data_IC
# 
_chem_comp.id                                    IC 
_chem_comp.name                                  "ISOCYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H14 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                     2000-11-07 
_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                        323.197 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     IC 
_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        1G3A 
_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 
IC P      P    P 0 1 N N N -2.990 5.695 7.145  0.932  -0.079 -4.192 P      IC 1  
IC OP1    O1P  O 0 1 N N N -3.026 6.425 8.431  1.620  1.199  -3.904 OP1    IC 2  
IC OP2    O2P  O 0 1 N N N -4.041 5.929 6.134  1.974  -1.112 -4.855 OP2    IC 3  
IC OP3    O3P  O 0 1 N Y N -2.960 4.113 7.478  -0.284 0.183  -5.212 OP3    IC 4  
IC "O5'"  O5*  O 0 1 N N N -1.562 5.973 6.445  0.359  -0.700 -2.821 "O5'"  IC 5  
IC "O3'"  O3*  O 0 1 N N N 1.497  8.548 6.059  -3.437 0.488  -0.640 "O3'"  IC 6  
IC "C1'"  C1*  C 0 1 N N R 1.442  5.463 4.140  -0.755 -0.488 1.279  "C1'"  IC 7  
IC "C2'"  C2*  C 0 1 N N R 1.866  6.918 4.301  -1.815 0.630  1.185  "C2'"  IC 8  
IC "C3'"  C3*  C 0 1 N N S 0.935  7.425 5.398  -2.071 0.776  -0.332 "C3'"  IC 9  
IC "C4'"  C4*  C 0 1 N N R 0.851  6.175 6.274  -1.138 -0.274 -0.974 "C4'"  IC 10 
IC "C5'"  C5*  C 0 1 N N N -0.374 6.131 7.196  -0.554 0.256  -2.284 "C5'"  IC 11 
IC "O4'"  O4*  O 0 1 N N N 0.873  5.065 5.382  -0.089 -0.478 -0.002 "O4'"  IC 12 
IC "O2'"  O2*  O 0 1 N N N 3.222  6.937 4.707  -3.015 0.250  1.861  "O2'"  IC 13 
IC N2     N2   N 0 1 N N N 2.330  5.471 1.417  -1.169 -1.386 3.857  N2     IC 14 
IC C4     C4   C 0 1 N N N -1.103 4.931 0.707  1.916  0.303  4.380  C4     IC 15 
IC N3     N3   N 0 1 N N N 0.250  5.078 0.615  0.802  -0.409 4.594  N3     IC 16 
IC C2     C2   C 0 1 N N N 1.033  5.281 1.678  -0.038 -0.654 3.609  C2     IC 17 
IC O4     O4   O 0 1 N N N -1.775 4.717 -0.294 2.690  0.525  5.299  O4     IC 18 
IC N1     N1   N 0 1 N N N 0.520  5.321 2.976  0.199  -0.198 2.352  N1     IC 19 
IC C6     C6   C 0 1 N N N -0.842 5.245 3.129  1.317  0.537  2.084  C6     IC 20 
IC C5     C5   C 0 1 N N N -1.636 5.048 2.050  2.191  0.799  3.080  C5     IC 21 
IC HOP2   2HOP H 0 0 N N N -4.017 5.460 5.308  2.293  -0.702 -5.671 HOP2   IC 22 
IC HOP3   3HOP H 0 0 N N N -2.936 3.644 6.652  -0.704 -0.673 -5.373 HOP3   IC 23 
IC "HO3'" H3T  H 0 0 N Y N 0.917  8.863 6.742  -3.970 1.173  -0.216 "HO3'" IC 24 
IC "H1'"  H1*  H 0 1 N N N 2.327  4.850 3.962  -1.234 -1.452 1.450  "H1'"  IC 25 
IC "H2'"  H2*  H 0 1 N N N 1.738  7.490 3.384  -1.424 1.561  1.597  "H2'"  IC 26 
IC "H3'"  H3*  H 0 1 N N N -0.050 7.650 4.984  -1.808 1.778  -0.671 "H3'"  IC 27 
IC "H4'"  H4*  H 0 1 N N N 1.750  6.137 6.890  -1.678 -1.204 -1.149 "H4'"  IC 28 
IC "H5'"  1H5* H 0 1 N N N -0.265 5.293 7.884  -1.360 0.429  -2.997 "H5'"  IC 29 
IC "H5''" 2H5* H 0 0 N N N -0.426 7.054 7.775  -0.030 1.193  -2.095 "H5''" IC 30 
IC "HO2'" 2HO* H 0 0 N N N 3.340  7.729 5.241  -3.655 0.960  1.715  "HO2'" IC 31 
IC H21    1H2  H 0 1 N N N 2.982  5.691 2.152  -1.264 -1.863 4.696  H21    IC 32 
IC H22    2H2  H 0 1 N N N 2.643  5.453 0.451  -1.877 -1.424 3.194  H22    IC 33 
IC H6     H6   H 0 1 N N N -1.292 5.336 4.105  1.503  0.903  1.085  H6     IC 34 
IC H5     H5   H 0 1 N N N -2.705 4.975 2.181  3.084  1.375  2.889  H5     IC 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 
IC P     OP1    DOUB N N 1  
IC P     OP2    SING N N 2  
IC P     OP3    SING N N 3  
IC P     "O5'"  SING N N 4  
IC OP2   HOP2   SING N N 5  
IC OP3   HOP3   SING N N 6  
IC "O5'" "C5'"  SING N N 7  
IC "O3'" "C3'"  SING N N 8  
IC "O3'" "HO3'" SING N N 9  
IC "C1'" "C2'"  SING N N 10 
IC "C1'" "O4'"  SING N N 11 
IC "C1'" N1     SING N N 12 
IC "C1'" "H1'"  SING N N 13 
IC "C2'" "C3'"  SING N N 14 
IC "C2'" "O2'"  SING N N 15 
IC "C2'" "H2'"  SING N N 16 
IC "C3'" "C4'"  SING N N 17 
IC "C3'" "H3'"  SING N N 18 
IC "C4'" "C5'"  SING N N 19 
IC "C4'" "O4'"  SING N N 20 
IC "C4'" "H4'"  SING N N 21 
IC "C5'" "H5'"  SING N N 22 
IC "C5'" "H5''" SING N N 23 
IC "O2'" "HO2'" SING N N 24 
IC N2    C2     SING N N 25 
IC N2    H21    SING N N 26 
IC N2    H22    SING N N 27 
IC C4    N3     SING N N 28 
IC C4    O4     DOUB N N 29 
IC C4    C5     SING N N 30 
IC N3    C2     DOUB N N 31 
IC C2    N1     SING N N 32 
IC N1    C6     SING N N 33 
IC C6    C5     DOUB N N 34 
IC C6    H6     SING N N 35 
IC C5    H5     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 
IC SMILES           ACDLabs              10.04 "O=C1N=C(N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O)N"                                                                                                                        
IC InChI            InChI                1.02b "InChI=1/C9H14N3O8P/c10-9-11-5(13)1-2-12(9)8-7(15)6(14)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,14-15H,3H2,(H2,10,11,13)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2" 
IC InChIKey         InChI                1.02b ONSQLDCEJIIUJS-KWRCWRNTDV                                                                                                                                          
IC SMILES_CANONICAL CACTVS               3.341 "NC1=NC(=O)C=CN1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O"                                                                                                      
IC SMILES           CACTVS               3.341 "NC1=NC(=O)C=CN1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O"                                                                                                            
IC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                                                    
IC SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=NC1=O)N)C2C(C(C(O2)COP(=O)(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 
IC "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-4(1H)-one"                                     
IC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-4-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
