data_1LX # _chem_comp.id 1LX _chem_comp.name "imidazo[1,2-a]pyridin-5-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 2013-03-24 _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 1LX _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 4JMS _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 1LX C01 C01 C 0 1 Y N N 30.210 91.535 48.669 1.553 1.644 -0.002 C01 1LX 1 1LX C02 C02 C 0 1 Y N N 31.505 91.146 48.855 2.008 0.321 -0.001 C02 1LX 2 1LX C03 C03 C 0 1 Y N N 32.210 90.708 47.778 1.117 -0.709 0.000 C03 1LX 3 1LX N04 N04 N 0 1 Y N N 31.628 90.651 46.545 -0.227 -0.462 0.000 N04 1LX 4 1LX C05 C05 C 0 1 Y N N 32.180 90.299 45.331 -1.324 -1.287 0.000 C05 1LX 5 1LX C06 C06 C 0 1 Y N N 31.110 90.396 44.416 -2.417 -0.496 -0.001 C06 1LX 6 1LX N07 N07 N 0 1 Y N N 30.025 90.789 45.075 -2.022 0.781 -0.001 N07 1LX 7 1LX C08 C08 C 0 1 Y N N 30.354 90.990 46.363 -0.696 0.827 -0.001 C08 1LX 8 1LX C09 C09 C 0 1 Y N N 29.579 91.438 47.446 0.215 1.900 0.004 C09 1LX 9 1LX N10 N10 N 0 1 N N N 33.538 90.271 47.871 1.576 -2.014 0.001 N10 1LX 10 1LX H1 H1 H 0 1 N N N 29.660 91.933 49.509 2.261 2.460 -0.003 H1 1LX 11 1LX H2 H2 H 0 1 N N N 31.959 91.185 49.834 3.069 0.116 -0.002 H2 1LX 12 1LX H3 H3 H 0 1 N N N 33.201 90.013 45.127 -1.314 -2.367 0.001 H3 1LX 13 1LX H4 H4 H 0 1 N N N 31.164 90.186 43.358 -3.441 -0.838 -0.001 H4 1LX 14 1LX H5 H5 H 0 1 N N N 28.537 91.695 47.326 -0.144 2.919 0.008 H5 1LX 15 1LX H6 H6 H 0 1 N N N 33.853 90.360 48.816 2.529 -2.193 0.001 H6 1LX 16 1LX H7 H7 H 0 1 N N N 33.594 89.313 47.590 0.944 -2.750 0.002 H7 1LX 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 1LX C06 N07 SING Y N 1 1LX C06 C05 DOUB Y N 2 1LX N07 C08 DOUB Y N 3 1LX C05 N04 SING Y N 4 1LX C08 N04 SING Y N 5 1LX C08 C09 SING Y N 6 1LX N04 C03 SING Y N 7 1LX C09 C01 DOUB Y N 8 1LX C03 N10 SING N N 9 1LX C03 C02 DOUB Y N 10 1LX C01 C02 SING Y N 11 1LX C01 H1 SING N N 12 1LX C02 H2 SING N N 13 1LX C05 H3 SING N N 14 1LX C06 H4 SING N N 15 1LX C09 H5 SING N N 16 1LX N10 H6 SING N N 17 1LX N10 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 1LX SMILES ACDLabs 12.01 "n1ccn2c(cccc12)N" 1LX InChI InChI 1.03 "InChI=1S/C7H7N3/c8-6-2-1-3-7-9-4-5-10(6)7/h1-5H,8H2" 1LX InChIKey InChI 1.03 XSNBOUDHWWROII-UHFFFAOYSA-N 1LX SMILES_CANONICAL CACTVS 3.370 Nc1cccc2nccn12 1LX SMILES CACTVS 3.370 Nc1cccc2nccn12 1LX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(n2ccnc2c1)N" 1LX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(n2ccnc2c1)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 1LX "SYSTEMATIC NAME" ACDLabs 12.01 "imidazo[1,2-a]pyridin-5-amine" 1LX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "imidazo[1,2-a]pyridin-5-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 1LX "Create component" 2013-03-24 RCSB 1LX "Initial release" 2013-05-01 RCSB #