data_EA1
#

_chem_comp.id                                   EA1
_chem_comp.name                                 "3H-IMIDAZO[2,1-I]PURINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1,N6-ETHENOADENINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-07-07
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       159.148
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EA1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1PU8
_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
EA1  N7   N7   N  0  1  Y  N  N  116.487   8.437  47.655   1.499   0.002  -1.663  N7   EA1   1  
EA1  C8   C8   C  0  1  Y  N  N  115.405   9.135  47.168   0.936  -0.001  -2.838  C8   EA1   2  
EA1  C5   C5   C  0  1  Y  N  N  117.552   8.951  47.019   0.544   0.001  -0.708  C5   EA1   3  
EA1  C4   C4   C  0  1  Y  N  N  117.042   9.993  46.125  -0.694   0.002  -1.355  C4   EA1   4  
EA1  N3   N3   N  0  1  Y  N  N  117.900  10.778  45.270  -1.821   0.001  -0.632  N3   EA1   5  
EA1  N9   N9   N  0  1  Y  N  N  115.728  10.088  46.232  -0.417  -0.005  -2.700  N9   EA1   6  
EA1  C6   C6   C  0  1  Y  N  N  118.927   8.788  46.961   0.550   0.005   0.753  C6   EA1   7  
EA1  N6   N6   N  0  1  Y  N  N  119.688   7.917  47.661   1.499  -0.001   1.666  N6   EA1   8  
EA1  C11  C11  C  0  1  Y  N  N  121.097   8.096  47.286   0.940  -0.002   2.882  C11  EA1   9  
EA1  N1   N1   N  0  1  Y  N  N  119.719   9.586  46.116  -0.665  -0.000   1.396  N1   EA1  10  
EA1  C10  C10  C  0  1  Y  N  N  121.022   9.213  46.254  -0.400  -0.002   2.740  C10  EA1  11  
EA1  C2   C2   C  0  1  Y  N  N  119.223  10.540  45.299  -1.816   0.000   0.668  C2   EA1  12  
EA1  H8   H8   H  0  1  N  N  N  114.369   8.947  47.498   1.464  -0.002  -3.780  H8   EA1  13  
EA1  HN9  HN9  H  0  1  N  N  N  115.120  10.730  45.723  -1.068  -0.008  -3.419  HN9  EA1  14  
EA1  H11  H11  H  0  1  N  N  N  121.970   7.544  47.672   1.474  -0.003   3.821  H11  EA1  15  
EA1  H10  H10  H  0  1  N  N  N  121.822   9.698  45.671  -1.130  -0.002   3.537  H10  EA1  16  
EA1  H2   H2   H  0  1  N  N  N  119.899  11.125  44.654  -2.761  -0.000   1.191  H2   EA1  17  
#   #
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
EA1  N7   C8   DOUB  Y  N   1  
EA1  N7   C5   SING  Y  N   2  
EA1  C8   N9   SING  Y  N   3  
EA1  C8   H8   SING  N  N   4  
EA1  C5   C4   DOUB  Y  N   5  
EA1  C5   C6   SING  Y  N   6  
EA1  C4   N3   SING  Y  N   7  
EA1  C4   N9   SING  Y  N   8  
EA1  N3   C2   DOUB  Y  N   9  
EA1  N9   HN9  SING  N  N  10  
EA1  C6   N6   DOUB  Y  N  11  
EA1  C6   N1   SING  Y  N  12  
EA1  N6   C11  SING  Y  N  13  
EA1  C11  C10  DOUB  Y  N  14  
EA1  C11  H11  SING  N  N  15  
EA1  N1   C10  SING  Y  N  16  
EA1  N1   C2   SING  Y  N  17  
EA1  C10  H10  SING  N  N  18  
EA1  C2   H2   SING  N  N  19  
#   #
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
EA1  SMILES            ACDLabs               10.04  "n2cnc3ncn1c(ncc1)c23"  
EA1  SMILES_CANONICAL  CACTVS                3.341  "[nH]1cnc2c1ncn3ccnc23"  
EA1  SMILES            CACTVS                3.341  "[nH]1cnc2c1ncn3ccnc23"  
EA1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cn2cnc3c(c2n1)nc[nH]3"  
EA1  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cn2cnc3c(c2n1)nc[nH]3"  
EA1  InChI             InChI                 1.03   "InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)"  
EA1  InChIKey          InChI                 1.03   OGVOXGPIHFKUGM-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
EA1  "SYSTEMATIC NAME"  ACDLabs               10.04  "3H-imidazo[2,1-i]purine"  
EA1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3H-imidazo[2,1-f]purine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EA1  "Create component"   2003-07-07  RCSB  
EA1  "Modify descriptor"  2011-06-04  RCSB  
EA1  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     EA1
_pdbx_chem_comp_synonyms.name        "1,N6-ETHENOADENINE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
