data_C2P
# 
_chem_comp.id                                    C2P 
_chem_comp.name                                  "CYTIDINE-2'-MONOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N3 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        323.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C2P 
_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        1ROB 
_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 
C2P N1     N1   N 0 1 N N N 32.497 13.675 9.233  0.863  -0.557 1.099  N1     C2P 1  
C2P C2     C2   C 0 1 N N N 32.080 13.948 10.484 1.138  0.700  1.491  C2     C2P 2  
C2P N3     N3   N 0 1 N N N 32.974 13.708 11.446 1.256  1.008  2.781  N3     C2P 3  
C2P C4     C4   C 0 1 N N N 34.169 13.148 11.305 1.106  0.078  3.716  C4     C2P 4  
C2P C5     C5   C 0 1 N N N 34.527 12.796 9.996  0.823  -1.250 3.338  C5     C2P 5  
C2P C6     C6   C 0 1 N N N 33.666 13.100 9.027  0.700  -1.545 2.023  C6     C2P 6  
C2P O2     O2   O 0 1 N N N 30.996 14.437 10.582 1.280  1.573  0.651  O2     C2P 7  
C2P N4     N4   N 0 1 N N N 35.038 12.887 12.282 1.232  0.408  5.046  N4     C2P 8  
C2P "C1'"  C1*  C 0 1 N N R 31.466 13.838 8.272  0.738  -0.865 -0.327 "C1'"  C2P 9  
C2P "C2'"  C2*  C 0 1 N N R 31.624 15.023 7.286  -0.373 -0.005 -0.967 "C2'"  C2P 10 
C2P "O2'"  O2*  O 0 1 N N N 30.436 15.552 6.589  -1.590 -0.747 -1.073 "O2'"  C2P 11 
C2P "C3'"  C3*  C 0 1 N N R 32.596 14.363 6.221  0.177  0.333  -2.372 "C3'"  C2P 12 
C2P "C4'"  C4*  C 0 1 N N R 31.799 13.036 6.058  1.555  -0.364 -2.413 "C4'"  C2P 13 
C2P "O4'"  O4*  O 0 1 N N N 31.568 12.656 7.442  1.945  -0.493 -1.029 "O4'"  C2P 14 
C2P "O3'"  O3*  O 0 1 N N N 32.521 15.010 4.937  -0.679 -0.191 -3.387 "O3'"  C2P 15 
C2P "C5'"  C5*  C 0 1 N N N 32.354 12.168 4.929  2.567  0.494  -3.174 "C5'"  C2P 16 
C2P "O5'"  O5*  O 0 1 N N N 33.510 11.606 5.524  3.849  -0.135 -3.137 "O5'"  C2P 17 
C2P P      P    P 0 1 N N N 30.059 16.960 6.132  -2.721 0.101  -0.303 P      C2P 18 
C2P O1P    O1P  O 0 1 N N N 30.289 17.934 7.282  -2.859 1.430  -0.940 O1P    C2P 19 
C2P O2P    O2P  O 0 1 N N N 28.722 16.880 5.563  -4.126 -0.680 -0.383 O2P    C2P 20 
C2P O3P    O3P  O 0 1 N N N 31.101 17.324 5.066  -2.296 0.286  1.238  O3P    C2P 21 
C2P H5     H5   H 0 1 N N N 35.470 12.288 9.732  0.698  -2.018 4.087  H5     C2P 22 
C2P H6     H6   H 0 1 N N N 33.939 12.859 7.985  0.479  -2.555 1.708  H6     C2P 23 
C2P HN41   1HN4 H 0 0 N N N 35.956 12.456 12.173 1.431  1.322  5.302  HN41   C2P 24 
C2P HN42   2HN4 H 0 0 N N N 34.536 12.322 12.968 1.118  -0.273 5.727  HN42   C2P 25 
C2P "H1'"  H1*  H 0 1 N N N 30.518 14.013 8.832  0.528  -1.925 -0.469 "H1'"  C2P 26 
C2P "H2'"  H2*  H 0 1 N N N 31.948 15.930 7.846  -0.531 0.904  -0.389 "H2'"  C2P 27 
C2P "H3'"  H3*  H 0 1 N N N 33.670 14.351 6.517  0.292  1.411  -2.489 "H3'"  C2P 28 
C2P "H4'"  H4*  H 0 1 N N N 30.780 13.002 5.605  1.469  -1.347 -2.877 "H4'"  C2P 29 
C2P "HO3'" *HO3 H 0 0 N N N 33.103 14.614 4.299  -0.255 -0.003 -4.236 "HO3'" C2P 30 
C2P "H5'1" 1H5* H 0 0 N N N 31.634 11.428 4.506  2.246  0.604  -4.209 "H5'1" C2P 31 
C2P "H5'2" 2H5* H 0 0 N N N 32.532 12.703 3.967  2.632  1.477  -2.707 "H5'2" C2P 32 
C2P "HO5'" *HO5 H 0 0 N N N 33.855 11.066 4.822  4.456  0.436  -3.626 "HO5'" C2P 33 
C2P HOP2   2HOP H 0 0 N N N 28.487 17.755 5.278  -4.774 -0.139 0.088  HOP2   C2P 34 
C2P HOP3   3HOP H 0 0 N N N 30.866 18.199 4.781  -2.217 -0.600 1.615  HOP3   C2P 35 
# 
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 
C2P N1    C2     SING N N 1  
C2P N1    C6     SING N N 2  
C2P N1    "C1'"  SING N N 3  
C2P C2    N3     SING N N 4  
C2P C2    O2     DOUB N N 5  
C2P N3    C4     DOUB N N 6  
C2P C4    C5     SING N N 7  
C2P C4    N4     SING N N 8  
C2P C5    C6     DOUB N N 9  
C2P C5    H5     SING N N 10 
C2P C6    H6     SING N N 11 
C2P N4    HN41   SING N N 12 
C2P N4    HN42   SING N N 13 
C2P "C1'" "C2'"  SING N N 14 
C2P "C1'" "O4'"  SING N N 15 
C2P "C1'" "H1'"  SING N N 16 
C2P "C2'" "O2'"  SING N N 17 
C2P "C2'" "C3'"  SING N N 18 
C2P "C2'" "H2'"  SING N N 19 
C2P "O2'" P      SING N N 20 
C2P "C3'" "C4'"  SING N N 21 
C2P "C3'" "O3'"  SING N N 22 
C2P "C3'" "H3'"  SING N N 23 
C2P "C4'" "O4'"  SING N N 24 
C2P "C4'" "C5'"  SING N N 25 
C2P "C4'" "H4'"  SING N N 26 
C2P "O3'" "HO3'" SING N N 27 
C2P "C5'" "O5'"  SING N N 28 
C2P "C5'" "H5'1" SING N N 29 
C2P "C5'" "H5'2" SING N N 30 
C2P "O5'" "HO5'" SING N N 31 
C2P P     O1P    DOUB N N 32 
C2P P     O2P    SING N N 33 
C2P P     O3P    SING N N 34 
C2P O2P   HOP2   SING N N 35 
C2P O3P   HOP3   SING N N 36 
# 
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 
C2P SMILES           ACDLabs              10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2OP(=O)(O)O)CO                                                                                                                          
C2P InChI            InChI                1.02b InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2 
C2P InChIKey         InChI                1.02b YQUAKORMLHPSLZ-KWRCWRNTDQ                                                                                                                                        
C2P SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[P](O)(O)=O                                                                                                    
C2P SMILES           CACTVS               3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O[P](O)(O)=O                                                                                                          
C2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O                                                                                                    
C2P SMILES           "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=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 
C2P "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-cytidylic acid
;
C2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate" 
# 
