data_SGV
#

_chem_comp.id                                   SGV
_chem_comp.name                                 SANGIVAMYCIN
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C12 H15 N5 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-07-27
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       309.278
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SGV
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       3NYN
_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
SGV  N1      N1      N  0  1  Y  N  N  -48.594  54.141  -40.861   3.476  -2.207  -0.433  N1      SGV   1  
SGV  C2      C2      C  0  1  Y  N  N  -47.388  54.624  -41.215   2.347  -2.860  -0.639  C2      SGV   2  
SGV  N3      N3      N  0  1  Y  N  N  -47.242  55.584  -42.150   1.170  -2.273  -0.606  N3      SGV   3  
SGV  C4      C4      C  0  1  Y  N  N  -48.312  56.121  -42.792   1.067  -0.968  -0.357  C4      SGV   4  
SGV  C5      C5      C  0  1  Y  N  N  -49.657  55.647  -42.459   2.243  -0.234  -0.132  C5      SGV   5  
SGV  C6      C6      C  0  1  Y  N  N  -49.737  54.594  -41.425   3.474  -0.901  -0.178  C6      SGV   6  
SGV  N6      N6      N  0  1  N  N  N  -50.930  54.099  -41.055   4.658  -0.218   0.038  N6      SGV   7  
SGV  C7      C7      C  0  1  Y  N  N  -50.516  56.339  -43.232   1.817   1.153   0.109  C7      SGV   8  
SGV  C8      C8      C  0  1  Y  N  N  -49.785  57.184  -43.994   0.457   1.157   0.016  C8      SGV   9  
SGV  N9      N9      N  0  1  Y  N  N  -48.480  57.051  -43.724   0.014  -0.096  -0.260  N9      SGV  10  
SGV  "C1'"   "C1'"   C  0  1  N  N  R  -47.398  57.804  -44.373  -1.393  -0.466  -0.430  "C1'"   SGV  11  
SGV  C10     C10     C  0  1  N  N  N  -52.002  56.218  -43.265   2.685   2.305   0.395  C10     SGV  12  
SGV  N11     N11     N  0  1  N  N  N  -52.725  57.258  -43.678   2.345   3.531  -0.049  N11     SGV  13  
SGV  O12     O12     O  0  1  N  N  N  -52.530  55.173  -42.917   3.710   2.151   1.032  O12     SGV  14  
SGV  "C2'"   "C2'"   C  0  1  N  N  R  -47.086  56.970  -45.604  -1.982  -1.000   0.901  "C2'"   SGV  15  
SGV  "O2'"   "O2'"   O  0  1  N  N  N  -45.680  56.905  -45.818  -1.734  -2.400   1.043  "O2'"   SGV  16  
SGV  "C3'"   "C3'"   C  0  1  N  N  S  -47.803  57.694  -46.721  -3.494  -0.722   0.721  "C3'"   SGV  17  
SGV  "O3'"   "O3'"   O  0  1  N  N  N  -47.128  57.540  -47.975  -4.170  -1.901   0.278  "O3'"   SGV  18  
SGV  "C4'"   "C4'"   C  0  1  N  N  R  -47.840  59.145  -46.247  -3.551   0.372  -0.362  "C4'"   SGV  19  
SGV  "O4'"   "O4'"   O  0  1  N  N  N  -47.841  59.089  -44.816  -2.196   0.702  -0.708  "O4'"   SGV  20  
SGV  "C5'"   "C5'"   C  0  1  N  N  N  -49.019  59.977  -46.752  -4.265   1.610   0.185  "C5'"   SGV  21  
SGV  "O5'"   "O5'"   O  0  1  N  N  N  -50.235  59.223  -46.792  -4.416   2.573  -0.859  "O5'"   SGV  22  
SGV  H2      H2      H  0  1  N  N  N  -46.506  54.228  -40.733   2.392  -3.919  -0.844  H2      SGV  23  
SGV  HN6     HN6     H  0  1  N  N  N  -50.798  53.401  -40.351   5.481  -0.710   0.188  HN6     SGV  24  
SGV  HN6A    HN6A    H  0  0  N  N  N  -51.498  54.837  -40.691   4.666   0.752   0.038  HN6A    SGV  25  
SGV  H8      H8      H  0  1  N  N  N  -50.196  57.870  -44.719  -0.173   2.026   0.142  H8      SGV  26  
SGV  "H1'"   "H1'"   H  0  1  N  N  N  -46.551  57.968  -43.690  -1.502  -1.206  -1.222  "H1'"   SGV  27  
SGV  HN11    HN11    H  0  0  N  N  N  -53.722  57.193  -43.708   1.528   3.654  -0.558  HN11    SGV  28  
SGV  HN1A    HN1A    H  0  0  N  N  N  -52.270  58.103  -43.958   2.918   4.291   0.139  HN1A    SGV  29  
SGV  "H2'"   "H2'"   H  0  1  N  N  N  -47.414  55.923  -45.520  -1.583  -0.448   1.752  "H2'"   SGV  30  
SGV  "HO2'"  "HO2'"  H  0  0  N  N  N  -45.501  56.381  -46.590  -2.083  -2.780   1.860  "HO2'"  SGV  31  
SGV  "H3'"   "H3'"   H  0  1  N  N  N  -48.811  57.296  -46.911  -3.929  -0.362   1.654  "H3'"   SGV  32  
SGV  "HO3'"  "HO3'"  H  0  0  N  N  N  -47.605  58.006  -48.651  -5.121  -1.783   0.149  "HO3'"  SGV  33  
SGV  "H4'"   "H4'"   H  0  1  N  N  N  -46.966  59.665  -46.666  -4.077  -0.003  -1.240  "H4'"   SGV  34  
SGV  "H5'"   "H5'"   H  0  1  N  N  N  -49.159  60.833  -46.075  -5.247   1.326   0.563  "H5'"   SGV  35  
SGV  "H5'A"  "H5'A"  H  0  0  N  N  N  -48.790  60.327  -47.769  -3.675   2.041   0.994  "H5'A"  SGV  36  
SGV  "HO5'"  "HO5'"  H  0  0  N  N  N  -50.940  59.775  -47.110  -4.861   3.386  -0.583  "HO5'"  SGV  37  
#   #
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
SGV  N1     C2      DOUB  Y  N   1  
SGV  N1     C6      SING  Y  N   2  
SGV  C2     N3      SING  Y  N   3  
SGV  N3     C4      DOUB  Y  N   4  
SGV  C4     C5      SING  Y  N   5  
SGV  C4     N9      SING  Y  N   6  
SGV  C5     C6      DOUB  Y  N   7  
SGV  C5     C7      SING  Y  N   8  
SGV  C6     N6      SING  N  N   9  
SGV  C7     C8      DOUB  Y  N  10  
SGV  C7     C10     SING  N  N  11  
SGV  C8     N9      SING  Y  N  12  
SGV  N9     "C1'"   SING  N  N  13  
SGV  "C1'"  "C2'"   SING  N  N  14  
SGV  "C1'"  "O4'"   SING  N  N  15  
SGV  C10    N11     SING  N  N  16  
SGV  C10    O12     DOUB  N  N  17  
SGV  "C2'"  "O2'"   SING  N  N  18  
SGV  "C2'"  "C3'"   SING  N  N  19  
SGV  "C3'"  "O3'"   SING  N  N  20  
SGV  "C3'"  "C4'"   SING  N  N  21  
SGV  "C4'"  "O4'"   SING  N  N  22  
SGV  "C4'"  "C5'"   SING  N  N  23  
SGV  "C5'"  "O5'"   SING  N  N  24  
SGV  C2     H2      SING  N  N  25  
SGV  N6     HN6     SING  N  N  26  
SGV  N6     HN6A    SING  N  N  27  
SGV  C8     H8      SING  N  N  28  
SGV  "C1'"  "H1'"   SING  N  N  29  
SGV  N11    HN11    SING  N  N  30  
SGV  N11    HN1A    SING  N  N  31  
SGV  "C2'"  "H2'"   SING  N  N  32  
SGV  "O2'"  "HO2'"  SING  N  N  33  
SGV  "C3'"  "H3'"   SING  N  N  34  
SGV  "O3'"  "HO3'"  SING  N  N  35  
SGV  "C4'"  "H4'"   SING  N  N  36  
SGV  "C5'"  "H5'"   SING  N  N  37  
SGV  "C5'"  "H5'A"  SING  N  N  38  
SGV  "O5'"  "HO5'"  SING  N  N  39  
#   #
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
SGV  SMILES            ACDLabs               12.01  "O=C(c2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N)N"  
SGV  SMILES_CANONICAL  CACTVS                3.370  "NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13"  
SGV  SMILES            CACTVS                3.370  "NC(=O)c1cn([CH]2O[CH](CO)[CH](O)[CH]2O)c3ncnc(N)c13"  
SGV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N"  
SGV  SMILES            "OpenEye OEToolkits"  1.7.0  "c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C(=O)N"  
SGV  InChI             InChI                 1.03   "InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1"  
SGV  InChIKey          InChI                 1.03   OBZJZDHRXBKKTJ-JTFADIMSSA-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
SGV  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide"  
SGV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "4-azanyl-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SGV  "Create component"      2010-07-27  RCSB  
SGV  "Modify aromatic_flag"  2011-06-04  RCSB  
SGV  "Modify descriptor"     2011-06-04  RCSB  
SGV  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SGV
_pdbx_chem_comp_synonyms.name        "4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
