data_2AQ # _chem_comp.id 2AQ _chem_comp.name QUINOLIN-2-AMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-AMINOQUINOLINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-12 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 144.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2AQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 2AQ N1 N1 N 0 1 N N N 65.939 48.629 6.013 -6.085 2.924 -1.465 N1 2AQ 1 2AQ C2 C2 C 0 1 Y N N 66.630 48.668 7.083 -4.680 3.006 -1.296 C2 2AQ 2 2AQ C3 C3 C 0 1 Y N N 66.923 47.502 7.779 -4.090 4.238 -1.494 C3 2AQ 3 2AQ C4 C4 C 0 1 Y N N 67.672 47.572 8.928 -2.715 4.324 -1.330 C4 2AQ 4 2AQ C5 C5 C 0 1 Y N N 68.100 48.810 9.381 -1.975 3.188 -0.977 C5 2AQ 5 2AQ C6 C6 C 0 1 Y N N 68.855 48.959 10.533 -0.581 3.242 -0.804 C6 2AQ 6 2AQ C7 C7 C 0 1 Y N N 69.252 50.212 10.947 0.130 2.098 -0.453 C7 2AQ 7 2AQ C8 C8 C 0 1 Y N N 68.903 51.331 10.215 -0.547 0.898 -0.274 C8 2AQ 8 2AQ C9 C9 C 0 1 Y N N 68.158 51.202 9.060 -1.932 0.844 -0.446 C9 2AQ 9 2AQ C10 C10 C 0 1 Y N N 67.748 49.954 8.628 -2.668 1.972 -0.797 C10 2AQ 10 2AQ N11 N11 N 0 1 Y N N 67.027 49.879 7.502 -4.003 1.886 -0.955 N11 2AQ 11 2AQ HN11 1HN1 H 0 0 N N N 64.966 48.619 6.244 -6.636 2.532 -0.732 HN11 2AQ 12 2AQ HN12 2HN1 H 0 0 N N N 66.141 49.435 5.457 -6.479 3.172 -2.346 HN12 2AQ 13 2AQ H3 H3 H 0 1 N N N 66.565 46.549 7.420 -4.666 5.115 -1.767 H3 2AQ 14 2AQ H4 H4 H 0 1 N N N 67.924 46.674 9.472 -2.224 5.282 -1.480 H4 2AQ 15 2AQ H6 H6 H 0 1 N N N 69.134 48.089 11.109 -0.042 4.176 -0.941 H6 2AQ 16 2AQ H7 H7 H 0 1 N N N 69.838 50.320 11.847 1.206 2.143 -0.320 H7 2AQ 17 2AQ H8 H8 H 0 1 N N N 69.214 52.310 10.548 0.000 0.000 -0.000 H8 2AQ 18 2AQ H9 H9 H 0 1 N N N 67.894 52.081 8.491 -2.439 -0.108 -0.300 H9 2AQ 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 2AQ N1 C2 SING N N 1 2AQ N1 HN11 SING N N 2 2AQ N1 HN12 SING N N 3 2AQ C2 N11 DOUB Y N 4 2AQ C2 C3 SING Y N 5 2AQ C3 C4 DOUB Y N 6 2AQ C3 H3 SING N N 7 2AQ C4 C5 SING Y N 8 2AQ C4 H4 SING N N 9 2AQ C5 C10 SING Y N 10 2AQ C5 C6 DOUB Y N 11 2AQ C6 C7 SING Y N 12 2AQ C6 H6 SING N N 13 2AQ C7 C8 DOUB Y N 14 2AQ C7 H7 SING N N 15 2AQ C8 C9 SING Y N 16 2AQ C8 H8 SING N N 17 2AQ C9 C10 DOUB Y N 18 2AQ C9 H9 SING N N 19 2AQ C10 N11 SING Y 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 2AQ SMILES ACDLabs 10.04 "n1c(ccc2ccccc12)N" 2AQ SMILES_CANONICAL CACTVS 3.341 Nc1ccc2ccccc2n1 2AQ SMILES CACTVS 3.341 Nc1ccc2ccccc2n1 2AQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(n2)N" 2AQ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(n2)N" 2AQ InChI InChI 1.03 "InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)" 2AQ InChIKey InChI 1.03 GCMNJUJAKQGROZ-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 2AQ "SYSTEMATIC NAME" ACDLabs 10.04 quinolin-2-amine 2AQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 quinolin-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 2AQ "Create component" 2007-01-12 RCSB 2AQ "Modify descriptor" 2011-06-04 RCSB 2AQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2AQ _pdbx_chem_comp_synonyms.name 2-AMINOQUINOLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##