data_1LY # _chem_comp.id 1LY _chem_comp.name "imidazo[1,2-a]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-25 _chem_comp.pdbx_modified_date 2013-04-26 _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 133.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LY _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 4JMV _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 1LY CAC CAC C 0 1 Y N N 30.185 90.054 47.868 1.524 1.206 0.002 CAC 1LY 1 1LY CAD CAD C 0 1 Y N N 29.728 89.872 46.561 0.238 1.645 0.000 CAD 1LY 2 1LY CAI CAI C 0 1 Y N N 30.558 89.477 45.602 -0.814 0.708 -0.000 CAI 1LY 3 1LY NAG NAG N 0 1 Y N N 30.397 89.215 44.303 -2.134 0.849 -0.001 NAG 1LY 4 1LY CAB CAB C 0 1 Y N N 31.577 88.835 43.808 -2.703 -0.358 -0.001 CAB 1LY 5 1LY CAE CAE C 0 1 Y N N 32.462 88.843 44.800 -1.728 -1.295 0.000 CAE 1LY 6 1LY NAJ NAJ N 0 1 Y N N 31.823 89.243 45.897 -0.531 -0.632 0.000 NAJ 1LY 7 1LY CAF CAF C 0 1 Y N N 32.362 89.378 47.167 0.765 -1.067 0.001 CAF 1LY 8 1LY CAH CAH C 0 1 Y N N 31.515 89.798 48.168 1.789 -0.178 0.002 CAH 1LY 9 1LY NAA NAA N 0 1 N N N 31.982 89.953 49.394 3.113 -0.637 -0.002 NAA 1LY 10 1LY H1 H1 H 0 1 N N N 29.508 90.391 48.639 2.340 1.914 -0.003 H1 1LY 11 1LY H2 H2 H 0 1 N N N 28.689 90.054 46.328 0.024 2.704 0.000 H2 1LY 12 1LY H3 H3 H 0 1 N N N 31.778 88.568 42.781 -3.765 -0.554 -0.001 H3 1LY 13 1LY H4 H4 H 0 1 N N N 33.506 88.575 44.729 -1.868 -2.366 0.001 H4 1LY 14 1LY H5 H5 H 0 1 N N N 33.402 89.163 47.363 0.975 -2.126 0.002 H5 1LY 15 1LY H6 H6 H 0 1 N N N 31.245 90.260 49.996 3.846 -0.003 -0.006 H6 1LY 16 1LY H7 H7 H 0 1 N N N 32.342 89.081 49.726 3.296 -1.590 -0.002 H7 1LY 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 1LY CAB NAG SING Y N 1 1LY CAB CAE DOUB Y N 2 1LY NAG CAI DOUB Y N 3 1LY CAE NAJ SING Y N 4 1LY CAI NAJ SING Y N 5 1LY CAI CAD SING Y N 6 1LY NAJ CAF SING Y N 7 1LY CAD CAC DOUB Y N 8 1LY CAF CAH DOUB Y N 9 1LY CAC CAH SING Y N 10 1LY CAH NAA SING N N 11 1LY CAC H1 SING N N 12 1LY CAD H2 SING N N 13 1LY CAB H3 SING N N 14 1LY CAE H4 SING N N 15 1LY CAF H5 SING N N 16 1LY NAA H6 SING N N 17 1LY NAA H7 SING N N 18 # 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 1LY SMILES ACDLabs 12.01 "n1ccn2cc(ccc12)N" 1LY InChI InChI 1.03 "InChI=1S/C7H7N3/c8-6-1-2-7-9-3-4-10(7)5-6/h1-5H,8H2" 1LY InChIKey InChI 1.03 FBEUDMIHYYXAJG-UHFFFAOYSA-N 1LY SMILES_CANONICAL CACTVS 3.370 Nc1ccc2nccn2c1 1LY SMILES CACTVS 3.370 Nc1ccc2nccn2c1 1LY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc2nccn2cc1N 1LY SMILES "OpenEye OEToolkits" 1.7.6 c1cc2nccn2cc1N # 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 1LY "SYSTEMATIC NAME" ACDLabs 12.01 "imidazo[1,2-a]pyridin-6-amine" 1LY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "imidazo[1,2-a]pyridin-6-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 1LY "Create component" 2013-03-25 RCSB 1LY "Initial release" 2013-05-01 RCSB #