data_DCM
# 
_chem_comp.id                                    DCM 
_chem_comp.name                                  "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N3 O7 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                        307.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCM 
_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        1B5D 
_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 
DCM N1     N1   N 0 1 N N N 17.665 5.461  24.858 -0.267 -0.584 2.528  N1     DCM 1  
DCM C2     C2   C 0 1 N N N 17.107 6.326  23.894 0.270  0.648  2.563  C2     DCM 2  
DCM N3     N3   N 0 1 N N N 17.810 7.394  23.486 1.037  1.035  3.581  N3     DCM 3  
DCM C4     C4   C 0 1 N N N 18.986 7.689  24.058 1.291  0.212  4.589  C4     DCM 4  
DCM C5     C5   C 0 1 N N N 19.565 6.853  25.064 0.746  -1.088 4.580  C5     DCM 5  
DCM C6     C6   C 0 1 N N N 18.878 5.758  25.426 -0.035 -1.465 3.541  C6     DCM 6  
DCM O2     O2   O 0 1 N N N 15.969 6.086  23.460 0.052  1.424  1.647  O2     DCM 7  
DCM N4     N4   N 0 1 N N N 19.604 8.812  23.685 2.085  0.622  5.635  N4     DCM 8  
DCM "C1'"  C1*  C 0 1 N N R 16.828 4.369  25.392 -1.106 -0.981 1.395  "C1'"  DCM 9  
DCM "C2'"  C2*  C 0 1 N N N 16.506 3.269  24.383 -2.322 -0.040 1.288  "C2'"  DCM 10 
DCM "C3'"  C3*  C 0 1 N N S 16.218 2.103  25.320 -2.206 0.569  -0.129 "C3'"  DCM 11 
DCM "C4'"  C4*  C 0 1 N N R 17.265 2.296  26.412 -1.300 -0.459 -0.852 "C4'"  DCM 12 
DCM "O4'"  O4*  O 0 1 N N N 17.522 3.731  26.451 -0.363 -0.863 0.171  "O4'"  DCM 13 
DCM "O3'"  O3*  O 0 1 N N N 14.918 2.209  25.883 -3.488 0.649  -0.756 "O3'"  DCM 14 
DCM "C5'"  C5*  C 0 1 N N N 18.568 1.552  26.196 -0.571 0.196  -2.027 "C5'"  DCM 15 
DCM "O5'"  O5*  O 0 1 N N N 18.420 0.159  26.583 0.255  -0.772 -2.674 "O5'"  DCM 16 
DCM P      P    P 0 1 N N N 19.099 -1.021 25.745 0.987  -0.017 -3.894 P      DCM 17 
DCM O1P    O1P  O 0 1 N N N 18.469 -0.811 24.412 1.802  1.099  -3.365 O1P    DCM 18 
DCM O2P    O2P  O 0 1 N N N 20.543 -0.660 25.874 1.941  -1.055 -4.672 O2P    DCM 19 
DCM O3P    O3P  O 0 1 N N N 18.611 -2.167 26.561 -0.119 0.560  -4.910 O3P    DCM 20 
DCM H5     H5   H 0 1 N N N 20.532 7.050  25.556 0.943  -1.771 5.394  H5     DCM 21 
DCM H6     H6   H 0 1 N N N 19.313 5.098  26.195 -0.467 -2.454 3.514  H6     DCM 22 
DCM HN41   1HN4 H 0 0 N N N 20.498 9.036  24.120 2.461  1.516  5.636  HN41   DCM 23 
DCM HN42   2HN4 H 0 0 N N N 18.967 9.599  23.807 2.265  0.019  6.373  HN42   DCM 24 
DCM "H1'"  H1*  H 0 1 N N N 15.873 4.854  25.703 -1.444 -2.009 1.526  "H1'"  DCM 25 
DCM "H2'1" 1H2* H 0 0 N N N 15.700 3.508  23.650 -3.250 -0.602 1.387  "H2'1" DCM 26 
DCM "H2'2" 2H2* H 0 0 N N N 17.285 3.082  23.608 -2.266 0.742  2.046  "H2'2" DCM 27 
DCM "H3'"  H3*  H 0 1 N N N 16.258 1.112  24.810 -1.731 1.549  -0.094 "H3'"  DCM 28 
DCM "H4'"  H4*  H 0 1 N N N 16.865 1.876  27.364 -1.885 -1.313 -1.193 "H4'"  DCM 29 
DCM "HO3'" *HO3 H 0 0 N N N 14.738 1.481  26.467 -4.031 1.232  -0.207 "HO3'" DCM 30 
DCM "H5'1" 1H5* H 0 0 N N N 18.939 1.656  25.149 -1.302 0.583  -2.737 "H5'1" DCM 31 
DCM "H5'2" 2H5* H 0 0 N N N 19.420 2.042  26.722 0.046  1.015  -1.659 "H5'2" DCM 32 
DCM HOP2   2HOP H 0 0 N N N 20.946 -1.361 25.376 2.359  -0.564 -5.392 HOP2   DCM 33 
DCM HOP3   3HOP H 0 0 N N N 19.014 -2.868 26.063 -0.626 -0.198 -5.231 HOP3   DCM 34 
# 
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 
DCM N1    C2     SING N N 1  
DCM N1    C6     SING N N 2  
DCM N1    "C1'"  SING N N 3  
DCM C2    N3     SING N N 4  
DCM C2    O2     DOUB N N 5  
DCM N3    C4     DOUB N N 6  
DCM C4    C5     SING N N 7  
DCM C4    N4     SING N N 8  
DCM C5    C6     DOUB N N 9  
DCM C5    H5     SING N N 10 
DCM C6    H6     SING N N 11 
DCM N4    HN41   SING N N 12 
DCM N4    HN42   SING N N 13 
DCM "C1'" "C2'"  SING N N 14 
DCM "C1'" "O4'"  SING N N 15 
DCM "C1'" "H1'"  SING N N 16 
DCM "C2'" "C3'"  SING N N 17 
DCM "C2'" "H2'1" SING N N 18 
DCM "C2'" "H2'2" SING N N 19 
DCM "C3'" "C4'"  SING N N 20 
DCM "C3'" "O3'"  SING N N 21 
DCM "C3'" "H3'"  SING N N 22 
DCM "C4'" "O4'"  SING N N 23 
DCM "C4'" "C5'"  SING N N 24 
DCM "C4'" "H4'"  SING N N 25 
DCM "O3'" "HO3'" SING N N 26 
DCM "C5'" "O5'"  SING N N 27 
DCM "C5'" "H5'1" SING N N 28 
DCM "C5'" "H5'2" SING N N 29 
DCM "O5'" P      SING N N 30 
DCM P     O1P    DOUB N N 31 
DCM P     O2P    SING N N 32 
DCM P     O3P    SING N N 33 
DCM O2P   HOP2   SING N N 34 
DCM O3P   HOP3   SING N N 35 
# 
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 
DCM SMILES           ACDLabs              10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O                                                                                                                    
DCM InChI            InChI                1.02b InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16H,10H2 
DCM InChIKey         InChI                1.02b NCMVOABPESMRCP-GIJVBYFEDU                                                                                                                                 
DCM SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2                                                                                                   
DCM SMILES           CACTVS               3.341 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2                                                                                                       
DCM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O                                                                                                       
DCM SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=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 
DCM "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-5'-cytidylic acid
;
DCM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
