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                    2009-01-07 
_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 InChI            InChI                1.02b "InChI=1/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/f/h11,16-17H" 
C34 InChIKey         InChI                1.02b RJSNFYLMWHHPIJ-JAKFKANIDQ                                                                                                                                        
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"                                                                                                                      
# 
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" 
# 
