data_C31
# 
_chem_comp.id                                    C31 
_chem_comp.name                                  
;2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE
;
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H21 N4 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                     1999-12-02 
_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                        380.291 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C31 
_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        1D9D 
_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 
C31 P      P    P 0 1 N N N 71.172 62.767 -7.895 -0.345 0.414  -4.757 P      C31 1  
C31 O1P    O1P  O 0 1 N N N 70.918 61.550 -6.873 0.565  -0.080 -5.989 O1P    C31 2  
C31 O2P    O2P  O 0 1 N N N 70.766 62.500 -9.257 0.073  1.774  -4.350 O2P    C31 3  
C31 O3P    O3P  O 0 1 N Y N 72.771 62.671 -7.865 -1.890 0.442  -5.210 O3P    C31 4  
C31 "O5'"  O5*  O 0 1 N N N 70.244 63.946 -7.322 -0.167 -0.596 -3.517 "O5'"  C31 5  
C31 "C5'"  C5*  C 0 1 N N N 70.238 64.428 -5.876 -0.996 -0.105 -2.462 "C5'"  C31 6  
C31 "C4'"  C4*  C 0 1 N N R 69.638 63.475 -4.893 -0.873 -1.025 -1.246 "C4'"  C31 7  
C31 "O4'"  O4*  O 0 1 N N N 70.492 63.359 -3.738 0.482  -1.027 -0.766 "O4'"  C31 8  
C31 "C3'"  C3*  C 0 1 N N R 68.241 63.885 -4.446 -1.763 -0.504 -0.101 "C3'"  C31 9  
C31 "O3'"  O3*  O 0 1 N N N 67.277 62.874 -4.713 -2.743 -1.481 0.257  "O3'"  C31 10 
C31 "C2'"  C2*  C 0 1 N N R 68.334 64.013 -2.925 -0.778 -0.270 1.069  "C2'"  C31 11 
C31 "O2'"  O2*  O 0 1 N N N 67.604 63.007 -2.251 -1.346 -0.700 2.307  "O2'"  C31 12 
C31 "C1'"  C1*  C 0 1 N N R 69.831 63.886 -2.621 0.421  -1.166 0.669  "C1'"  C31 13 
C31 N1     N1   N 0 1 N N N 70.501 65.128 -2.183 1.659  -0.685 1.287  N1     C31 14 
C31 C2     C2   C 0 1 N N N 71.412 65.736 -3.035 2.057  0.584  1.086  C2     C31 15 
C31 O2     O2   O 0 1 N N N 71.711 65.293 -4.117 1.378  1.323  0.394  O2     C31 16 
C31 N3     N3   N 0 1 N N N 71.974 66.897 -2.561 3.175  1.049  1.641  N3     C31 17 
C31 C4     C4   C 0 1 N N N 71.749 67.502 -1.345 3.933  0.266  2.398  C4     C31 18 
C31 N4     N4   N 0 1 N N N 72.342 68.551 -1.069 5.088  0.757  2.961  N4     C31 19 
C31 C5     C5   C 0 1 N N N 70.815 66.816 -0.507 3.546  -1.070 2.623  C5     C31 20 
C31 C6     C6   C 0 1 N N N 70.233 65.679 -0.944 2.404  -1.527 2.058  C6     C31 21 
C31 "CA'"  CA*  C 0 1 N N N 67.560 63.223 -0.844 -1.948 0.448  2.906  "CA'"  C31 22 
C31 "CB'"  CB*  C 0 1 N N N 66.678 64.263 -0.460 -2.579 0.055  4.244  "CB'"  C31 23 
C31 CC     CC   C 0 1 N N N 66.755 64.279 0.947  -3.224 1.285  4.885  CC     C31 24 
C31 "ND'"  ND*  N 0 1 N N N 66.097 65.372 1.483  -3.829 0.907  6.169  "ND'"  C31 25 
C31 H1P    H1P  H 0 1 N N N 71.184 61.725 -5.978 0.429  0.550  -6.709 H1P    C31 26 
C31 H3P    H3P  H 0 1 N N N 72.920 63.389 -8.468 -2.122 -0.460 -5.467 H3P    C31 27 
C31 "H5'1" 1H5* H 0 0 N N N 69.736 65.421 -5.804 -2.033 -0.081 -2.795 "H5'1" C31 28 
C31 "H5'2" 2H5* H 0 0 N N N 71.270 64.707 -5.560 -0.679 0.901  -2.189 "H5'2" C31 29 
C31 "H4'"  H4*  H 0 1 N N N 69.569 62.473 -5.377 -1.171 -2.038 -1.516 "H4'"  C31 30 
C31 "H3'"  H3*  H 0 1 N N N 67.942 64.854 -4.910 -2.245 0.430  -0.388 "H3'"  C31 31 
C31 HA     HA   H 0 1 N N N 66.406 63.130 -4.434 -3.326 -1.585 -0.506 HA     C31 32 
C31 "H2'"  H2*  H 0 1 N N N 67.970 65.018 -2.609 -0.480 0.777  1.122  "H2'"  C31 33 
C31 "H1'"  H1*  H 0 1 N N N 69.938 63.145 -1.795 0.233  -2.204 0.947  "H1'"  C31 34 
C31 H4N1   1H4N H 0 0 N N N 72.175 68.999 -0.168 5.351  1.677  2.804  H4N1   C31 35 
C31 H4N2   2H4N H 0 0 N N N 73.008 69.040 -1.667 5.639  0.182  3.515  H4N2   C31 36 
C31 H5     H5   H 0 1 N N N 70.571 67.214 0.492  4.151  -1.720 3.238  H5     C31 37 
C31 H6     H6   H 0 1 N N N 69.512 65.168 -0.284 2.086  -2.547 2.216  H6     C31 38 
C31 "HA'1" 1HA* H 0 0 N N N 68.583 63.404 -0.440 -2.719 0.842  2.243  "HA'1" C31 39 
C31 "HA'2" 2HA* H 0 0 N N N 67.313 62.278 -0.307 -1.188 1.212  3.074  "HA'2" C31 40 
C31 "HB'1" 1HB* H 0 0 N N N 65.643 64.156 -0.860 -1.809 -0.338 4.907  "HB'1" C31 41 
C31 "HB'2" 2HB* H 0 0 N N N 66.893 65.246 -0.941 -3.339 -0.707 4.076  "HB'2" C31 42 
C31 HCC1   1HCC H 0 0 N N N 67.813 64.229 1.297  -3.994 1.679  4.222  HCC1   C31 43 
C31 HCC2   2HCC H 0 0 N N N 66.382 63.324 1.385  -2.464 2.048  5.052  HCC2   C31 44 
C31 "HD'1" 1HD* H 0 0 N N N 66.033 66.298 1.061  -4.240 1.745  6.554  "HD'1" C31 45 
C31 "HD'2" 2HD* H 0 0 N N N 66.392 65.907 2.300  -4.592 0.281  5.957  "HD'2" C31 46 
# 
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 
C31 P     O1P    SING N N 1  
C31 P     O2P    DOUB N N 2  
C31 P     O3P    SING N N 3  
C31 P     "O5'"  SING N N 4  
C31 O1P   H1P    SING N N 5  
C31 O3P   H3P    SING N N 6  
C31 "O5'" "C5'"  SING N N 7  
C31 "C5'" "C4'"  SING N N 8  
C31 "C5'" "H5'1" SING N N 9  
C31 "C5'" "H5'2" SING N N 10 
C31 "C4'" "O4'"  SING N N 11 
C31 "C4'" "C3'"  SING N N 12 
C31 "C4'" "H4'"  SING N N 13 
C31 "O4'" "C1'"  SING N N 14 
C31 "C3'" "O3'"  SING N N 15 
C31 "C3'" "C2'"  SING N N 16 
C31 "C3'" "H3'"  SING N N 17 
C31 "O3'" HA     SING N N 18 
C31 "C2'" "O2'"  SING N N 19 
C31 "C2'" "C1'"  SING N N 20 
C31 "C2'" "H2'"  SING N N 21 
C31 "O2'" "CA'"  SING N N 22 
C31 "C1'" N1     SING N N 23 
C31 "C1'" "H1'"  SING N N 24 
C31 N1    C2     SING N N 25 
C31 N1    C6     SING N N 26 
C31 C2    O2     DOUB N N 27 
C31 C2    N3     SING N N 28 
C31 N3    C4     DOUB N N 29 
C31 C4    N4     SING N N 30 
C31 C4    C5     SING N N 31 
C31 N4    H4N1   SING N N 32 
C31 N4    H4N2   SING N N 33 
C31 C5    C6     DOUB N N 34 
C31 C5    H5     SING N N 35 
C31 C6    H6     SING N N 36 
C31 "CA'" "CB'"  SING N N 37 
C31 "CA'" "HA'1" SING N N 38 
C31 "CA'" "HA'2" SING N N 39 
C31 "CB'" CC     SING N N 40 
C31 "CB'" "HB'1" SING N N 41 
C31 "CB'" "HB'2" SING N N 42 
C31 CC    "ND'"  SING N N 43 
C31 CC    HCC1   SING N N 44 
C31 CC    HCC2   SING N N 45 
C31 "ND'" "HD'1" SING N N 46 
C31 "ND'" "HD'2" SING N N 47 
# 
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 
C31 SMILES           ACDLabs              10.04 "O=C1N=C(N)C=CN1C2OC(C(O)C2OCCCN)COP(=O)(O)O"                                                                                                                                              
C31 InChI            InChI                1.02b "InChI=1/C12H21N4O8P/c13-3-1-5-22-10-9(17)7(6-23-25(19,20)21)24-11(10)16-4-2-8(14)15-12(16)18/h2,4,7,9-11,17H,1,3,5-6,13H2,(H2,14,15,18)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1/f/h19-20H,14H2" 
C31 InChIKey         InChI                1.02b XUVXRCKZTRKVOD-DJNMXMOMDP                                                                                                                                                                  
C31 SMILES_CANONICAL CACTVS               3.341 "NCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N"                                                                                                                          
C31 SMILES           CACTVS               3.341 "NCCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N"                                                                                                                                
C31 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCCN"                                                                                                                        
C31 SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)OCCCN"                                                                                                                                          
# 
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 
C31 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-O-(3-aminopropyl)cytidine 5'-(dihydrogen phosphate)
;
C31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-(3-aminopropoxy)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
