data_2BP
#

_chem_comp.id                                   2BP
_chem_comp.name                                 9H-purin-2-amine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H5 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        2-AMINOPURINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-02-05
_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                       135.127
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2BP
_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       3G4M
_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
2BP  N9    N9    N  0  1  Y  N  N  72.823  11.679   6.025   1.723   1.267  -0.000  N9    2BP   1  
2BP  C8    C8    C  0  1  Y  N  N  73.008  10.896   4.912   2.679   0.294  -0.000  C8    2BP   2  
2BP  N7    N7    N  0  1  Y  N  N  73.584   9.769   5.245   2.120  -0.880   0.000  N7    2BP   3  
2BP  C5    C5    C  0  1  Y  N  N  73.803   9.757   6.584   0.770  -0.739   0.000  C5    2BP   4  
2BP  C6    C6    C  0  1  Y  N  N  74.381   8.821   7.501  -0.308  -1.625   0.000  C6    2BP   5  
2BP  N1    N1    N  0  1  Y  N  N  74.440   9.148   8.835  -1.535  -1.132  -0.000  N1    2BP   6  
2BP  C2    C2    C  0  1  Y  N  N  73.951  10.360   9.283  -1.751   0.178  -0.000  C2    2BP   7  
2BP  N2    N2    N  0  1  N  N  N  74.023  10.661  10.618  -3.056   0.642   0.000  N2    2BP   8  
2BP  N3    N3    N  0  1  Y  N  N  73.409  11.245   8.438  -0.760   1.056  -0.000  N3    2BP   9  
2BP  C4    C4    C  0  1  Y  N  N  73.317  10.986   7.104   0.501   0.644  -0.000  C4    2BP  10  
2BP  H8    H8    H  0  1  N  N  N  72.720  11.170   3.908   3.744   0.473  -0.000  H8    2BP  11  
2BP  H6    H6    H  0  1  N  N  N  74.764   7.874   7.150  -0.144  -2.692  -0.000  H6    2BP  12  
2BP  HN2   HN2   H  0  1  N  N  N  74.041   9.815  11.151  -3.795   0.012   0.001  HN2   2BP  13  
2BP  HN2A  HN2A  H  0  0  N  N  N  74.856  11.185  10.797  -3.232   1.595   0.000  HN2A  2BP  14  
2BP  HN9   HN9   H  0  1  N  N  N  72.405  12.587   6.046   1.879   2.225   0.003  HN9   2BP  15  
#   #
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
2BP  C8  N9    SING  Y  N   1  
2BP  N9  C4    SING  Y  N   2  
2BP  C8  N7    DOUB  Y  N   3  
2BP  C8  H8    SING  N  N   4  
2BP  N7  C5    SING  Y  N   5  
2BP  C5  C4    DOUB  Y  N   6  
2BP  C5  C6    SING  Y  N   7  
2BP  C6  N1    DOUB  Y  N   8  
2BP  C6  H6    SING  N  N   9  
2BP  N1  C2    SING  Y  N  10  
2BP  N3  C2    DOUB  Y  N  11  
2BP  C2  N2    SING  N  N  12  
2BP  N2  HN2   SING  N  N  13  
2BP  N2  HN2A  SING  N  N  14  
2BP  C4  N3    SING  Y  N  15  
2BP  N9  HN9   SING  N  N  16  
#   #
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
2BP  SMILES            ACDLabs               10.04  n1cc2ncnc2nc1N  
2BP  SMILES_CANONICAL  CACTVS                3.341  Nc1ncc2nc[nH]c2n1  
2BP  SMILES            CACTVS                3.341  Nc1ncc2nc[nH]c2n1  
2BP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1c2c([nH]cn2)nc(n1)N"  
2BP  SMILES            "OpenEye OEToolkits"  1.5.0  "c1c2c([nH]cn2)nc(n1)N"  
2BP  InChI             InChI                 1.03   "InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)"  
2BP  InChIKey          InChI                 1.03   MWBWWFOAEOYUST-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
2BP  "SYSTEMATIC NAME"  ACDLabs               10.04  9H-purin-2-amine  
2BP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  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
2BP  "Create component"      2009-02-05  RCSB  
2BP  "Modify aromatic_flag"  2011-06-04  RCSB  
2BP  "Modify descriptor"     2011-06-04  RCSB  
2BP  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     2BP
_pdbx_chem_comp_synonyms.name        2-AMINOPURINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
