data_C42
# 
_chem_comp.id                                    C42 
_chem_comp.name                                  "3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H15 N4 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               DC 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1998-01-28 
_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                        306.212 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C42 
_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        363D 
_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 
C42 N1     N1   N 0 1 N N N 9.331  17.788 58.398 0.319  0.466  2.541  N1     C42 1  
C42 C2     C2   C 0 1 N N N 10.155 16.719 58.712 -0.401 -0.668 2.611  C2     C42 2  
C42 N3     N3   N 0 1 N N N 9.692  15.459 58.595 -1.172 -0.928 3.665  N3     C42 3  
C42 C4     C4   C 0 1 N N N 8.457  15.258 58.191 -1.259 -0.067 4.670  C4     C42 4  
C42 C5     C5   C 0 1 N N N 7.582  16.337 57.840 -0.521 1.133  4.625  C5     C42 5  
C42 C6     C6   C 0 1 N N N 8.057  17.577 57.967 0.262  1.381  3.549  C6     C42 6  
C42 O2     O2   O 0 1 N N N 11.310 16.958 59.086 -0.338 -1.476 1.699  O2     C42 7  
C42 N4     N4   N 0 1 N N N 8.045  14.012 58.130 -2.063 -0.344 5.751  N4     C42 8  
C42 "C1'"  C1*  C 0 1 N N R 9.884  19.142 58.543 1.163  0.722  1.372  "C1'"  C42 9  
C42 "C2'"  C2*  C 0 1 N N N 10.703 19.543 57.305 2.230  -0.385 1.226  "C2'"  C42 10 
C42 "C3'"  C3*  C 0 1 N N S 9.592  20.073 56.417 2.351  -0.592 -0.299 "C3'"  C42 11 
C42 "C4'"  C4*  C 0 1 N N S 8.817  20.911 57.449 1.342  0.412  -0.899 "C4'"  C42 12 
C42 "O4'"  O4*  O 0 1 N N N 8.794  20.068 58.625 0.383  0.644  0.158  "O4'"  C42 13 
C42 "C5'"  C5*  C 0 1 N N N 7.387  21.278 57.135 0.648  -0.185 -2.124 "C5'"  C42 14 
C42 "O5'"  O5*  O 0 1 N N N 6.644  20.093 56.786 -0.329 0.734  -2.614 "O5'"  C42 15 
C42 P      P    P 0 1 N N N 5.078  20.134 56.514 -1.016 0.045  -3.896 P      C42 16 
C42 O1P    O1P  O 0 1 N N N 4.660  18.782 56.059 -2.134 1.032  -4.502 O1P    C42 17 
C42 O2P    O2P  O 0 1 N N N 4.450  20.513 57.960 -1.651 -1.229 -3.490 O2P    C42 18 
C42 O3P    O3P  O 0 1 N Y N 4.792  21.304 55.640 0.104  -0.246 -5.014 O3P    C42 19 
C42 N      N    N 0 1 N N N 10.131 20.835 55.301 3.714  -0.287 -0.754 N      C42 20 
C42 H5     H5   H 0 1 N N N 6.595  16.157 57.493 -0.581 1.844  5.436  H5     C42 21 
C42 H6     H6   H 0 1 N N N 7.437  18.405 57.730 0.837  2.293  3.491  H6     C42 22 
C42 H4N1   1H4N H 0 0 N N N 8.660  13.272 58.384 -2.570 -1.171 5.779  H4N1   C42 23 
C42 H4N2   2H4N H 0 0 N N N 7.118  13.809 57.830 -2.124 0.286  6.485  H4N2   C42 24 
C42 "H1'"  H1*  H 0 1 N N N 10.523 19.157 59.438 1.640  1.698  1.455  "H1'"  C42 25 
C42 "H2'1" 1H2* H 0 0 N N N 11.210 18.678 56.853 1.896  -1.303 1.711  "H2'1" C42 26 
C42 "H2'2" 2H2* H 0 0 N N N 11.520 20.253 57.499 3.182  -0.056 1.643  "H2'2" C42 27 
C42 "H3'"  H3*  H 0 1 N N N 8.968  19.324 55.908 2.079  -1.613 -0.569 "H3'"  C42 28 
C42 "H4'"  H4*  H 0 1 N N N 9.323  21.885 57.522 1.847  1.340  -1.164 "H4'"  C42 29 
C42 "H5'1" 1H5* H 0 0 N N N 7.368  21.983 56.291 1.387  -0.378 -2.902 "H5'1" C42 30 
C42 "H5'2" 2H5* H 0 0 N N N 6.930  21.746 58.019 0.160  -1.119 -1.846 "H5'2" C42 31 
C42 H1P    H1P  H 0 1 N N N 3.724  18.807 55.897 -2.520 0.582  -5.266 H1P    C42 32 
C42 H3P    H3P  H 0 1 N N N 3.856  21.329 55.478 0.492  0.607  -5.250 H3P    C42 33 
C42 HN1    1HN  H 0 1 N N N 9.356  21.218 54.740 4.325  -0.953 -0.307 HN1    C42 34 
C42 HN2    2HN  H 0 1 N N N 10.709 21.608 55.660 3.741  -0.487 -1.743 HN2    C42 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 
C42 N1    C2     SING N N 1  
C42 N1    C6     SING N N 2  
C42 N1    "C1'"  SING N N 3  
C42 C2    N3     SING N N 4  
C42 C2    O2     DOUB N N 5  
C42 N3    C4     DOUB N N 6  
C42 C4    C5     SING N N 7  
C42 C4    N4     SING N N 8  
C42 C5    C6     DOUB N N 9  
C42 C5    H5     SING N N 10 
C42 C6    H6     SING N N 11 
C42 N4    H4N1   SING N N 12 
C42 N4    H4N2   SING N N 13 
C42 "C1'" "C2'"  SING N N 14 
C42 "C1'" "O4'"  SING N N 15 
C42 "C1'" "H1'"  SING N N 16 
C42 "C2'" "C3'"  SING N N 17 
C42 "C2'" "H2'1" SING N N 18 
C42 "C2'" "H2'2" SING N N 19 
C42 "C3'" "C4'"  SING N N 20 
C42 "C3'" N      SING N N 21 
C42 "C3'" "H3'"  SING N N 22 
C42 "C4'" "O4'"  SING N N 23 
C42 "C4'" "C5'"  SING N N 24 
C42 "C4'" "H4'"  SING N N 25 
C42 "C5'" "O5'"  SING N N 26 
C42 "C5'" "H5'1" SING N N 27 
C42 "C5'" "H5'2" SING N N 28 
C42 "O5'" P      SING N N 29 
C42 P     O1P    SING N N 30 
C42 P     O2P    DOUB N N 31 
C42 P     O3P    SING N N 32 
C42 O1P   H1P    SING N N 33 
C42 O3P   H3P    SING N N 34 
C42 N     HN1    SING N N 35 
C42 N     HN2    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 
C42 SMILES           ACDLabs              10.04 "O=C1N=C(N)C=CN1C2OC(C(N)C2)COP(=O)(O)O"                                                                                                                     
C42 InChI            InChI                1.02b "InChI=1/C9H15N4O6P/c10-5-3-8(13-2-1-7(11)12-9(13)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8H,3-4,10H2,(H2,11,12,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16H,11H2" 
C42 InChIKey         InChI                1.02b DLMWQJIDSZFHEV-VMPMHWPMDK                                                                                                                                    
C42 SMILES_CANONICAL CACTVS               3.341 "N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N"                                                                                                       
C42 SMILES           CACTVS               3.341 "N[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N"                                                                                                            
C42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)N"                                                                                                        
C42 SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)N"                                                                                                                     
# 
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 
C42 "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-amino-2',3'-dideoxycytidine 5'-(dihydrogen phosphate)
;
C42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R)-3-amino-5-(4-amino-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
