data_6RH
#

_chem_comp.id                                   6RH
_chem_comp.name                                 "4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H13 N4 O4 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "9-(4-(phosphonobutil)hypoxanthine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-02
_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                       272.198
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ?
_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       5KAP
_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
6RH  C11  C1   C  0  1  N  N  N  -20.269  63.341  4.122  -0.297  -0.824  -1.015  C11  564   1  
6RH  C13  C2   C  0  1  N  N  N  -18.047  63.094  5.341   2.071  -0.343  -0.378  C13  564   2  
6RH  C14  C3   C  0  1  N  N  N  -17.330  64.423  5.109   3.006   0.011   0.780  C14  564   3  
6RH  C12  C4   C  0  1  N  N  N  -19.558  63.275  5.473   0.638  -0.470   0.144  C12  564   4  
6RH  O01  O1   O  0  1  N  N  N  -25.809  65.066  5.444  -5.891  -0.137   0.834  O01  564   5  
6RH  C02  C5   C  0  1  N  N  N  -24.951  64.253  5.533  -4.847   0.325   0.406  C02  564   6  
6RH  N03  N1   N  0  1  N  N  N  -25.182  63.047  6.274  -4.720   1.651   0.173  N03  564   7  
6RH  C04  C6   C  0  1  N  N  N  -24.129  62.057  6.378  -3.554   2.155  -0.304  C04  564   8  
6RH  N05  N2   N  0  1  N  N  N  -22.834  62.288  5.729  -2.521   1.399  -0.554  N05  564   9  
6RH  C06  C7   C  0  1  Y  N  N  -22.598  63.538  4.960  -2.564   0.075  -0.350  C06  564  10  
6RH  C07  C8   C  0  1  Y  N  N  -23.600  64.488  4.857  -3.733  -0.511   0.146  C07  564  11  
6RH  N08  N3   N  0  1  Y  N  N  -23.109  65.491  4.119  -3.503  -1.840   0.254  N08  564  12  
6RH  C09  C9   C  0  1  Y  N  N  -21.866  65.193  3.774  -2.289  -2.100  -0.137  C09  564  13  
6RH  N10  N4   N  0  1  Y  N  N  -21.548  64.012  4.278  -1.669  -0.947  -0.515  N10  564  14  
6RH  P15  P1   P  0  1  N  N  N  -16.186  64.840  6.517   4.713   0.163   0.158  P15  564  15  
6RH  O16  O2   O  0  1  N  N  N  -15.031  65.664  6.001   5.093  -1.080  -0.549  O16  564  16  
6RH  O17  O3   O  0  1  N  N  N  -15.664  63.567  7.137   4.804   1.408  -0.859  O17  564  17  
6RH  O18  O4   O  0  1  N  N  N  -16.941  65.634  7.557   5.715   0.406   1.395  O18  564  18  
6RH  H1   H1   H  0  1  N  N  N  -20.434  62.321  3.745  -0.254  -0.039  -1.769  H1   564  19  
6RH  H2   H2   H  0  1  N  N  N  -19.647  63.900  3.408   0.014  -1.770  -1.457  H2   564  20  
6RH  H3   H3   H  0  1  N  N  N  -17.842  62.427  4.491   2.114   0.443  -1.133  H3   564  21  
6RH  H4   H4   H  0  1  N  N  N  -17.662  62.639  6.265   2.382  -1.289  -0.821  H4   564  22  
6RH  H5   H5   H  0  1  N  N  N  -16.744  64.355  4.181   2.694   0.957   1.222  H5   564  23  
6RH  H6   H6   H  0  1  N  N  N  -18.081  65.221  5.011   2.963  -0.774   1.535  H6   564  24  
6RH  H7   H7   H  0  1  N  N  N  -19.753  64.210  6.018   0.327   0.476   0.586  H7   564  25  
6RH  H8   H8   H  0  1  N  N  N  -19.965  62.426  6.043   0.595  -1.256   0.898  H8   564  26  
6RH  H9   H9   H  0  1  N  N  N  -24.298  61.147  6.935  -3.478   3.217  -0.482  H9   564  27  
6RH  H11  H11  H  0  1  N  N  N  -21.216  65.815  3.177  -1.839  -3.082  -0.155  H11  564  28  
6RH  H12  H12  H  0  1  N  N  N  -14.716  63.549  7.074   4.568   2.258  -0.462  H12  564  29  
6RH  H13  H13  H  0  1  N  N  N  -16.530  66.484  7.667   6.642   0.496   1.137  H13  564  30  
6RH  H14  H14  H  0  1  N  N  N  -26.065  62.890  6.716  -5.466   2.245   0.347  H14  564  31  
#   #
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
6RH  C09  N08  DOUB  Y  N   1  
6RH  C09  N10  SING  Y  N   2  
6RH  N08  C07  SING  Y  N   3  
6RH  C11  N10  SING  N  N   4  
6RH  C11  C12  SING  N  N   5  
6RH  N10  C06  SING  Y  N   6  
6RH  C07  C06  DOUB  Y  N   7  
6RH  C07  C02  SING  N  N   8  
6RH  C06  N05  SING  N  N   9  
6RH  C14  C13  SING  N  N  10  
6RH  C14  P15  SING  N  N  11  
6RH  C13  C12  SING  N  N  12  
6RH  O01  C02  DOUB  N  N  13  
6RH  C02  N03  SING  N  N  14  
6RH  N05  C04  DOUB  N  N  15  
6RH  O16  P15  DOUB  N  N  16  
6RH  N03  C04  SING  N  N  17  
6RH  P15  O17  SING  N  N  18  
6RH  P15  O18  SING  N  N  19  
6RH  C11  H1   SING  N  N  20  
6RH  C11  H2   SING  N  N  21  
6RH  C13  H3   SING  N  N  22  
6RH  C13  H4   SING  N  N  23  
6RH  C14  H5   SING  N  N  24  
6RH  C14  H6   SING  N  N  25  
6RH  C12  H7   SING  N  N  26  
6RH  C12  H8   SING  N  N  27  
6RH  C04  H9   SING  N  N  28  
6RH  C09  H11  SING  N  N  29  
6RH  O17  H12  SING  N  N  30  
6RH  O18  H13  SING  N  N  31  
6RH  N03  H14  SING  N  N  32  
#   #
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
6RH  InChI             InChI                 1.03   "InChI=1S/C9H13N4O4P/c14-9-7-8(10-5-11-9)13(6-12-7)3-1-2-4-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)"  
6RH  InChIKey          InChI                 1.03   SXKIHSHTTWSCGF-UHFFFAOYSA-N  
6RH  SMILES_CANONICAL  CACTVS                3.385  "O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12"  
6RH  SMILES            CACTVS                3.385  "O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12"  
6RH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1nc2c(n1CCCCP(=O)(O)O)N=CNC2=O"  
6RH  SMILES            "OpenEye OEToolkits"  2.0.5  "c1nc2c(n1CCCCP(=O)(O)O)N=CNC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          6RH
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic 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
6RH  "Create component"  2016-06-02  RCSB  
6RH  "Initial release"   2016-11-09  RCSB  
6RH  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6RH
_pdbx_chem_comp_synonyms.name        "9-(4-(phosphonobutil)hypoxanthine"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
