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 ##