data_4OC
# 
_chem_comp.id                                    4OC 
_chem_comp.name                                  "4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H18 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                     2006-08-24 
_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                        351.250 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     4OC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2I1C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4OC P      P    P 0 1 N N N -97.866  -14.583 -112.666 2.787  0.324  -4.407 P      4OC 1  
4OC OP1    O1P  O 0 1 N N N -98.793  -15.330 -111.811 3.659  1.172  -5.286 OP1    4OC 2  
4OC OP2    O2P  O 0 1 N N N -98.008  -14.611 -114.273 2.921  -1.270 -4.647 OP2    4OC 3  
4OC "O5'"  O5*  O 0 1 N N N -97.093  -13.281 -112.050 3.063  0.476  -2.819 "O5'"  4OC 4  
4OC CM2    CM2  C 0 1 N N N -94.216  -10.655 -107.412 -0.332 -1.396 2.174  CM2    4OC 5  
4OC "C5'"  C5*  C 0 1 N N N -97.235  -13.387 -110.632 2.282  -0.292 -1.921 "C5'"  4OC 6  
4OC "C4'"  C4*  C 0 1 N N R -96.313  -12.426 -109.932 2.725  0.023  -0.498 "C4'"  4OC 7  
4OC "O4'"  O4*  O 0 1 N N N -95.924  -11.205 -110.500 2.470  1.422  -0.246 "O4'"  4OC 8  
4OC "C3'"  C3*  C 0 1 N N R -96.694  -12.282 -108.452 1.940  -0.742 0.560  "C3'"  4OC 9  
4OC "C2'"  C2*  C 0 1 N N R -96.406  -10.808 -108.139 0.748  0.163  0.786  "C2'"  4OC 10 
4OC "O2'"  O2*  O 0 1 N N N -95.587  -10.602 -106.987 0.137  -0.058 2.041  "O2'"  4OC 11 
4OC "C1'"  C1*  C 0 1 N N R -95.861  -10.194 -109.476 1.373  1.543  0.675  "C1'"  4OC 12 
4OC N1     N1   N 0 1 N N N -96.669  -9.152  -109.884 0.452  2.524  0.177  N1     4OC 13 
4OC C2     C2   C 0 1 N N N -96.904  -7.980  -109.188 -0.310 3.348  1.043  C2     4OC 14 
4OC O2     O2   O 0 1 N N N -96.354  -7.812  -108.096 -0.206 3.248  2.267  O2     4OC 15 
4OC N3     N3   N 0 1 N N N -97.743  -7.049  -109.672 -1.180 4.273  0.492  N3     4OC 16 
4OC C4     C4   C 0 1 N N N -98.350  -7.225  -110.872 -1.305 4.394  -0.803 C4     4OC 17 
4OC N4     N4   N 0 1 N N N -99.271  -6.189  -111.394 -2.175 5.320  -1.331 N4     4OC 18 
4OC C5     C5   C 0 1 N N N -98.121  -8.431  -111.627 -0.524 3.549  -1.744 C5     4OC 19 
4OC C6     C6   C 0 1 N N N -97.274  -9.364  -111.117 0.307  2.665  -1.195 C6     4OC 20 
4OC CM4    CM4  C 0 1 N N N -99.531  -4.958  -110.611 -2.949 6.158  -0.465 CM4    4OC 21 
4OC "O3'"  O3*  O 0 1 N N N -96.238  -13.207 -107.492 2.742  -0.809 1.739  "O3'"  4OC 22 
4OC OP3    O3P  O 0 1 N Y N ?        ?       ?        1.198  0.588  -4.548 OP3    4OC 23 
4OC HM41   1HM4 H 0 0 N N N -99.595  -5.209  -109.542 -4.000 5.861  -0.496 HM41   4OC 24 
4OC HM42   2HM4 H 0 0 N N N -98.711  -4.242  -110.770 -2.869 7.202  -0.779 HM42   4OC 25 
4OC HM43   3HM4 H 0 0 N N N -100.480 -4.508  -110.939 -2.589 6.073  0.564  HM43   4OC 26 
4OC HN4    HN4  H 0 1 N N N -98.881  -5.886  -112.264 -2.224 5.363  -2.315 HN4    4OC 27 
4OC H5     H5   H 0 1 N N N -98.611  -8.590  -112.576 -0.641 3.665  -2.813 H5     4OC 28 
4OC H6     H6   H 0 1 N N N -97.071  -10.269 -111.670 0.915  2.009  -1.809 H6     4OC 29 
4OC "H1'"  H1*  H 0 1 N N N -94.833  -9.838  -109.313 1.754  1.910  1.633  "H1'"  4OC 30 
4OC "H4'"  H4*  H 0 1 N N N -95.362  -12.958 -110.085 3.804  -0.139 -0.410 "H4'"  4OC 31 
4OC "H5'"  1H5* H 0 1 N N N -98.274  -13.153 -110.356 1.229  -0.035 -2.051 "H5'"  4OC 32 
4OC "H5''" 2H5* H 0 0 N N N -96.978  -14.412 -110.326 2.428  -1.352 -2.133 "H5''" 4OC 33 
4OC HOP3   3HOP H 0 0 N N N ?        ?       ?        0.799  0.616  -5.443 HOP3   4OC 34 
4OC "H3'"  H3*  H 0 1 N N N -97.749  -12.574 -108.343 1.675  -1.764 0.277  "H3'"  4OC 35 
4OC "HO3'" H3T  H 0 0 N Y N -96.135  -14.060 -107.897 3.447  -0.153 1.628  "HO3'" 4OC 36 
4OC "H2'"  H2*  H 0 1 N N N -97.319  -10.279 -107.828 -0.000 0.004  -0.000 "H2'"  4OC 37 
4OC HM21   1HM2 H 0 0 N N N -94.173  -10.669 -108.511 0.469  -2.091 1.909  HM21   4OC 38 
4OC HM22   2HM2 H 0 0 N N N -93.681  -9.771  -107.035 -1.193 -1.548 1.518  HM22   4OC 39 
4OC HM23   3HM2 H 0 0 N N N -93.744  -11.566 -107.015 -0.631 -1.566 3.210  HM23   4OC 40 
4OC HOP2   2HOP H 0 0 N N N -98.928  -14.617 -114.510 2.886  -1.617 -5.563 HOP2   4OC 41 
# 
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 
4OC P     "O5'"  SING N N 1  
4OC P     OP1    DOUB N N 2  
4OC P     OP3    SING N N 3  
4OC P     OP2    SING N N 4  
4OC OP2   HOP2   SING N N 5  
4OC "O5'" "C5'"  SING N N 6  
4OC CM2   "O2'"  SING N N 7  
4OC CM2   HM21   SING N N 8  
4OC CM2   HM22   SING N N 9  
4OC CM2   HM23   SING N N 10 
4OC "C5'" "C4'"  SING N N 11 
4OC "C5'" "H5'"  SING N N 12 
4OC "C5'" "H5''" SING N N 13 
4OC "C4'" "O4'"  SING N N 14 
4OC "C4'" "C3'"  SING N N 15 
4OC "C4'" "H4'"  SING N N 16 
4OC "O4'" "C1'"  SING N N 17 
4OC "C3'" "O3'"  SING N N 18 
4OC "C3'" "C2'"  SING N N 19 
4OC "C3'" "H3'"  SING N N 20 
4OC "C2'" "C1'"  SING N N 21 
4OC "C2'" "O2'"  SING N N 22 
4OC "C2'" "H2'"  SING N N 23 
4OC "C1'" N1     SING N N 24 
4OC "C1'" "H1'"  SING N N 25 
4OC N1    C6     SING N N 26 
4OC N1    C2     SING N N 27 
4OC C2    O2     DOUB N N 28 
4OC C2    N3     SING N N 29 
4OC N3    C4     DOUB N N 30 
4OC C4    N4     SING N N 31 
4OC C4    C5     SING N N 32 
4OC N4    CM4    SING N N 33 
4OC N4    HN4    SING N N 34 
4OC C5    C6     DOUB N N 35 
4OC C5    H5     SING N N 36 
4OC C6    H6     SING N N 37 
4OC CM4   HM41   SING N N 38 
4OC CM4   HM42   SING N N 39 
4OC CM4   HM43   SING N N 40 
4OC "O3'" "HO3'" SING N N 41 
4OC OP3   HOP3   SING N N 42 
# 
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 
4OC SMILES           ACDLabs              10.04 "O=C1N=C(NC)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O"                                                                                                                                  
4OC InChI            InChI                1.02b "InChI=1/C11H18N3O8P/c1-12-7-3-4-14(11(16)13-7)10-9(20-2)8(15)6(22-10)5-21-23(17,18)19/h3-4,6,8-10,15H,5H2,1-2H3,(H,12,13,16)(H2,17,18,19)/t6-,8-,9-,10-/m1/s1/f/h12,17-18H" 
4OC InChIKey         InChI                1.02b GPJNLASIBKTFTM-WCONDPNPDP                                                                                                                                                    
4OC SMILES_CANONICAL CACTVS               3.341 "CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OC"                                                                                                            
4OC SMILES           CACTVS               3.341 "CNC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OC"                                                                                                                  
4OC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC"                                                                                                            
4OC SMILES           "OpenEye OEToolkits" 1.5.0 "CNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)O)O)OC"                                                                                                                              
# 
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 
4OC "SYSTEMATIC NAME" ACDLabs              10.04 
;N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
;
4OC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(4-methylamino-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
