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" C45 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CONC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" C45 SMILES "OpenEye OEToolkits" 1.5.0 "CONC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O" C45 InChI InChI 1.03 "InChI=1S/C10H16N3O8P/c1-19-12-8-2-3-13(10(15)11-8)9-4-6(14)7(21-9)5-20-22(16,17)18/h2-3,6-7,9,14H,4-5H2,1H3,(H,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1" C45 InChIKey InChI 1.03 GCOHQLVAXYZLMM-LKEWCRSYSA-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 C45 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-N-methoxycytidine 5'-(dihydrogen phosphate) ; C45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[4-(methoxyamino)-2-oxo-pyrimidin-1-yl]oxolan-2-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 C45 "Create component" 1993-07-15 RCSB C45 "Modify descriptor" 2011-06-04 RCSB #