data_6GO
#

_chem_comp.id                                   6GO
_chem_comp.name                                 6-O-methylguanine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H7 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        6-methoxy-7H-purin-2-amine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-12-30
_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                       165.153
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6GO
_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       3FO6
_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
6GO  C6A   C6A   C  0  1  N  N  N  12.927   8.287   8.393   2.627  -2.096  -0.002  C6A   6GO   1  
6GO  O6    O6    O  0  1  N  N  N  12.537   9.066   7.257   1.202  -1.994   0.002  O6    6GO   2  
6GO  C6    C6    C  0  1  Y  N  N  12.030  10.272   7.636   0.674  -0.746   0.003  C6    6GO   3  
6GO  N1    N1    N  0  1  Y  N  N  11.987  10.647   8.923   1.463   0.323  -0.000  N1    6GO   4  
6GO  C5    C5    C  0  1  Y  N  N  11.576  11.149   6.656  -0.707  -0.558   0.001  C5    6GO   5  
6GO  N7    N7    N  0  1  Y  N  N  11.432  11.059   5.343  -1.809  -1.390  -0.002  N7    6GO   6  
6GO  C8    C8    C  0  1  Y  N  N  10.892  12.208   4.915  -2.905  -0.600  -0.003  C8    6GO   7  
6GO  N9    N9    N  0  1  Y  N  N  10.694  13.014   5.941  -2.553   0.656  -0.001  N9    6GO   8  
6GO  C4    C4    C  0  1  Y  N  N  11.107  12.396   7.056  -1.211   0.754   0.002  C4    6GO   9  
6GO  N3    N3    N  0  1  Y  N  N  11.095  12.726   8.348  -0.347   1.774   0.004  N3    6GO  10  
6GO  C2    C2    C  0  1  Y  N  N  11.521  11.859   9.280   0.955   1.549   0.000  C2    6GO  11  
6GO  N2    N2    N  0  1  N  N  N  11.399  12.167  10.569   1.821   2.631  -0.003  N2    6GO  12  
6GO  H6A   H6A   H  0  1  N  N  N  13.027   7.232   8.098   3.023  -1.610  -0.893  H6A   6GO  13  
6GO  H6AA  H6AA  H  0  0  N  N  N  13.891   8.654   8.775   3.029  -1.609   0.886  H6AA  6GO  14  
6GO  H6AB  H6AB  H  0  0  N  N  N  12.162   8.377   9.179   2.916  -3.147  -0.002  H6AB  6GO  15  
6GO  H8    H8    H  0  1  N  N  N  10.655  12.439   3.887  -3.925  -0.956  -0.005  H8    6GO  16  
6GO  HN2   HN2   H  0  1  N  N  N  11.368  11.327  11.111   2.780   2.486  -0.006  HN2   6GO  17  
6GO  HN2A  HN2A  H  0  0  N  N  N  12.182  12.720  10.855   1.468   3.535  -0.003  HN2A  6GO  18  
6GO  HN7   HN7   H  0  1  N  N  N  11.681  10.275   4.774  -1.798  -2.360  -0.003  HN7   6GO  19  
#   #
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
6GO  O6   C6A   SING  N  N   1  
6GO  C6A  H6A   SING  N  N   2  
6GO  C6A  H6AA  SING  N  N   3  
6GO  C6A  H6AB  SING  N  N   4  
6GO  O6   C6    SING  N  N   5  
6GO  C5   C6    DOUB  Y  N   6  
6GO  C6   N1    SING  Y  N   7  
6GO  N1   C2    DOUB  Y  N   8  
6GO  N7   C5    SING  Y  N   9  
6GO  C5   C4    SING  Y  N  10  
6GO  C8   N7    SING  Y  N  11  
6GO  C8   N9    DOUB  Y  N  12  
6GO  C8   H8    SING  N  N  13  
6GO  N9   C4    SING  Y  N  14  
6GO  C4   N3    DOUB  Y  N  15  
6GO  N3   C2    SING  Y  N  16  
6GO  C2   N2    SING  N  N  17  
6GO  N2   HN2   SING  N  N  18  
6GO  N2   HN2A  SING  N  N  19  
6GO  N7   HN7   SING  N  N  20  
#   #
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
6GO  SMILES            ACDLabs               10.04  "n1c(OC)c2c(nc1N)ncn2"  
6GO  SMILES_CANONICAL  CACTVS                3.341  "COc1nc(N)nc2nc[nH]c12"  
6GO  SMILES            CACTVS                3.341  "COc1nc(N)nc2nc[nH]c12"  
6GO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1c2c(nc[nH]2)nc(n1)N"  
6GO  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1c2c(nc[nH]2)nc(n1)N"  
6GO  InChI             InChI                 1.03   "InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)"  
6GO  InChIKey          InChI                 1.03   BXJHWYVXLGLDMZ-UHFFFAOYSA-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
6GO  "SYSTEMATIC NAME"  ACDLabs               10.04  6-methoxy-7H-purin-2-amine  
6GO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  6-methoxy-7H-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
6GO  "Create component"      2008-12-30  RCSB  
6GO  "Modify aromatic_flag"  2011-06-04  RCSB  
6GO  "Modify descriptor"     2011-06-04  RCSB  
6GO  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6GO
_pdbx_chem_comp_synonyms.name        6-methoxy-7H-purin-2-amine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
