data_7QO
#

_chem_comp.id                                   7QO
_chem_comp.name                                 "(2~{S},3~{S},4~{S},5~{R},6~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 N3 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-10-14
_chem_comp.pdbx_modified_date                   2022-04-29
_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                       287.226
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7QO
_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       7VOC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
7QO  C01  C1   C  0  1  N  N  S  -0.412  20.210  -64.915   2.032   0.656   0.559  C01  7QO   1  
7QO  C02  C2   C  0  1  N  N  S   0.250  21.315  -65.758   2.555  -0.513  -0.280  C02  7QO   2  
7QO  C03  C3   C  0  1  N  N  S   1.722  21.538  -65.371   1.780  -1.782   0.088  C03  7QO   3  
7QO  C04  C4   C  0  1  N  N  R   2.500  20.226  -65.226   0.284  -1.535  -0.127  C04  7QO   4  
7QO  C05  C5   C  0  1  N  N  R   1.691  19.206  -64.411  -0.151  -0.326   0.706  C05  7QO   5  
7QO  C11  C6   C  0  1  N  N  N   3.191  17.459  -63.627  -1.972   0.343  -0.762  C11  7QO   6  
7QO  C13  C7   C  0  1  N  N  N   3.447  15.437  -64.739  -4.168   0.485  -0.057  C13  7QO   7  
7QO  C14  C8   C  0  1  N  N  N   2.562  15.857  -65.679  -3.778   0.072   1.233  C14  7QO   8  
7QO  C15  C9   C  0  1  N  N  N   2.000  17.094  -65.571  -2.471  -0.187   1.472  C15  7QO   9  
7QO  C18  C10  C  0  1  N  N  N  -1.780  19.812  -65.501   2.749   1.921   0.160  C18  7QO  10  
7QO  N10  N1   N  0  1  N  N  N   2.314  17.895  -64.558  -1.568  -0.048   0.461  N10  7QO  11  
7QO  N12  N2   N  0  1  N  N  N   3.751  16.233  -63.734  -3.253   0.607  -1.011  N12  7QO  12  
7QO  N16  N3   N  0  1  N  N  N   4.080  14.134  -64.809  -5.489   0.760  -0.326  N16  7QO  13  
7QO  O06  O1   O  0  1  N  N  N   0.378  19.046  -64.891   0.629   0.812   0.335  O06  7QO  14  
7QO  O07  O2   O  0  1  N  N  N  -0.403  22.532  -65.547   3.945  -0.708  -0.014  O07  7QO  15  
7QO  O08  O3   O  0  1  N  N  N   3.707  20.533  -64.580  -0.454  -2.687   0.282  O08  7QO  16  
7QO  O09  O4   O  0  1  N  N  N   2.355  22.354  -66.329   2.210  -2.862  -0.742  O09  7QO  17  
7QO  O17  O5   O  0  1  N  N  N   3.477  18.143  -62.709  -1.150   0.462  -1.655  O17  7QO  18  
7QO  O19  O6   O  0  1  N  N  N  -2.596  20.679  -65.876   2.135   2.826  -0.355  O19  7QO  19  
7QO  O20  O7   O  0  1  N  N  N  -2.123  18.610  -65.626   4.068   2.042   0.378  O20  7QO  20  
7QO  H1   H1   H  0  1  N  N  N  -0.565  20.591  -63.895   2.211   0.454   1.615  H1   7QO  21  
7QO  H2   H2   H  0  1  N  N  N   0.203  21.027  -66.818   2.413  -0.293  -1.339  H2   7QO  22  
7QO  H3   H3   H  0  1  N  N  N   1.737  22.045  -64.395   1.962  -2.029   1.134  H3   7QO  23  
7QO  H4   H4   H  0  1  N  N  N   2.689  19.811  -66.227   0.096  -1.337  -1.183  H4   7QO  24  
7QO  H5   H5   H  0  1  N  N  N   1.689  19.509  -63.354  -0.000  -0.541   1.764  H5   7QO  25  
7QO  H6   H6   H  0  1  N  N  N   2.305  15.214  -66.508  -4.510  -0.031   2.020  H6   7QO  26  
7QO  H7   H7   H  0  1  N  N  N   1.292  17.427  -66.316  -2.148  -0.504   2.453  H7   7QO  27  
7QO  H8   H8   H  0  1  N  N  N   4.732  13.856  -64.103  -5.754   1.043  -1.215  H8   7QO  28  
7QO  H9   H9   H  0  1  N  N  N   3.864  13.513  -65.563  -6.155   0.670   0.373  H9   7QO  29  
7QO  H10  H10  H  0  1  N  N  N  -1.343  22.396  -65.573   4.497   0.058  -0.225  H10  7QO  30  
7QO  H11  H11  H  0  1  N  N  N   4.219  19.740  -64.472  -0.226  -3.493  -0.202  H11  7QO  31  
7QO  H12  H12  H  0  1  N  N  N   3.263  22.487  -66.083   3.151  -3.070  -0.661  H12  7QO  32  
7QO  H13  H13  H  0  1  N  N  N  -2.993  18.566  -66.006   4.483   2.872   0.105  H13  7QO  33  
#   #
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
7QO  O09  C03  SING  N  N   1  
7QO  O19  C18  DOUB  N  N   2  
7QO  C02  O07  SING  N  N   3  
7QO  C02  C03  SING  N  N   4  
7QO  C02  C01  SING  N  N   5  
7QO  C14  C15  DOUB  N  N   6  
7QO  C14  C13  SING  N  N   7  
7QO  O20  C18  SING  N  N   8  
7QO  C15  N10  SING  N  N   9  
7QO  C18  C01  SING  N  N  10  
7QO  C03  C04  SING  N  N  11  
7QO  C04  O08  SING  N  N  12  
7QO  C04  C05  SING  N  N  13  
7QO  C01  O06  SING  N  N  14  
7QO  O06  C05  SING  N  N  15  
7QO  N16  C13  SING  N  N  16  
7QO  C13  N12  DOUB  N  N  17  
7QO  N10  C05  SING  N  N  18  
7QO  N10  C11  SING  N  N  19  
7QO  N12  C11  SING  N  N  20  
7QO  C11  O17  DOUB  N  N  21  
7QO  C01  H1   SING  N  N  22  
7QO  C02  H2   SING  N  N  23  
7QO  C03  H3   SING  N  N  24  
7QO  C04  H4   SING  N  N  25  
7QO  C05  H5   SING  N  N  26  
7QO  C14  H6   SING  N  N  27  
7QO  C15  H7   SING  N  N  28  
7QO  N16  H8   SING  N  N  29  
7QO  N16  H9   SING  N  N  30  
7QO  O07  H10  SING  N  N  31  
7QO  O08  H11  SING  N  N  32  
7QO  O09  H12  SING  N  N  33  
7QO  O20  H13  SING  N  N  34  
#   #
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
7QO  InChI             InChI                 1.03   "InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/t4-,5-,6+,7-,8+/m0/s1"  
7QO  InChIKey          InChI                 1.03   CHKIQPXDGYGCHW-YOWKYNACSA-N  
7QO  SMILES_CANONICAL  CACTVS                3.385  "NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O"  
7QO  SMILES            CACTVS                3.385  "NC1=NC(=O)N(C=C1)[CH]2O[CH]([CH](O)[CH](O)[CH]2O)C(O)=O"  
7QO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O"  
7QO  SMILES            "OpenEye OEToolkits"  2.0.7  "C1=CN(C(=O)N=C1N)C2C(C(C(C(O2)C(=O)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          7QO
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{S},4~{S},5~{R},6~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7QO  "Create component"  2021-10-14  PDBJ  
7QO  "Initial release"   2022-05-04  RCSB  
##
