data_LG4 # _chem_comp.id LG4 _chem_comp.name 5-METHYLPYRIDIN-2-AMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-AMINO-5-PICOLINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 108.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LG4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2EUP _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 LG4 N1 N1 N 0 1 Y N N -8.277 71.715 15.297 -0.669 -1.149 0.002 N1 LG4 1 LG4 C2 C2 C 0 1 Y N N -8.651 71.435 16.563 0.651 -1.170 -0.004 C2 LG4 2 LG4 C3 C3 C 0 1 Y N N -8.730 70.120 17.000 1.377 0.004 0.001 C3 LG4 3 LG4 C4 C4 C 0 1 Y N N -8.418 69.079 16.113 0.706 1.219 -0.001 C4 LG4 4 LG4 C5 C5 C 0 1 Y N N -8.011 69.391 14.820 -0.677 1.210 -0.001 C5 LG4 5 LG4 C6 C6 C 0 1 Y N N -7.902 70.735 14.447 -1.345 -0.011 0.001 C6 LG4 6 LG4 N7 N7 N 0 1 N N N -7.478 71.068 13.205 -2.735 -0.036 0.000 N7 LG4 7 LG4 C8 C8 C 0 1 N N N -9.147 69.837 18.422 2.884 -0.034 0.001 C8 LG4 8 LG4 H2 H2 H 0 1 N N N -8.891 72.240 17.241 1.169 -2.117 -0.003 H2 LG4 9 LG4 H4 H4 H 0 1 N N N -8.493 68.049 16.430 1.251 2.151 -0.001 H4 LG4 10 LG4 H5 H5 H 0 1 N N N -7.782 68.607 14.114 -1.231 2.137 -0.002 H5 LG4 11 LG4 HN71 1HN7 H 0 0 N N N -7.200 70.419 12.497 -3.235 0.796 -0.001 HN71 LG4 12 LG4 HN72 2HN7 H 0 0 N N N -7.485 72.063 13.104 -3.205 -0.884 0.001 HN72 LG4 13 LG4 H81 1H8 H 0 1 N N N -9.698 68.886 18.460 3.247 -0.042 1.029 H81 LG4 14 LG4 H82 2H8 H 0 1 N N N -9.793 70.651 18.783 3.225 -0.933 -0.511 H82 LG4 15 LG4 H83 3H8 H 0 1 N N N -8.253 69.768 19.060 3.269 0.846 -0.514 H83 LG4 16 # # 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 LG4 N1 C2 SING Y N 1 LG4 N1 C6 DOUB Y N 2 LG4 C2 C3 DOUB Y N 3 LG4 C2 H2 SING N N 4 LG4 C3 C4 SING Y N 5 LG4 C3 C8 SING N N 6 LG4 C4 C5 DOUB Y N 7 LG4 C4 H4 SING N N 8 LG4 C5 C6 SING Y N 9 LG4 C5 H5 SING N N 10 LG4 C6 N7 SING N N 11 LG4 N7 HN71 SING N N 12 LG4 N7 HN72 SING N N 13 LG4 C8 H81 SING N N 14 LG4 C8 H82 SING N N 15 LG4 C8 H83 SING N N 16 # # 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 LG4 SMILES ACDLabs 10.04 "n1cc(ccc1N)C" LG4 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(N)nc1" LG4 SMILES CACTVS 3.341 "Cc1ccc(N)nc1" LG4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(nc1)N" LG4 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(nc1)N" LG4 InChI InChI 1.03 "InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)" LG4 InChIKey InChI 1.03 CMBSSVKZOPZBKW-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 LG4 "SYSTEMATIC NAME" ACDLabs 10.04 5-methylpyridin-2-amine LG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methylpyridin-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 LG4 "Create component" 2005-11-08 RCSB LG4 "Modify descriptor" 2011-06-04 RCSB LG4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LG4 _pdbx_chem_comp_synonyms.name 2-AMINO-5-PICOLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##