data_C34 # _chem_comp.id C34 _chem_comp.name "N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H16 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id DC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1994-01-31 _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 321.224 _chem_comp.one_letter_code C _chem_comp.three_letter_code C34 _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 133D _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 C34 P P P 0 1 N N N 12.525 7.431 32.191 -1.156 0.066 -4.070 P C34 1 C34 OP1 O1P O 0 1 N N N 12.295 6.219 33.060 -2.064 -0.914 -3.434 OP1 C34 2 C34 OP2 O2P O 0 1 N N N 11.549 7.474 31.037 -2.025 1.190 -4.828 OP2 C34 3 C34 OP3 O3P O 0 1 N Y N 14.030 7.228 31.762 -0.211 -0.687 -5.133 OP3 C34 4 C34 "O5'" O5* O 0 1 N N N 12.465 8.822 32.975 -0.244 0.763 -2.941 "O5'" C34 5 C34 "C5'" C5* C 0 1 N N N 11.518 8.969 34.067 0.498 -0.279 -2.308 "C5'" C34 6 C34 "C4'" C4* C 0 1 N N R 11.396 10.474 34.282 1.390 0.319 -1.218 "C4'" C34 7 C34 "O4'" O4* O 0 1 N N N 12.617 10.926 34.823 0.591 0.880 -0.152 "O4'" C34 8 C34 "C1'" C1* C 0 1 N N R 12.946 12.231 34.255 1.433 0.945 1.010 "C1'" C34 9 C34 N1 N1 N 0 1 N N N 14.429 12.268 34.139 0.637 0.703 2.216 N1 C34 10 C34 C6 C6 C 0 1 N N N 15.179 11.136 34.165 0.596 1.644 3.201 C6 C34 11 C34 C2 C2 C 0 1 N N N 15.013 13.530 33.982 -0.048 -0.446 2.345 C2 C34 12 C34 O2 O2 O 0 1 N N N 14.314 14.539 33.959 -0.000 -1.277 1.454 O2 C34 13 C34 N3 N3 N 0 1 N N N 16.360 13.597 33.856 -0.780 -0.692 3.431 N3 C34 14 C34 C4 C4 C 0 1 N N N 17.137 12.471 33.897 -0.850 0.194 4.415 C4 C34 15 C34 N4 N4 N 0 1 N N N 18.464 12.588 33.771 -1.609 -0.069 5.531 N4 C34 16 C34 C7 C7 C 0 1 N N N 19.365 11.434 33.942 -2.343 -1.333 5.636 C7 C34 17 C34 C5 C5 C 0 1 N N N 16.520 11.191 34.053 -0.147 1.412 4.308 C5 C34 18 C34 "C2'" C2* C 0 1 N N N 12.455 11.985 32.764 2.508 -0.149 0.863 "C2'" C34 19 C34 "C3'" C3* C 0 1 N N S 11.121 11.302 33.069 2.210 -0.791 -0.513 "C3'" C34 20 C34 "O3'" O3* O 0 1 N N N 10.180 12.385 33.288 3.420 -1.061 -1.223 "O3'" C34 21 C34 HOP2 2HOP H 0 0 N N N 11.693 8.237 30.489 -2.556 0.731 -5.493 HOP2 C34 22 C34 HOP3 3HOP H 0 0 N N N 14.174 7.991 31.214 0.363 -0.014 -5.523 HOP3 C34 23 C34 "H5'" 1H5* H 0 1 N N N 11.796 8.402 34.986 1.118 -0.784 -3.048 "H5'" C34 24 C34 "H5''" 2H5* H 0 0 N N N 10.543 8.457 33.892 -0.190 -0.996 -1.860 "H5''" C34 25 C34 "H4'" H4* H 0 1 N N N 10.588 10.660 35.028 2.052 1.076 -1.639 "H4'" C34 26 C34 "H1'" H1* H 0 1 N N N 12.486 13.106 34.771 1.908 1.924 1.069 "H1'" C34 27 C34 H6 H6 H 0 1 N N N 14.683 10.158 34.279 1.147 2.567 3.097 H6 C34 28 C34 H4 H4 H 0 1 N N N 18.863 13.500 33.551 -1.659 0.580 6.249 H4 C34 29 C34 H7C1 1H7C H 0 0 N N N 20.471 11.531 33.837 -2.883 -1.363 6.582 H7C1 C34 30 C34 H7C2 2H7C H 0 0 N N N 19.026 10.630 33.247 -3.051 -1.411 4.811 H7C2 C34 31 C34 H7C3 3H7C H 0 0 N N N 19.156 10.983 34.940 -1.641 -2.166 5.592 H7C3 C34 32 C34 H5 H5 H 0 1 N N N 17.127 10.271 34.081 -0.194 2.144 5.101 H5 C34 33 C34 "H2'" 1H2* H 0 1 N N N 12.412 12.882 32.103 3.505 0.290 0.871 "H2'" C34 34 C34 "H2''" 2H2* H 0 0 N N N 13.155 11.429 32.098 2.410 -0.889 1.658 "H2''" C34 35 C34 "H3'" H3* H 0 1 N N N 10.798 10.661 32.215 1.617 -1.699 -0.399 "H3'" C34 36 C34 "HO3'" H3T H 0 0 N Y N 10.005 12.911 32.517 3.924 -1.688 -0.687 "HO3'" C34 37 # 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 C34 P OP1 DOUB N N 1 C34 P OP2 SING N N 2 C34 P OP3 SING N N 3 C34 P "O5'" SING N N 4 C34 OP2 HOP2 SING N N 5 C34 OP3 HOP3 SING N N 6 C34 "O5'" "C5'" SING N N 7 C34 "C5'" "C4'" SING N N 8 C34 "C5'" "H5'" SING N N 9 C34 "C5'" "H5''" SING N N 10 C34 "C4'" "O4'" SING N N 11 C34 "C4'" "C3'" SING N N 12 C34 "C4'" "H4'" SING N N 13 C34 "O4'" "C1'" SING N N 14 C34 "C1'" N1 SING N N 15 C34 "C1'" "C2'" SING N N 16 C34 "C1'" "H1'" SING N N 17 C34 N1 C6 SING N N 18 C34 N1 C2 SING N N 19 C34 C6 C5 DOUB N N 20 C34 C6 H6 SING N N 21 C34 C2 O2 DOUB N N 22 C34 C2 N3 SING N N 23 C34 N3 C4 DOUB N N 24 C34 C4 N4 SING N N 25 C34 C4 C5 SING N N 26 C34 N4 C7 SING N N 27 C34 N4 H4 SING N N 28 C34 C7 H7C1 SING N N 29 C34 C7 H7C2 SING N N 30 C34 C7 H7C3 SING N N 31 C34 C5 H5 SING N N 32 C34 "C2'" "C3'" SING N N 33 C34 "C2'" "H2'" SING N N 34 C34 "C2'" "H2''" SING N N 35 C34 "C3'" "O3'" SING N N 36 C34 "C3'" "H3'" SING N N 37 C34 "O3'" "HO3'" 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 C34 SMILES ACDLabs 10.04 "O=C1N=C(NC)C=CN1C2OC(C(O)C2)COP(=O)(O)O" C34 SMILES_CANONICAL CACTVS 3.341 "CNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" C34 SMILES CACTVS 3.341 "CNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" C34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" C34 SMILES "OpenEye OEToolkits" 1.5.0 "CNC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O" C34 InChI InChI 1.03 "InChI=1S/C10H16N3O7P/c1-11-8-2-3-13(10(15)12-8)9-4-6(14)7(20-9)5-19-21(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" C34 InChIKey InChI 1.03 RJSNFYLMWHHPIJ-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 C34 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-N-methylcytidine 5'-(dihydrogen phosphate) ; C34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(4-methylamino-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 C34 "Create component" 1994-01-31 RCSB C34 "Modify descriptor" 2011-06-04 RCSB #