data_OBG
#

_chem_comp.id                                   OBG
_chem_comp.name                                 "6-(benzyloxy)-9H-purin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H11 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        o6-benzylguanine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-01-06
_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                       241.249
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OBG
_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       3KZZ
_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
OBG  C1    C1    C  0  1  Y  N  N  -13.831  -27.016   3.647  -2.571  -1.724   0.002  C1    OBG   1  
OBG  N1    N1    N  0  1  N  N  N  -12.791  -27.202   2.811  -2.938  -3.060   0.000  N1    OBG   2  
OBG  O1    O1    O  0  1  N  N  N  -17.290  -26.113   3.104   0.440   0.157   0.001  O1    OBG   3  
OBG  C2    C2    C  0  1  Y  N  N  -16.132  -26.445   3.756  -0.879  -0.149   0.002  C2    OBG   4  
OBG  N2    N2    N  0  1  Y  N  N  -15.009  -26.653   3.060  -1.281  -1.413   0.001  N2    OBG   5  
OBG  C3    C3    C  0  1  N  N  N  -17.338  -25.791   1.703   1.360  -0.937  -0.000  C3    OBG   6  
OBG  N3    N3    N  0  1  Y  N  N  -16.893  -26.513   6.283  -1.810   2.220   0.005  N3    OBG   7  
OBG  C4    C4    C  0  1  Y  N  N  -18.768  -25.848   1.176   2.771  -0.407  -0.000  C4    OBG   8  
OBG  N4    N4    N  0  1  Y  N  N  -14.857  -27.089   7.116  -3.921   1.660  -0.005  N4    OBG   9  
OBG  C5    C5    C  0  1  Y  N  N  -19.280  -27.040   0.643   3.418  -0.165   1.197  C5    OBG  10  
OBG  N5    N5    N  0  1  Y  N  N  -13.667  -27.183   4.994  -3.519  -0.801  -0.002  N5    OBG  11  
OBG  C6    C6    C  0  1  Y  N  N  -20.587  -27.111   0.123   4.713   0.322   1.196  C6    OBG  12  
OBG  C7    C7    C  0  1  Y  N  N  -21.387  -25.966   0.157   5.359   0.566  -0.001  C7    OBG  13  
OBG  C8    C8    C  0  1  Y  N  N  -20.878  -24.772   0.694   4.712   0.323  -1.198  C8    OBG  14  
OBG  C9    C9    C  0  1  Y  N  N  -19.570  -24.699   1.188   3.419  -0.168  -1.198  C9    OBG  15  
OBG  C10   C10   C  0  1  Y  N  N  -16.057  -26.608   5.231  -1.850   0.864   0.004  C10   OBG  16  
OBG  C11   C11   C  0  1  Y  N  N  -16.162  -26.787   7.404  -3.024   2.688  -0.002  C11   OBG  17  
OBG  C12   C12   C  0  1  Y  N  N  -14.743  -26.983   5.787  -3.204   0.490  -0.001  C12   OBG  18  
OBG  HN1   HN1   H  0  1  N  N  N  -13.085  -27.033   1.870  -2.256  -3.750  -0.001  HN1   OBG  19  
OBG  HN1A  HN1A  H  0  0  N  N  N  -12.055  -26.569   3.049  -3.876  -3.305   0.001  HN1A  OBG  20  
OBG  H3    H3    H  0  1  N  N  N  -16.944  -24.775   1.557   1.201  -1.546   0.889  H3    OBG  21  
OBG  H3A   H3A   H  0  1  N  N  N  -16.724  -26.516   1.149   1.200  -1.545  -0.891  H3A   OBG  22  
OBG  HN4   HN4   H  0  1  N  N  N  -14.138  -27.337   7.765  -4.887   1.742  -0.008  HN4   OBG  23  
OBG  H5    H5    H  0  1  N  N  N  -18.658  -27.923   0.631   2.913  -0.355   2.132  H5    OBG  24  
OBG  H6    H6    H  0  1  N  N  N  -20.964  -28.033  -0.294   5.218   0.511   2.132  H6    OBG  25  
OBG  H7    H7    H  0  1  N  N  N  -22.395  -25.999  -0.229   6.370   0.946  -0.001  H7    OBG  26  
OBG  H8    H8    H  0  1  N  N  N  -21.507  -23.895   0.726   5.217   0.514  -2.133  H8    OBG  27  
OBG  H9    H9    H  0  1  N  N  N  -19.183  -23.767   1.574   2.915  -0.361  -2.133  H9    OBG  28  
OBG  H11   H11   H  0  1  N  N  N  -16.567  -26.768   8.405  -3.283   3.737  -0.002  H11   OBG  29  
#   #
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
OBG  C1   N1    SING  N  N   1  
OBG  C1   N2    DOUB  Y  N   2  
OBG  C1   N5    SING  Y  N   3  
OBG  O1   C2    SING  N  N   4  
OBG  O1   C3    SING  N  N   5  
OBG  C2   N2    SING  Y  N   6  
OBG  C2   C10   DOUB  Y  N   7  
OBG  C3   C4    SING  N  N   8  
OBG  N3   C10   SING  Y  N   9  
OBG  N3   C11   DOUB  Y  N  10  
OBG  C4   C5    DOUB  Y  N  11  
OBG  C4   C9    SING  Y  N  12  
OBG  N4   C11   SING  Y  N  13  
OBG  N4   C12   SING  Y  N  14  
OBG  C5   C6    SING  Y  N  15  
OBG  N5   C12   DOUB  Y  N  16  
OBG  C6   C7    DOUB  Y  N  17  
OBG  C7   C8    SING  Y  N  18  
OBG  C8   C9    DOUB  Y  N  19  
OBG  C10  C12   SING  Y  N  20  
OBG  N1   HN1   SING  N  N  21  
OBG  N1   HN1A  SING  N  N  22  
OBG  C3   H3    SING  N  N  23  
OBG  C3   H3A   SING  N  N  24  
OBG  N4   HN4   SING  N  N  25  
OBG  C5   H5    SING  N  N  26  
OBG  C6   H6    SING  N  N  27  
OBG  C7   H7    SING  N  N  28  
OBG  C8   H8    SING  N  N  29  
OBG  C9   H9    SING  N  N  30  
OBG  C11  H11   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
OBG  SMILES_CANONICAL  CACTVS                3.352  "Nc1nc2[nH]cnc2c(OCc3ccccc3)n1"  
OBG  SMILES            CACTVS                3.352  "Nc1nc2[nH]cnc2c(OCc3ccccc3)n1"  
OBG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1ccc(cc1)COc2c3c([nH]cn3)nc(n2)N"  
OBG  SMILES            "OpenEye OEToolkits"  1.7.0  "c1ccc(cc1)COc2c3c([nH]cn3)nc(n2)N"  
OBG  InChI             InChI                 1.03   "InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)"  
OBG  InChIKey          InChI                 1.03   KRWMERLEINMZFT-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          OBG
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       6-phenylmethoxy-9H-purin-2-amine
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OBG  "Create component"      2010-01-06  PDBJ  
OBG  "Modify aromatic_flag"  2011-06-04  RCSB  
OBG  "Modify descriptor"     2011-06-04  RCSB  
OBG  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OBG
_pdbx_chem_comp_synonyms.name        o6-benzylguanine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
