data_AA
#

_chem_comp.id                                   AA
_chem_comp.name                                 9-AMINOACRIDINE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C13 H11 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2011-10-28
_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                       195.240
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AA
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
AA  C1   C1   C  0  1  Y  N  N  ?  ?  ?  -2.447   1.177   0.001  C1   AA   1  
AA  C2   C2   C  0  1  Y  N  N  ?  ?  ?  -3.597   0.448   0.000  C2   AA   2  
AA  C3   C3   C  0  1  Y  N  N  ?  ?  ?  -3.560  -0.946  -0.001  C3   AA   3  
AA  C4   C4   C  0  1  Y  N  N  ?  ?  ?  -2.379  -1.618  -0.001  C4   AA   4  
AA  C5   C5   C  0  1  Y  N  N  ?  ?  ?   2.379  -1.618   0.000  C5   AA   5  
AA  C6   C6   C  0  1  Y  N  N  ?  ?  ?   3.560  -0.946   0.000  C6   AA   6  
AA  C7   C7   C  0  1  Y  N  N  ?  ?  ?   3.597   0.448   0.000  C7   AA   7  
AA  C8   C8   C  0  1  Y  N  N  ?  ?  ?   2.447   1.177   0.000  C8   AA   8  
AA  C9   C9   C  0  1  Y  N  N  ?  ?  ?   0.000   1.246  -0.001  C9   AA   9  
AA  N10  N10  N  1  1  Y  N  N  ?  ?  ?   0.000  -1.549  -0.001  N10  AA  10  
AA  C11  C11  C  0  1  Y  N  N  ?  ?  ?   1.164  -0.902   0.000  C11  AA  11  
AA  C12  C12  C  0  1  Y  N  N  ?  ?  ?   1.206   0.518   0.000  C12  AA  12  
AA  C13  C13  C  0  1  Y  N  N  ?  ?  ?  -1.206   0.518   0.004  C13  AA  13  
AA  C14  C14  C  0  1  Y  N  N  ?  ?  ?  -1.164  -0.902   0.000  C14  AA  14  
AA  N9   N9   N  0  1  N  N  N  ?  ?  ?   0.000   2.624  -0.001  N9   AA  15  
AA  H1   H1   H  0  1  N  N  N  ?  ?  ?  -2.489   2.256   0.001  H1   AA  16  
AA  H2   H2   H  0  1  N  N  N  ?  ?  ?  -4.550   0.957   0.000  H2   AA  17  
AA  H3   H3   H  0  1  N  N  N  ?  ?  ?  -4.487  -1.501  -0.001  H3   AA  18  
AA  H4   H4   H  0  1  N  N  N  ?  ?  ?  -2.370  -2.698  -0.002  H4   AA  19  
AA  H5   H5   H  0  1  N  N  N  ?  ?  ?   2.370  -2.698  -0.001  H5   AA  20  
AA  H6   H6   H  0  1  N  N  N  ?  ?  ?   4.487  -1.501   0.000  H6   AA  21  
AA  H7   H7   H  0  1  N  N  N  ?  ?  ?   4.550   0.957   0.000  H7   AA  22  
AA  H8   H8   H  0  1  N  N  N  ?  ?  ?   2.489   2.256  -0.001  H8   AA  23  
AA  H10  H10  H  0  1  N  N  N  ?  ?  ?   0.000  -2.519  -0.002  H10  AA  24  
AA  H91  1H9  H  0  1  N  N  N  ?  ?  ?   0.840   3.109  -0.001  H91  AA  25  
AA  H92  2H9  H  0  1  N  N  N  ?  ?  ?  -0.840   3.109  -0.006  H92  AA  26  
#   #
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
AA  C1   C2   DOUB  Y  N   1  
AA  C1   C13  SING  Y  N   2  
AA  C1   H1   SING  N  N   3  
AA  C2   C3   SING  Y  N   4  
AA  C2   H2   SING  N  N   5  
AA  C3   C4   DOUB  Y  N   6  
AA  C3   H3   SING  N  N   7  
AA  C4   C14  SING  Y  N   8  
AA  C4   H4   SING  N  N   9  
AA  C5   C6   DOUB  Y  N  10  
AA  C5   C11  SING  Y  N  11  
AA  C5   H5   SING  N  N  12  
AA  C6   C7   SING  Y  N  13  
AA  C6   H6   SING  N  N  14  
AA  C7   C8   DOUB  Y  N  15  
AA  C7   H7   SING  N  N  16  
AA  C8   C12  SING  Y  N  17  
AA  C8   H8   SING  N  N  18  
AA  C9   C12  DOUB  Y  N  19  
AA  C9   C13  SING  Y  N  20  
AA  C9   N9   SING  N  N  21  
AA  N10  C11  DOUB  Y  N  22  
AA  N10  C14  SING  Y  N  23  
AA  N10  H10  SING  N  N  24  
AA  C11  C12  SING  Y  N  25  
AA  C13  C14  DOUB  Y  N  26  
AA  N9   H91  SING  N  N  27  
AA  N9   H92  SING  N  N  28  
#   #
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
AA  SMILES            CACTVS                2.87   Nc1c2ccccc2[nH+]c3ccccc13  
AA  SMILES_CANONICAL  CACTVS                2.87   Nc1c2ccccc2[nH+]c3ccccc13  
AA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc2c(c1)c(c3ccccc3[nH+]2)N"  
AA  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc2c(c1)c(c3ccccc3[nH+]2)N"  
AA  InChI             InChI                 1.03   "InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1"  
AA  InChIKey          InChI                 1.03   XJGFWWJLMVZSIG-UHFFFAOYSA-O  
#
_pdbx_chem_comp_identifier.comp_id          AA
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.5.0
_pdbx_chem_comp_identifier.identifier       acridin-10-ium-9-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
AA  "Create component"   1999-07-08  RCSB  
AA  "Modify descriptor"  2011-06-04  RCSB  
##
