data_CTN
#

_chem_comp.id                                   CTN
_chem_comp.name                                 "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H13 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        CYTIDINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-05-20
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       243.217
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CTN
_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       1UEJ
_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
CTN  "O5'"   O5*   O  0  1  N  N  N  30.431  23.205   3.011  -3.369   2.603  -0.738  "O5'"   CTN   1  
CTN  "C5'"   C5*   C  0  1  N  N  N  30.158  24.290   3.863  -3.251   1.561   0.232  "C5'"   CTN   2  
CTN  "C4'"   C4*   C  0  1  N  N  R  30.662  25.563   3.304  -2.460   0.395  -0.365  "C4'"   CTN   3  
CTN  "O4'"   O4*   O  0  1  N  N  N  30.296  25.803   1.927  -1.093   0.789  -0.612  "O4'"   CTN   4  
CTN  "C1'"   C1*   C  0  1  N  N  R  30.170  27.182   1.739  -0.348  -0.446  -0.687  "C1'"   CTN   5  
CTN  N1      N1    N  0  1  Y  N  N  29.398  27.505   0.495   1.075  -0.199  -0.446  N1      CTN   6  
CTN  C6      C6    C  0  1  Y  N  N  28.172  26.889   0.173   2.003  -0.659  -1.333  C6      CTN   7  
CTN  C5      C5    C  0  1  Y  N  N  27.438  27.184  -0.983   3.315  -0.419  -1.102  C5      CTN   8  
CTN  C4      C4    C  0  1  Y  N  N  27.994  28.157  -1.837   3.686   0.292   0.058  C4      CTN   9  
CTN  N3      N3    N  0  1  Y  N  N  29.203  28.774  -1.536   2.748   0.720   0.893  N3      CTN  10  
CTN  C2      C2    C  0  1  Y  N  N  29.882  28.463  -0.410   1.461   0.481   0.649  C2      CTN  11  
CTN  O2      O2    O  0  1  N  N  N  30.958  29.079  -0.233   0.617   0.886   1.432  O2      CTN  12  
CTN  N4      N4    N  0  1  N  N  N  27.381  28.523  -2.967   5.013   0.545   0.320  N4      CTN  13  
CTN  "C2'"   C2*   C  0  1  N  N  R  29.506  27.698   2.996  -0.937  -1.334   0.432  "C2'"   CTN  14  
CTN  "O2'"   O2*   O  0  1  N  N  N  29.940  29.026   3.277  -1.002  -2.699   0.014  "O2'"   CTN  15  
CTN  "C3'"   C3*   C  0  1  N  N  S  29.853  26.644   4.045  -2.359  -0.765   0.650  "C3'"   CTN  16  
CTN  "O3'"   O3*   O  0  1  N  N  N  30.712  27.122   5.065  -3.345  -1.761   0.372  "O3'"   CTN  17  
CTN  "H5'"   H5*   H  0  1  N  N  N  30.107  22.387   3.370  -3.873   3.316  -0.323  "H5'"   CTN  18  
CTN  "H5'1"  1H5*  H  0  0  N  N  N  30.555  24.111   4.890  -4.245   1.216   0.519  "H5'1"  CTN  19  
CTN  "H5'2"  2H5*  H  0  0  N  N  N  29.072  24.354   4.105  -2.730   1.940   1.112  "H5'2"  CTN  20  
CTN  "H4'"   H4*   H  0  1  N  N  N  31.773  25.556   3.397  -2.929   0.052  -1.287  "H4'"   CTN  21  
CTN  "H1'"   H1*   H  0  1  N  N  N  31.158  27.674   1.583  -0.492  -0.917  -1.660  "H1'"   CTN  22  
CTN  H6      H6    H  0  1  N  N  N  27.764  26.133   0.865   1.694  -1.205  -2.212  H6      CTN  23  
CTN  H5      H5    H  0  1  N  N  N  26.482  26.682  -1.207   4.067  -0.774  -1.791  H5      CTN  24  
CTN  HN41    1HN4  H  0  0  N  N  N  26.434  28.817  -2.730   5.265   1.038   1.116  HN41    CTN  25  
CTN  HN42    2HN4  H  0  0  N  N  N  27.784  29.227  -3.585   5.697   0.227  -0.291  HN42    CTN  26  
CTN  "H2'"   H2*   H  0  1  N  N  N  28.399  27.812   2.936  -0.344  -1.241   1.342  "H2'"   CTN  27  
CTN  H1      H1    H  0  1  N  N  N  29.523  29.350   4.067  -1.432  -3.189   0.728  H1      CTN  28  
CTN  "H3'"   H3*   H  0  1  N  N  N  28.902  26.302   4.516  -2.470  -0.393   1.669  "H3'"   CTN  29  
CTN  H2      H2    H  0  1  N  N  N  30.213  27.789   5.522  -4.208  -1.334   0.465  H2      CTN  30  
#   #
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
CTN  "O5'"  "C5'"   SING  N  N   1  
CTN  "O5'"  "H5'"   SING  N  N   2  
CTN  "C5'"  "C4'"   SING  N  N   3  
CTN  "C5'"  "H5'1"  SING  N  N   4  
CTN  "C5'"  "H5'2"  SING  N  N   5  
CTN  "C4'"  "O4'"   SING  N  N   6  
CTN  "C4'"  "C3'"   SING  N  N   7  
CTN  "C4'"  "H4'"   SING  N  N   8  
CTN  "O4'"  "C1'"   SING  N  N   9  
CTN  "C1'"  N1      SING  N  N  10  
CTN  "C1'"  "C2'"   SING  N  N  11  
CTN  "C1'"  "H1'"   SING  N  N  12  
CTN  N1     C6      SING  Y  N  13  
CTN  N1     C2      SING  Y  N  14  
CTN  C6     C5      DOUB  Y  N  15  
CTN  C6     H6      SING  N  N  16  
CTN  C5     C4      SING  Y  N  17  
CTN  C5     H5      SING  N  N  18  
CTN  C4     N3      DOUB  Y  N  19  
CTN  C4     N4      SING  N  N  20  
CTN  N3     C2      SING  Y  N  21  
CTN  C2     O2      DOUB  N  N  22  
CTN  N4     HN41    SING  N  N  23  
CTN  N4     HN42    SING  N  N  24  
CTN  "C2'"  "O2'"   SING  N  N  25  
CTN  "C2'"  "C3'"   SING  N  N  26  
CTN  "C2'"  "H2'"   SING  N  N  27  
CTN  "O2'"  H1      SING  N  N  28  
CTN  "C3'"  "O3'"   SING  N  N  29  
CTN  "C3'"  "H3'"   SING  N  N  30  
CTN  "O3'"  H2      SING  N  N  31  
#   #
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
CTN  SMILES            ACDLabs               10.04  "O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO"  
CTN  SMILES_CANONICAL  CACTVS                3.341  "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O"  
CTN  SMILES            CACTVS                3.341  "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O"  
CTN  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)O"  
CTN  SMILES            "OpenEye OEToolkits"  1.5.0  "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O"  
CTN  InChI             InChI                 1.03   "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1"  
CTN  InChIKey          InChI                 1.03   UHDGCWIWMRVCDJ-XVFCMESISA-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
CTN  "SYSTEMATIC NAME"  ACDLabs               10.04  cytidine  
CTN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CTN  "Create component"   2003-05-20  RCSB  
CTN  "Modify descriptor"  2011-06-04  RCSB  
CTN  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CTN
_pdbx_chem_comp_synonyms.name        CYTIDINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
